Gaussian 09 GINC-KIMIK2023 CBGUSER 000290995 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 241.0517999999999 0 1 AuxInfo=1/0/N:16,13,14,9,10,7,8,11,12,5,4,15,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:25ClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;s3s4s5;s4;s4;s5;s5;s7;s8;s9;s10;s1s11s12;s13s14;s7;s8;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24858.inp" -scrdir="/scratch/" chk=000290995.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290995 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 15 3 6 6 7 8 6 9 10 11 17 12 18 13 19 14 20 15 21 15 22 16 23 16 24 25 1.7248 1.7085 1.2998 1.49 1.4057 1.4048 1.488 1.4022 1.4026 1.3956 1.0918 1.3972 1.0936 1.3974 1.0901 1.3974 1.0907 1.3979 1.0901 1.3964 1.0904 1.3989 1.0894 1.399 1.0895 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 6 6 7 6 6 9 3 3 4 4 4 11 4 4 12 5 5 13 5 5 14 7 7 15 8 8 15 9 9 16 10 10 16 1 1 11 13 13 14 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 16 16 16 6 7 8 8 9 10 10 4 5 5 11 17 17 12 18 18 13 19 19 14 20 20 15 21 21 15 22 22 16 23 23 16 24 24 11 12 12 14 25 25 118.4982 119.3877 120.4089 120.2025 119.8077 119.8781 120.3106 116.4906 126.5379 116.9714 120.0889 120.1156 119.7955 120.073 119.9773 119.9477 119.6903 120.0771 120.2323 119.6409 120.2495 120.1095 118.7571 120.6412 120.6016 118.7566 120.5512 120.6915 120.1147 119.8603 120.025 120.1553 119.8216 120.0225 118.8869 118.9932 122.12 120.0871 119.9561 119.9568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 7 7 8 8 6 6 8 8 6 6 7 7 9 9 10 10 6 6 10 10 6 6 9 9 4 4 17 17 4 4 18 18 5 5 19 19 5 5 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 5 3 5 3 5 11 17 11 17 12 18 12 18 3 4 3 4 13 19 13 19 14 20 14 20 15 21 15 21 15 22 15 22 16 23 16 23 16 24 16 24 1 12 1 12 1 11 1 11 14 25 14 25 13 25 13 25 -179.6191 0.3495 -141.2211 38.8072 38.4187 -141.553 179.9791 0.0319 0.3385 -179.6086 179.8409 -0.6714 -0.5222 178.9655 -121.9959 57.9726 57.3058 -122.7257 179.0869 -0.7088 -0.2118 179.9925 -179.4164 0.4477 -0.1182 179.7459 0.0387 -179.8762 179.9861 0.0711 0.322 -179.9828 -179.1659 0.5293 0.3404 -179.6448 -179.8642 0.1506 0.3205 -179.9625 -179.5437 0.1732 179.7485 -0.241 -0.3366 179.6739 -179.9292 0.0603 0.376 -179.6345 -0.1396 179.9557 179.8456 -0.0591 -0.1931 179.7115 -179.9095 -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 3.00e-01 1.00e-07 1.00e-06 134 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37489 LenC2= 6621 LenP2D= 21792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.69D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00322 0.01128 0.01712 0.01844 0.02014 0.02065 0.02079 0.02092 0.02100 0.02104 0.02106 0.02109 0.02111 0.02113 0.02116 0.02125 0.02128 0.02130 0.02133 0.02233 0.02534 0.04589 0.13266 0.15964 0.15990 0.16000 0.16001 0.16002 0.16010 0.16013 0.16018 0.16051 0.21744 0.22002 0.22021 0.22209 0.23440 0.23640 0.24849 0.24995 0.25072 0.26414 0.27559 0.29901 0.33961 0.34380 0.34523 0.34716 0.34776 0.34797 0.34864 0.34880 0.34883 0.35212 0.35524 0.41517 0.41652 0.41771 0.42102 0.43452 0.44969 0.45446 0.45686 0.45776 0.45982 0.46117 0.46562 0.51268 0.70296 RFO step: Lambda=-1.19260457D-07. 1 2 0.00137452 0.00000085 0.00000061 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 3.43937 3.58895 2.50730 2.83973 2.68591 2.68841 2.82429 2.68465 2.68344 2.66665 2.06767 2.66143 2.06643 2.66708 2.07025 2.66606 2.06730 2.66169 2.06664 2.66461 2.06646 2.67229 2.06973 2.67348 2.06975 2.07032 2.01950 2.10139 2.10297 2.07866 2.08502 2.11558 2.08253 1.95338 2.25474 2.07507 2.10600 2.09489 2.08227 2.10677 2.07878 2.09763 2.10069 2.08811 2.09430 2.09672 2.09118 2.09524 2.07402 2.10652 2.10264 2.07434 2.10766 2.10117 2.09546 2.09041 2.09731 2.09994 2.08794 2.09529 2.07858 2.07801 2.12658 2.09074 2.09658 2.09586 -3.05062 0.09285 -2.63942 0.50051 0.48234 -2.66091 3.12135 -0.01188 -0.00069 -3.13392 -3.12174 0.02305 0.00029 -3.13811 -2.26459 0.87899 0.88833 -2.25127 3.13275 0.00555 -0.01996 3.13603 3.13127 -0.00001 0.00099 -3.13029 0.00016 -3.13814 3.13345 -0.00485 0.00063 -3.13434 3.13899 0.00402 0.02224 -3.12312 -3.13380 0.00402 0.01572 -3.13108 -3.13620 0.00018 3.13548 0.00079 -0.00940 3.13910 -3.13588 -0.00118 -0.00088 3.13381 -0.00544 3.13362 3.13994 -0.00418 -0.01354 3.13059 3.13329 -0.00577 0.00016 -0.00006 0.00008 0.00003 0.00004 0.00001 -0.00001 0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00005 -0.00001 -0.00004 -0.00001 0.00004 -0.00003 -0.00006 -0.00001 0.00007 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -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 0.00000 0.00000 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 0.00006 0.00016 0.00010 0.00016 0.00009 0.00003 0.00001 0.00002 0.00000 -0.00004 -0.00003 -0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00004 0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 0.00001 0.00014 0.00013 -0.00005 -0.00008 -0.00001 0.00001 0.00000 -0.00007 0.00006 0.00001 0.00003 0.00002 -0.00006 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00004 0.00000 -0.00005 0.00006 -0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00005 -0.00008 0.00000 -0.00001 0.00001 0.00011 -0.00018 0.00056 0.00082 0.00031 0.00057 -0.00022 -0.00004 0.00003 0.00020 0.00019 0.00015 -0.00006 -0.00010 0.00022 -0.00009 -0.00016 -0.00047 0.00011 -0.00011 0.00048 0.00027 -0.00008 0.00007 -0.00046 -0.00031 0.00004 0.00014 -0.00014 -0.00003 0.00002 0.00010 0.00006 0.00014 -0.00024 -0.00014 -0.00002 0.00008 0.00020 0.00014 0.00005 -0.00002 -0.00002 -0.00008 -0.00013 -0.00018 -0.00001 0.00005 -0.00009 -0.00003 -0.00003 0.00020 -0.00013 0.00011 0.00004 -0.00019 0.00011 -0.00012 0.00037 -0.00014 0.00005 -0.00007 0.00001 -0.00002 -0.00006 0.00009 0.00003 -0.00003 0.00001 0.00003 0.00002 -0.00001 -0.00003 0.00001 -0.00006 0.00001 -0.00003 -0.00008 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 -0.00008 0.00004 0.00001 -0.00005 -0.00010 0.00021 -0.00012 -0.00028 0.00013 0.00015 0.00002 -0.00001 0.00000 0.00006 -0.00002 -0.00004 0.00005 0.00000 -0.00005 0.00006 -0.00001 -0.00005 -0.00002 0.00005 -0.00003 -0.00007 0.00000 0.00008 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00008 0.00002 0.00006 -0.00003 0.00003 -0.00001 0.00029 0.00021 0.00109 0.00116 0.00084 0.00091 -0.00004 -0.00011 0.00020 0.00014 0.00000 0.00009 -0.00025 -0.00015 -0.00074 -0.00082 -0.00079 -0.00088 -0.00034 0.00004 -0.00029 0.00009 0.00026 0.00030 0.00021 0.00025 -0.00007 -0.00004 -0.00001 0.00002 0.00016 0.00008 0.00006 -0.00002 0.00020 0.00014 -0.00017 -0.00024 -0.00005 0.00004 -0.00009 0.00000 0.00004 -0.00002 0.00001 -0.00005 -0.00009 -0.00002 0.00000 0.00006 -0.00004 -0.00024 0.00003 -0.00018 -0.00004 0.00016 -0.00013 0.00008 0.00044 0.00002 0.00015 0.00009 0.00009 0.00001 -0.00005 0.00011 0.00003 -0.00007 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 0.00003 0.00001 -0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00016 -0.00004 -0.00013 -0.00010 0.00022 -0.00012 -0.00035 0.00019 0.00016 0.00005 0.00001 -0.00006 0.00009 -0.00003 -0.00006 0.00007 0.00000 -0.00006 0.00005 -0.00001 -0.00004 0.00002 0.00005 -0.00007 -0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00002 -0.00005 0.00006 -0.00002 -0.00003 0.00002 0.00001 0.00041 0.00003 0.00165 0.00198 0.00115 0.00148 -0.00026 -0.00015 0.00023 0.00034 0.00018 0.00024 -0.00031 -0.00025 -0.00052 -0.00092 -0.00095 -0.00135 -0.00023 -0.00007 0.00020 0.00036 0.00018 0.00037 -0.00026 -0.00006 -0.00003 0.00011 -0.00014 0.00000 0.00018 0.00018 0.00012 0.00012 -0.00003 0.00000 -0.00020 -0.00016 0.00016 0.00018 -0.00004 -0.00002 0.00002 -0.00010 -0.00012 -0.00024 -0.00010 0.00003 -0.00009 0.00003 -0.00007 -0.00004 -0.00010 -0.00007 0.00001 -0.00002 -0.00001 -0.00004 3.43980 3.58897 2.50745 2.83982 2.68600 2.68842 2.82424 2.68477 2.68347 2.66658 2.06765 2.66144 2.06643 2.66707 2.07024 2.66605 2.06726 2.66172 2.06665 2.66454 2.06647 2.67228 2.06973 2.67348 2.06975 2.07032 2.01956 2.10155 2.10293 2.07853 2.08492 2.11580 2.08241 1.95303 2.25493 2.07523 2.10605 2.09490 2.08221 2.10686 2.07874 2.09757 2.10076 2.08810 2.09424 2.09677 2.09117 2.09521 2.07404 2.10657 2.10257 2.07432 2.10764 2.10120 2.09546 2.09040 2.09732 2.09998 2.08792 2.09528 2.07853 2.07807 2.12656 2.09071 2.09660 2.09587 -3.05022 0.09288 -2.63777 0.50249 0.48349 -2.65943 3.12109 -0.01203 -0.00046 -3.13358 -3.12155 0.02329 -0.00002 -3.13836 -2.26511 0.87807 0.88738 -2.25262 3.13251 0.00548 -0.01977 3.13639 3.13145 0.00036 0.00074 -3.13035 0.00013 -3.13803 3.13331 -0.00485 0.00081 -3.13417 3.13911 0.00414 0.02221 -3.12312 -3.13400 0.00386 0.01588 -3.13091 -3.13624 0.00016 3.13551 0.00069 -0.00951 3.13886 -3.13597 -0.00116 -0.00097 3.13384 -0.00551 3.13358 3.13984 -0.00426 -0.01353 3.13056 3.13328 -0.00581 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000023 0.004948 0.001375 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.520060e-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 R25 R26 1 2 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 15 3 6 6 7 8 6 9 10 11 17 12 18 13 19 14 20 15 21 15 22 16 23 16 24 25 1.82 1.8992 1.3268 1.5027 1.4213 1.4226 1.4945 1.4207 1.42 1.4111 1.0942 1.4084 1.0935 1.4114 1.0955 1.4108 1.094 1.4085 1.0936 1.41 1.0935 1.4141 1.0953 1.4147 1.0953 1.0956 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 6 6 7 6 6 9 3 3 4 4 4 11 4 4 12 5 5 13 5 5 14 7 7 15 8 8 15 9 9 16 10 10 16 1 1 11 13 13 14 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 16 16 16 6 7 8 8 9 10 10 4 5 5 11 17 17 12 18 18 13 19 19 14 20 20 15 21 21 15 22 22 16 23 23 16 24 24 11 12 12 14 25 25 115.709 120.4009 120.4912 119.0983 119.4628 121.2137 119.3203 111.9204 129.1869 118.8926 120.6648 120.0283 119.3052 120.7092 119.1051 120.1854 120.3606 119.6396 119.9946 120.133 119.8158 120.0486 118.8327 120.6946 120.4724 118.8509 120.76 120.388 120.061 119.7716 120.167 120.3178 119.63 120.0515 119.0938 119.061 121.8441 119.7908 120.125 120.084 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 7 7 8 8 6 6 8 8 6 6 7 7 9 9 10 10 6 6 10 10 6 6 9 9 4 4 17 17 4 4 18 18 5 5 19 19 5 5 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 4 5 3 5 3 5 11 17 11 17 12 18 12 18 3 4 3 4 13 19 13 19 14 20 14 20 15 21 15 21 15 22 15 22 16 23 16 23 16 24 16 24 1 12 1 12 1 11 1 11 14 25 14 25 13 25 13 -174.7878 5.3197 -151.2279 28.6769 27.6362 -152.459 178.8403 -0.6806 -0.0395 -179.5605 -178.8623 1.3207 0.0165 -179.8005 -129.7516 50.3624 50.8977 -128.9883 179.4932 0.3181 -1.1437 179.6813 179.4086 -0.0008 0.057 -179.3524 0.0093 -179.802 179.5337 -0.2776 0.036 -179.5847 179.851 0.2303 1.2744 -178.9417 -179.5535 0.2305 0.9008 -179.3978 -179.6912 0.0102 179.6499 0.0454 -0.5383 179.8571 -179.6726 -0.0679 -0.0504 179.5543 -0.3117 179.5434 179.9053 -0.2397 -0.7755 179.3694 179.5243 -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 0 241.0517999999999 AuxInfo=1/0/N:16,13,14,9,10,7,8,11,12,5,4,15,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:25ClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;s3s4s5;s4;s4;s5;s5;s7;s8;s9;s10;s1s11s12;s13s14;s7;s8;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.370109 0.000000 6.676036 1.708493 0.000000 4.497731 3.970331 2.374312 0.000000 6.786138 3.016467 2.491349 2.538790 0.000000 5.987669 2.593773 1.299823 1.489988 1.488031 0.000000 3.987258 5.030077 3.562351 1.405689 2.979351 2.500319 0.000000 3.988549 4.557568 2.888901 1.404812 3.743590 2.512474 2.436444 0.000000 6.853429 4.066713 3.559905 3.116816 1.402240 2.500988 3.409910 4.134663 0.000000 7.800130 3.135465 3.156359 3.630757 1.402553 2.502146 3.830008 4.918605 2.432813 0.000000 2.694215 6.308019 4.734181 2.427112 4.335803 3.784859 1.395638 2.812100 4.563596 5.203887 0.000000 2.694351 5.938529 4.250688 2.427493 4.894945 3.794106 2.812114 1.397182 5.129079 6.054003 2.445363 0.000000 7.919031 4.964347 4.780163 4.438731 2.420733 3.782438 4.490221 5.508448 1.397359 2.802222 5.580512 6.430343 0.000000 8.744638 4.241500 4.489950 4.810404 2.420407 3.782910 4.812137 6.115590 2.801335 1.397370 6.109255 7.185173 2.424091 0.000000 1.724807 6.666853 4.984921 2.772932 5.107771 4.262881 2.404019 2.403976 5.283875 6.147269 1.397942 1.396354 6.439141 7.158893 0.000000 8.799695 5.038023 5.157223 5.138857 2.793805 4.281774 5.090788 6.362845 2.423041 2.423586 6.274872 7.348019 1.398912 1.398960 7.287588 0.000000 4.851376 5.064909 3.851567 2.169846 2.695564 2.707890 1.091842 3.425804 3.190897 3.221041 2.157384 3.903949 4.024012 4.043095 3.396759 4.389360 0.000000 4.855917 4.191643 2.662895 2.169025 4.049603 2.726444 3.426591 1.093590 4.464526 5.223153 3.905607 2.161847 5.858983 6.453717 3.399078 6.721597 4.327962 0.000000 6.300990 4.494588 3.739470 2.951939 2.164891 2.710692 3.371102 3.662594 1.090105 3.420071 4.315862 4.546626 2.162151 3.891436 4.801795 3.412230 3.465337 3.962500 0.000000 8.025856 2.878408 3.030184 3.860576 2.167532 2.715707 4.099471 5.104449 3.421775 1.090735 5.457737 6.252308 3.892946 2.161377 6.375215 3.412388 3.519615 5.365011 4.321625 0.000000 2.844215 7.177434 5.672665 3.419763 5.000972 4.663735 2.164962 3.902179 5.161072 5.708052 1.090143 3.429745 5.987520 6.458279 2.166620 6.585419 2.493801 4.995677 4.999059 5.967328 0.000000 2.846797 6.594796 4.947872 3.419661 5.841988 4.675967 3.902478 2.165626 6.026956 7.035385 3.430859 1.090412 7.341460 8.185094 2.166361 8.319573 4.994316 2.497406 5.348205 7.214635 4.325847 0.000000 8.230401 5.884899 5.665990 5.147752 3.408449 4.656618 5.154478 6.082755 2.157577 3.891583 6.083129 6.888688 1.089368 3.411154 6.868579 2.160732 4.766819 6.428540 2.488620 4.982300 6.435157 7.738783 0.000000 9.601885 4.775415 5.227100 5.710626 3.408149 4.657420 5.647106 7.039138 3.890792 2.157249 6.927450 8.107242 3.411215 1.089459 8.035934 2.160823 4.794976 7.372228 4.980895 2.486333 7.198729 9.120292 4.310631 0.000000 9.691421 5.996067 6.227005 6.199065 3.883320 5.371276 6.066488 7.419153 3.409570 3.409968 7.186335 8.363307 2.160120 2.160170 8.239582 1.089517 5.309249 7.786799 4.311344 4.310871 7.401138 9.334718 2.488044 2.488106 0.000000 0.7551418 0.2236790 0.1849577 -9.93423 -9.93095 -9.92607 -9.92568 -9.92466 -9.92313 -9.92062 -9.91996 -9.91870 -9.91795 -9.91755 -9.19635 -9.19479 -7.02367 -7.02003 -7.00802 -7.00681 -7.00640 -7.00606 -0.90828 -0.83989 -0.80372 -0.78872 -0.74851 -0.70638 -0.69694 -0.69542 -0.67734 -0.59255 -0.57398 -0.56527 -0.55731 -0.51782 -0.49208 -0.46268 -0.44941 -0.43368 -0.43009 -0.42071 -0.40542 -0.40257 -0.39867 -0.39234 -0.37128 -0.35943 -0.34725 -0.34056 -0.33236 -0.32803 -0.31937 -0.30855 -0.29963 -0.27837 -0.26155 -0.25172 -0.24395 -0.24068 -0.21741 -0.21540 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22.67966 22.69607 22.77699 22.77999 31.48264 217.52780 217.76129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71605 -100.71361 -14.04551 -9.97113 -9.96750 -9.93423 -9.93095 -9.92607 -9.92568 -9.92466 -9.92313 -9.92062 -9.91996 -9.91870 -9.91795 -9.91755 -9.19635 -9.19479 -7.02367 -7.02003 -7.00802 -7.00681 -7.00640 -7.00606 -0.90828 -0.83989 -0.80372 -0.78872 -0.74851 -0.70638 -0.69694 -0.69542 -0.67734 -0.59255 -0.57398 -0.56527 -0.55731 -0.51782 -0.49208 -0.46268 -0.44941 -0.43368 -0.43009 -0.42071 -0.40542 -0.40257 -0.39867 -0.39234 -0.37128 -0.35943 -0.34725 -0.34056 -0.33236 -0.32803 -0.31937 -0.30855 -0.29963 -0.27837 -0.26155 -0.25172 -0.24395 -0.24068 -0.21741 -0.21540 -0.08902 -0.06044 -0.05897 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Cl 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AuxInfo=1/0/N:16,13,14,9,10,7,8,11,12,5,4,15,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:25ClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;s3s4s5;s4;s4;s5;s5;s7;s8;s9;s10;s1s11s12;s13s14;s7;s8;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.626721 0.000000 6.740530 1.899192 0.000000 4.635325 4.120210 2.346753 0.000000 6.989717 3.146706 2.549510 2.581111 0.000000 6.137912 2.748379 1.326808 1.502721 1.494549 0.000000 4.102952 5.262244 3.612051 1.421322 3.011322 2.537718 0.000000 4.101264 4.634911 2.782481 1.422645 3.839632 2.539999 2.451682 0.000000 6.986537 4.254477 3.661339 3.115677 1.420657 2.518058 3.254205 4.284514 0.000000 8.096102 3.204745 3.220956 3.735967 1.420015 2.539643 4.016814 5.018513 2.451626 0.000000 2.790950 6.533503 4.765219 2.461155 4.404417 3.836342 1.411130 2.833016 4.470224 5.414173 0.000000 2.791757 6.034921 4.166510 2.460454 5.008027 3.835835 2.833245 1.408369 5.269470 6.195304 2.463303 0.000000 8.089391 5.144918 4.901061 4.469690 2.457046 3.818045 4.381607 5.680640 1.411358 2.829564 5.524226 6.605015 0.000000 9.051394 4.328743 4.583899 4.914666 2.453218 3.829854 4.960772 6.247440 2.824003 1.410817 6.297689 7.356708 2.447278 0.000000 1.820034 6.836400 4.962641 2.815306 5.212534 4.317879 2.427390 2.426568 5.324849 6.337429 1.408507 1.410049 6.518481 7.356708 0.000000 9.056508 5.179897 5.278554 5.218084 2.837908 4.332324 5.120784 6.530335 2.447682 2.450919 6.353689 7.539310 1.414113 1.414746 7.443077 0.000000 4.958867 5.354381 3.963563 2.184912 2.687053 2.751550 1.094164 3.446326 2.881971 3.445988 2.167936 3.927380 3.758185 4.189617 3.418036 4.330421 0.000000 4.966052 4.184086 2.491846 2.175562 4.141491 2.738276 3.439234 1.093505 4.682905 5.270258 3.926477 2.174383 6.092395 6.553006 3.422809 6.904501 4.346554 0.000000 6.341214 4.707574 3.840348 2.895054 2.181247 2.720051 3.068992 3.823095 1.095530 3.444023 4.075145 4.670434 2.176706 3.919524 4.755706 3.440290 2.997531 4.250342 0.000000 8.360066 2.882868 3.066311 3.991269 2.181284 2.758170 4.387052 5.172241 3.443845 1.093968 5.757096 6.376527 3.923530 2.175506 6.600333 3.441617 3.911178 5.336007 4.349039 0.000000 2.920853 7.433471 5.729907 3.455080 5.057927 4.718305 2.182389 3.926586 5.000286 5.942882 1.093620 3.451001 5.853489 6.659248 2.177661 6.628587 2.504974 5.020067 4.663535 6.326002 0.000000 2.919995 6.650293 4.839145 3.454896 5.967663 4.718747 3.926699 2.180513 6.222414 7.165508 3.450079 1.093526 7.574212 8.359445 2.178075 8.543816 5.020821 2.517470 5.558730 7.302411 4.347964 0.000000 8.349476 6.082028 5.793725 5.157333 3.447199 4.690847 4.969579 6.267947 2.174081 3.924795 5.941721 7.066828 1.095256 3.441559 6.906384 2.180809 4.395227 6.707531 2.502880 5.018762 6.180111 7.998340 0.000000 9.947797 4.827794 5.315416 5.832178 3.443271 4.709280 5.854983 7.162907 3.919228 2.172075 7.176741 8.281284 3.440675 1.095263 8.266160 2.180147 5.037080 7.440960 5.014735 2.500104 7.486148 9.284645 4.348391 0.000000 9.958429 6.136540 6.357093 6.283836 3.933470 5.427880 6.096878 7.598420 3.440772 3.442713 7.266410 8.569132 2.180616 2.180746 8.404342 1.095565 5.247045 7.985418 4.345756 4.345306 7.440868 9.578968 2.514359 2.512410 0.000000 0.7316673 0.2144290 0.1744693 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= 186 186 186 186 186 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 7503 NPrTT= 37489 LenC2= 6588 LenP2D= 21603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.42D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 185 185 185 186 186 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1474.41289374377 -1474.44950360003 -0.036609856257 -1474.60418792997 -0.154684329940 -1474.10588862920 0.498299300766 -1474.60916588579 -0.503277256585 -1474.67212760691 -0.062961721126 -1474.67296149789 -0.000833890976 -1474.67309846659 -0.000136968699 -1474.67311287015 -0.000014403562 -1474.67311561415 -0.000002743997 -1474.67329594137 -0.000180327222 -1474.67329609567 -0.000000154295 -1474.67329579957 0.000000296092 -1474.67329620620 -0.000000406627 -1474.67329621531 -0.000000009106 -1474.67329621564 -0.000000000332 -1474.67329621568 -0.000000000041 -1474.67329621566 0.000000000018 -1474.67329622 18 1.470173457027e+03 -5.814378779221e+03 1.699933503704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.49837394e-01 -1.00868290e+00 3.30693684e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.041657222 -0.016567499 0.007986012 -0.060385967 0.029796967 -0.010631497 0.063735255 -0.000727841 0.002643214 -0.011250864 0.009870111 -0.001790736 0.007185110 0.007060996 -0.004786203 -0.000957041 -0.022717743 0.007552853 -0.006089973 -0.006199916 -0.001463274 0.001352577 0.010179774 0.001698401 0.005052996 -0.000351256 0.006306309 -0.002599997 0.000915251 -0.007808493 -0.001136898 -0.006618489 -0.002841386 0.001285404 0.007898348 0.002392373 -0.001199013 -0.003685997 0.010136777 -0.006042179 -0.002079715 -0.008722951 -0.019538070 0.006845617 -0.004134793 -0.008657658 -0.006777130 0.002125858 -0.001322345 -0.001019748 -0.000393218 -0.001564186 -0.000177165 -0.000384141 0.002712739 0.000806874 0.002203496 0.000636634 0.000516686 -0.002339316 0.001345224 -0.002238039 -0.000499809 0.002168757 0.000580137 0.001221908 -0.000591817 -0.001578546 0.003775785 -0.002578376 -0.001111028 -0.002981776 -0.003217534 -0.002620650 0.000734607 0.063735255 0.013193351 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1474.69311047399 -1474.69316984266 -0.000059368673 -1474.69316945766 0.000000384999 -1474.69317003707 -0.000000579405 -1474.69317016446 -0.000000127389 -1474.69317019113 -0.000000026673 -1474.69317019179 -0.000000000659 -1474.69317019179 0.000000000002 -1474.69317019182 -0.000000000036 -1474.69317019184 -0.000000000016 -1474.69317019 10 1.469215170488e+03 -5.765826696551e+03 1.676238305081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.714608 -100.700668 -14.062577 -9.984211 -9.979945 -9.947758 -9.942137 -9.936551 -9.936235 -9.934981 -9.932401 -9.928388 -9.927040 -9.926643 -9.925247 -9.924361 -9.193622 -9.178066 -7.019366 -7.005760 -7.005500 -7.005214 -6.990107 -6.989120 -0.874172 -0.823979 -0.795995 -0.778011 -0.733411 -0.708954 -0.698313 -0.694657 -0.681449 -0.597325 -0.575735 -0.566589 -0.560058 -0.518433 -0.492277 -0.456545 -0.447377 -0.431925 -0.426608 -0.420946 -0.405058 -0.403049 -0.395161 -0.392591 -0.369208 -0.353592 -0.344685 -0.337828 -0.333132 -0.328497 -0.319274 -0.301458 -0.289628 -0.279496 -0.261692 -0.255794 -0.246259 -0.243511 -0.231819 -0.223567 -0.106256 -0.092621 -0.065724 -0.062597 -0.052121 -0.023901 -0.015816 0.071020 0.082635 0.088023 0.091545 0.116402 0.125420 0.129508 0.132847 0.136804 0.140578 0.149886 0.157957 0.176895 0.188003 0.197484 0.201287 0.217810 0.233691 0.242395 0.257169 0.264498 0.267543 0.279027 0.284349 0.290121 0.299538 0.312453 0.320090 0.325294 0.338334 0.340179 0.347748 0.348690 0.350811 0.360586 0.365563 0.375409 0.376274 0.382609 0.390012 0.395582 0.400062 0.409833 0.413580 0.424511 0.434269 0.436580 0.452970 0.469741 0.471009 0.490442 0.501436 0.512298 0.521318 0.548027 0.561213 0.571500 0.589001 0.600110 0.600976 0.611888 0.627116 0.634097 0.654403 0.673692 0.679991 0.688661 0.690721 0.703934 0.726235 0.731411 0.744908 0.774641 0.789829 0.819298 0.873805 0.889426 0.901469 0.916992 0.926230 0.946030 0.955858 0.975638 0.980731 1.021614 1.038478 1.079302 1.086784 1.115491 1.127797 1.158630 1.174874 1.218803 1.232883 1.297230 1.348311 1.367262 1.443850 1.479626 5.863631 5.876823 5.894948 5.898841 5.910746 5.927425 8.628849 8.795636 22.239459 22.377884 22.496578 22.535812 22.542782 22.549146 22.592731 22.629863 22.654093 22.668262 22.678756 22.751271 22.756203 31.455113 217.493567 217.697263 137.016882 137.017255 22.047767 15.956554 15.952965 15.954338 15.954084 15.954276 15.954679 15.954553 15.954387 15.954447 15.954634 15.956026 15.955863 15.955805 21.398085 21.399930 20.479066 20.497426 20.479693 20.497707 20.499174 20.500194 1.952728 1.909560 1.554090 2.268010 2.562525 1.683790 1.809919 1.644851 2.260035 1.679549 1.599064 1.502112 1.589942 1.361770 1.124168 1.572982 1.537162 1.494526 1.422012 1.433468 1.289528 1.225411 1.725804 1.270269 1.126084 1.354944 1.595924 1.323912 1.388014 1.462490 1.422719 1.807199 2.048486 2.375765 2.025508 1.167950 1.259621 1.423785 2.265459 1.840659 1.916443 2.519813 1.436597 1.580124 1.451510 2.681746 1.740883 1.708657 1.415166 1.514853 1.235534 1.149419 1.213520 1.162359 1.278165 1.305854 1.366915 1.447515 1.534892 1.229979 1.125082 1.308995 0.851763 1.238635 1.427528 1.221371 1.735491 1.547996 1.580686 1.399778 1.316770 1.482787 1.418729 1.628663 1.839292 1.496712 1.892658 1.844976 1.463754 1.750327 1.694775 1.551174 1.471084 1.861717 1.775118 1.763369 1.875080 2.179177 1.854613 2.040166 1.958163 2.065312 1.726135 1.791097 2.110350 1.764626 2.362104 2.266348 2.289176 2.316050 2.292586 1.994228 2.472294 2.527536 2.198513 3.262669 2.874837 2.240097 2.514120 3.090977 2.129779 2.509716 3.017136 2.674523 2.455112 2.770129 2.740034 2.554281 2.615424 2.531995 2.852834 2.558538 2.735776 2.780148 2.865214 3.037353 2.918101 3.031656 2.963847 3.064071 3.126109 3.117617 3.091011 3.342375 2.966593 2.921392 2.924107 2.712147 2.537982 2.799760 2.713977 3.335533 2.813233 3.487552 2.968132 2.905107 16.518789 16.516391 16.515052 16.580352 16.528349 16.541027 34.734432 34.860035 57.410771 57.405164 57.413097 57.406463 57.407325 57.407238 57.405243 57.397283 57.390105 57.392461 57.396684 57.381546 57.381106 80.062893 561.679952 561.919761 1.469215170488D+03 PT1630.500S 2018-04-11T19:07:07.000+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 Cl Cl N C C C C C C C C C C C C C H H H H H H H H H -0.002144 0.108974 -0.316968 0.398218 0.306380 -0.032736 -0.365116 -0.377138 -0.379890 -0.367558 -0.206215 -0.202946 -0.220135 -0.230359 -0.158588 -0.236490 0.259814 0.273105 0.254127 0.266935 0.258803 0.259493 0.236151 0.237009 0.237274 0.00000 -9.94776 -9.94214 -9.93655 -9.93623 -9.93498 -9.93240 -9.92839 -9.92704 -9.92664 -9.92525 -9.92436 -9.19362 -9.17807 -7.01937 -7.00576 -7.00550 -7.00521 -6.99011 -6.98912 -0.87417 -0.82398 -0.79600 -0.77801 -0.73341 -0.70895 -0.69831 -0.69466 -0.68145 -0.59733 -0.57574 -0.56659 -0.56006 -0.51843 -0.49228 -0.45655 -0.44738 -0.43193 -0.42661 -0.42095 -0.40506 -0.40305 -0.39516 -0.39259 -0.36921 -0.35359 -0.34469 -0.33783 -0.33313 -0.32850 -0.31927 -0.30146 -0.28963 -0.27950 -0.26169 -0.25579 -0.24626 -0.24351 -0.23182 -0.22357 -0.10626 -0.09262 -0.06572 -0.06260 -0.05212 -0.02390 -0.01582 0.07102 0.08263 0.08802 0.09155 0.11640 0.12542 0.12951 0.13285 0.13680 0.14058 0.14989 0.15796 0.17689 0.18800 0.19748 0.20129 0.21781 0.23369 0.24239 0.25717 0.26450 0.26754 0.27903 0.28435 0.29012 0.29954 0.31245 0.32009 0.32529 0.33833 0.34018 0.34775 0.34869 0.35081 0.36059 0.36556 0.37541 0.37627 0.38261 0.39001 0.39558 0.40006 0.40983 0.41358 0.42451 0.43427 0.43658 0.45297 0.46974 0.47101 0.49044 0.50144 0.51230 0.52132 0.54803 0.56121 0.57150 0.58900 0.60011 0.60098 0.61189 0.62712 0.63410 0.65440 0.67369 0.67999 0.68866 0.69072 0.70393 0.72623 0.73141 0.74491 0.77464 0.78983 0.81930 0.87381 0.88943 0.90147 0.91699 0.92623 0.94603 0.95586 0.97564 0.98073 1.02161 1.03848 1.07930 1.08678 1.11549 1.12780 1.15863 1.17487 1.21880 1.23288 1.29723 1.34831 1.36726 1.44385 1.47963 5.86363 5.87682 5.89495 5.89884 5.91075 5.92743 8.62885 8.79564 22.23946 22.37788 22.49658 22.53581 22.54278 22.54915 22.59273 22.62986 22.65409 22.66826 22.67876 22.75127 22.75620 31.45511 217.49357 217.69726 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 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-0.06989 0.36625 1.36410 1.60980 -0.68761 -0.93591 -0.91810 0.25591 0.08443 -0.89852 -0.18991 0.50813 0.08860 -0.13772 -0.34497 -0.04895 0.37889 -0.03990 0.18852 -0.19812 -0.55998 -0.12877 -0.29195 0.59007 -0.49121 0.26351 1.82596 0.53981 -0.23126 2.67196 -0.47480 -1.01374 0.63919 1.34680 -0.30002 0.13498 -0.53900 0.19581 0.50216 -0.20960 -0.48794 -0.00948 -0.29542 0.33603 -0.36701 -0.23114 -0.06138 -0.91308 -0.11618 0.42100 0.10540 -0.52690 -0.57948 -0.03289 0.13522 0.15113 0.45058 -1.35041 1.58752 -1.48503 -0.93705 -0.55648 0.49975 3.22433 -1.02200 0.13961 0.13271 0.05401 -2.17932 0.00138 0.02148 -0.01079 -0.00284 0.00322 -0.01172 0.00693 -0.00156 -0.06860 0.08813 -0.05662 -0.02050 -0.09287 -0.00481 -0.05454 0.03712 0.04364 -0.04000 0.01840 0.00938 -0.03148 -0.00651 0.00102 -0.00023 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22402 0.97464 1.01032 1.08922 0.92792 1.78484 1.80090 1.80173 0.22866 0.22737 0.22786 0.69582 0.90076 0.90520 0.61754 0.91873 0.96313 0.74389 1.22395 0.97484 1.01154 1.10137 0.91634 1.78473 1.79840 1.80245 0.22932 0.22812 0.22812 0.68634 0.86252 0.91102 0.61332 0.90331 0.99324 1.16050 0.82950 0.93614 0.96235 0.78080 0.99172 0.90165 0.23288 0.17478 0.29651 1.17437 0.81390 0.75280 0.45979 0.88148 0.91578 0.80086 -0.10535 -0.22288 0.19650 1.17434 0.81391 0.75168 0.42855 0.86786 0.83357 0.90553 -0.02787 0.10198 -0.17516 1.17446 0.81372 0.77640 0.38884 0.92222 0.86869 0.75597 0.06757 -0.00094 0.22076 1.17440 0.81397 0.75463 0.56804 0.92508 0.91961 0.76186 0.11149 0.09707 0.23125 1.17440 0.81399 0.75601 0.56219 0.89954 0.95212 0.75258 0.03512 0.19827 0.20383 1.17440 0.81398 0.75391 0.55855 0.89307 0.81305 0.90025 0.15135 0.16586 0.14590 1.17441 0.81400 0.75571 0.55077 0.85898 0.82791 0.91664 0.08310 0.17022 0.20802 1.17437 0.81409 0.75347 0.51984 0.89653 0.94178 0.78080 -0.03500 0.15326 0.20919 1.17438 0.81407 0.75307 0.53072 0.93153 0.90425 0.78262 0.10527 -0.01932 0.22670 1.17441 0.81415 0.75567 0.52264 0.86754 0.82468 0.91395 0.03527 0.17973 0.13552 1.17441 0.81415 0.75564 0.52829 0.87920 0.82018 0.90655 0.14462 0.13057 0.07247 1.17453 0.81396 0.75327 0.65116 0.77504 0.93184 0.81858 -0.02283 -0.00698 0.22642 1.17444 0.81415 0.75754 0.53986 0.88275 0.82465 0.88912 0.15097 0.19208 0.00586 0.51279 0.22168 0.51000 0.21175 0.51429 0.22756 0.51393 0.21918 0.51082 0.22924 0.51074 0.22834 0.51512 0.25027 0.51512 0.24991 0.51512 0.24947 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl N C C C C C C C C C C C C C H H H H H H H H H -0.042502 -0.012823 -0.266819 0.332768 0.325616 0.012323 -0.357398 -0.348051 -0.370326 -0.359756 -0.208333 -0.203303 -0.223560 -0.226082 -0.115003 -0.231422 0.265535 0.278251 0.258146 0.266884 0.259941 0.260919 0.234609 0.234971 0.235416 0.00000 -5.70752956e-01 -1.26012230e+00 3.57245721e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4507 -3.2029 0.9080 3.6315 -105.0105 -108.9771 -104.4024 11.3573 1.5219 3.2673 1.1195 -2.8471 1.7277 11.3573 1.5219 3.2673 -137.6025 -64.6363 23.6244 -9.2654 -19.2371 -2.7512 -39.8092 -19.0010 23.1620 10.3038 -5550.4520 -1651.0980 -483.1593 422.8542 -232.9741 235.5639 236.4218 -280.8678 196.0728 -1107.6624 -985.1973 -359.3921 79.1153 -111.5964 89.0433 0 -1474.6931702 3.709E-9 4.153E-5 0.8322892,-2.1167585,1.2844693,8.4439048,1.1314871,2.4291429 C01 [X(C13H9Cl2N1)] -0.570753 -1.2601223 0.3572457 @ 0.000144493 -0.000050367 0.000024597 0.000047577 -0.000022026 0.000005585 -0.000040386 0.000097317 -0.000036890 -0.000040647 0.000052723 0.000033700 0.000038833 0.000041958 -0.000083084 -0.000036567 -0.000122493 0.000019884 0.000058696 -0.000019224 0.000001267 0.000013763 -0.000025093 -0.000015419 -0.000021045 -0.000021667 0.000035989 -0.000034152 0.000002846 0.000021322 -0.000007992 -0.000010738 -0.000000531 0.000030581 -0.000014973 -0.000000365 0.000010248 0.000000692 0.000003304 0.000009776 -0.000006239 0.000008879 -0.000185628 0.000101856 -0.000027675 -0.000001760 -0.000005762 0.000000391 0.000016915 0.000003532 -0.000003901 -0.000003256 0.000005334 -0.000005490 -0.000012584 0.000004510 0.000001212 -0.000001901 -0.000018235 0.000010740 0.000010836 0.000009134 0.000001853 -0.000009141 0.000008657 -0.000002997 0.000004406 0.000001124 0.000001181 0.000004042 -0.000010439 0.000003252 0.000004893 -0.000002426 0.000003198 241.0517999999999 AuxInfo=1/0/N:16,13,14,9,10,7,8,11,12,5,4,15,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:25ClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;s3s4s5;s4;s4;s5;s5;s7;s8;s9;s10;s1s11s12;s13s14;s7;s8;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000290995 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H9Cl2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.0517999999999 0 1 AuxInfo=1/0/N:16,13,14,9,10,7,8,11,12,5,4,15,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:25ClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;s3s4s5;s4;s4;s5;s5;s7;s8;s9;s10;s1s11s12;s13s14;s7;s8;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25413.inp" -scrdir="/scratch/" chk=000290995-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 000290995 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000240 0.000063 0.035996 0.011770 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.866934e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1145.6800793467 194 444 194 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.0517999999999 AuxInfo=1/0/N:16,13,14,9,10,7,8,11,12,5,4,15,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:25ClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;s3s4s5;s4;s4;s5;s5;s7;s8;s9;s10;s1s11s12;s13s14;s7;s8;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.626721 0.000000 6.740530 1.899192 0.000000 4.635325 4.120209 2.346753 0.000000 6.989718 3.146706 2.549510 2.581112 0.000000 6.137913 2.748379 1.326808 1.502720 1.494550 0.000000 4.102953 5.262243 3.612050 1.421322 3.011322 2.537718 0.000000 4.101264 4.634911 2.782481 1.422645 3.839632 2.539999 2.451682 0.000000 6.986537 4.254476 3.661338 3.115676 1.420657 2.518057 3.254205 4.284513 0.000000 8.096103 3.204744 3.220956 3.735967 1.420015 2.539643 4.016813 5.018513 2.451626 0.000000 2.790950 6.533502 4.765218 2.461156 4.404417 3.836342 1.411130 2.833015 4.470224 5.414173 0.000000 2.791758 6.034920 4.166510 2.460454 5.008027 3.835835 2.833245 1.408369 5.269469 6.195303 2.463303 0.000000 8.089391 5.144917 4.901061 4.469690 2.457045 3.818045 4.381607 5.680639 1.411358 2.829565 5.524226 6.605015 0.000000 9.051393 4.328743 4.583898 4.914665 2.453218 3.829854 4.960772 6.247439 2.824003 1.410818 6.297689 7.356707 2.447278 0.000000 1.820034 6.836400 4.962641 2.815307 5.212534 4.317879 2.427390 2.426568 5.324848 6.337428 1.408506 1.410050 6.518481 7.356708 0.000000 9.056509 5.179897 5.278554 5.218084 2.837908 4.332324 5.120784 6.530336 2.447683 2.450920 6.353689 7.539310 1.414114 1.414746 7.443078 0.000000 4.958867 5.354381 3.963563 2.184912 2.687053 2.751550 1.094163 3.446326 2.881971 3.445988 2.167936 3.927379 3.758184 4.189617 3.418036 4.330421 0.000000 4.966052 4.184086 2.491846 2.175562 4.141492 2.738276 3.439234 1.093506 4.682905 5.270259 3.926477 2.174383 6.092395 6.553006 3.422809 6.904502 4.346555 0.000000 6.341215 4.707574 3.840349 2.895054 2.181247 2.720051 3.068993 3.823095 1.095530 3.444023 4.075145 4.670434 2.176705 3.919524 4.755706 3.440291 2.997530 4.250343 0.000000 8.360066 2.882867 3.066311 3.991269 2.181284 2.758171 4.387052 5.172241 3.443844 1.093967 5.757096 6.376527 3.923530 2.175505 6.600334 3.441617 3.911178 5.336008 4.349039 0.000000 2.920853 7.433471 5.729906 3.455080 5.057927 4.718305 2.182389 3.926585 5.000286 5.942881 1.093620 3.451001 5.853489 6.659248 2.177661 6.628587 2.504974 5.020067 4.663534 6.326002 0.000000 2.919995 6.650293 4.839145 3.454896 5.967664 4.718747 3.926700 2.180514 6.222414 7.165508 3.450079 1.093526 7.574212 8.359445 2.178076 8.543817 5.020821 2.517470 5.558730 7.302411 4.347964 0.000000 8.349477 6.082028 5.793724 5.157333 3.447198 4.690847 4.969579 6.267947 2.174082 3.924795 5.941721 7.066828 1.095255 3.441559 6.906384 2.180809 4.395227 6.707532 2.502880 5.018762 6.180111 7.998341 0.000000 9.947797 4.827794 5.315416 5.832178 3.443270 4.709280 5.854982 7.162907 3.919227 2.172075 7.176740 8.281283 3.440675 1.095263 8.266159 2.180146 5.037079 7.440961 5.014734 2.500105 7.486148 9.284646 4.348389 0.000000 9.958430 6.136540 6.357093 6.283837 3.933470 5.427881 6.096878 7.598420 3.440772 3.442713 7.266410 8.569132 2.180617 2.180747 8.404342 1.095565 5.247045 7.985419 4.345756 4.345306 7.440869 9.578969 2.514358 2.512410 0.000000 C13H9Cl2N 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 0 241.0517999999999 AuxInfo=1/0/N:16,13,14,9,10,7,8,11,12,5,4,15,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:25ClClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;s3s4s5;s4;s4;s5;s5;s7;s8;s9;s10;s1s11s12;s13s14;s7;s8;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7316674 0.2144290 0.1744693 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= 7503 NPrTT= 37489 LenC2= 6588 LenP2D= 21603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.42D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 185 185 186 186 186 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1474.46895845520 -1474.47027890971 -0.001320454505 -1474.60929912860 -0.139020218892 -1474.19831454974 0.410984578864 -1474.65009333101 -0.451778781277 -1474.68965332138 -0.039559990369 -1474.69237828564 -0.002724964254 -1474.69285669643 -0.000478410798 -1474.69291174578 -0.000055049348 -1474.69291892097 -0.000007175187 -1474.69319827023 -0.000279349264 -1474.69319812423 0.000000146003 -1474.69319813470 -0.000000010470 -1474.69319881276 -0.000000678057 -1474.69319890148 -0.000000088725 -1474.69319890291 -0.000000001430 -1474.69319890316 -0.000000000251 -1474.69319890322 -0.000000000055 -1474.69319890321 0.000000000005 -1474.69319890 19 1.469214809860e+03 -5.765826046153e+03 1.676237958044e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 939524096 MDV= 760491875 LenX= 760491875 LenY= 760453798 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613033. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.07D-14 1.28D-09 XBig12= 5.88D+02 1.15D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.07D-14 1.28D-09 XBig12= 1.29D+02 2.32D+00. 75 vectors produced by pass 2 Test12= 1.07D-14 1.28D-09 XBig12= 1.06D+00 1.89D-01. 75 vectors produced by pass 3 Test12= 1.07D-14 1.28D-09 XBig12= 1.10D-03 4.15D-03. 65 vectors produced by pass 4 Test12= 1.07D-14 1.28D-09 XBig12= 2.39D-07 4.81D-05. 12 vectors produced by pass 5 Test12= 1.07D-14 1.28D-09 XBig12= 2.51D-11 4.15D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.28D-09 XBig12= 5.60D-15 6.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 379 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.409 -5.461 169.222 12.923 2.787 94.722 468.926 -33.632 365.569 39.122 5.699 179.217 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1383.500S 2018-04-11T19:13:01.000+02:00 -100.71462 -100.70066 -14.06258 -9.98421 -9.97995 -9.94776 -9.94214 -9.93655 -9.93624 -9.93498 -9.93240 -9.92840 -9.92706 -9.92665 -9.92526 -9.92437 -9.19363 -9.17806 -7.01938 -7.00577 -7.00549 -7.00522 -6.99011 -6.98912 -0.87417 -0.82398 -0.79601 -0.77801 -0.73341 -0.70896 -0.69831 -0.69466 -0.68145 -0.59733 -0.57574 -0.56659 -0.56006 -0.51844 -0.49229 -0.45655 -0.44738 -0.43193 -0.42661 -0.42095 -0.40506 -0.40305 -0.39516 -0.39259 -0.36921 -0.35360 -0.34469 -0.33783 -0.33314 -0.32850 -0.31928 -0.30146 -0.28963 -0.27949 -0.26169 -0.25580 -0.24626 -0.24351 -0.23182 -0.22357 -0.10626 -0.09262 -0.06573 -0.06260 -0.05212 -0.02390 -0.01582 0.07102 0.08262 0.08802 0.09154 0.11640 0.12541 0.12950 0.13284 0.13681 0.14058 0.14988 0.15796 0.17688 0.18800 0.19747 0.20127 0.21780 0.23368 0.24236 0.25714 0.26449 0.26753 0.27900 0.28433 0.29011 0.29953 0.31244 0.32009 0.32526 0.33834 0.34017 0.34774 0.34866 0.35081 0.36056 0.36554 0.37540 0.37627 0.38262 0.39002 0.39557 0.40005 0.40982 0.41355 0.42450 0.43427 0.43655 0.45296 0.46977 0.47103 0.49046 0.50143 0.51231 0.52134 0.54804 0.56120 0.57151 0.58898 0.60011 0.60096 0.61188 0.62710 0.63410 0.65437 0.67367 0.67996 0.68866 0.69073 0.70391 0.72621 0.73142 0.74490 0.77461 0.78982 0.81929 0.87380 0.88942 0.90146 0.91697 0.92622 0.94603 0.95586 0.97563 0.98073 1.02158 1.03845 1.07930 1.08676 1.11546 1.12780 1.15864 1.17486 1.21879 1.23289 1.29722 1.34832 1.36728 1.44387 1.47962 5.86360 5.87687 5.89495 5.89883 5.91079 5.92740 8.62885 8.79562 22.23945 22.37788 22.49657 22.53580 22.54277 22.54914 22.59273 22.62986 22.65409 22.66825 22.67875 22.75127 22.75619 31.45511 217.49357 217.69725 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl N C C C C C C C C C C C C C H H H H H H H H H -0.042562 -0.012788 -0.266819 0.332759 0.325456 0.012334 -0.357404 -0.348068 -0.370300 -0.359761 -0.208348 -0.203376 -0.223544 -0.226037 -0.114868 -0.231434 0.265548 0.278248 0.258142 0.266927 0.259946 0.260946 0.234616 0.234961 0.235429 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl N C C C C C C C C C C C C C -0.042562 -0.012788 -0.266819 0.332759 0.325456 0.012334 -0.091855 -0.069820 -0.112158 -0.092834 0.051598 0.057570 0.011072 0.008923 -0.114868 0.003994 0.00000 -3.38851549e-01 -1.38734276e+00 4.23472518e-02 2.58409308e+02 -5.46086394e+00 1.69221537e+02 1.29233346e+01 2.78664836e+00 9.47215342e+01 -4.0532 -0.0014 0.0017 0.0021 5.1575 13.7216 38.3407 53.6688 60.4123 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.1900 53.5830 60.3988 69.7934 117.2501 153.2927 194.2752 222.5889 229.5755 258.0402 310.1669 337.9836 401.8869 409.3819 415.8171 462.0510 479.5402 544.7392 609.7964 622.3908 628.1648 657.0551 686.3800 702.6667 721.9148 738.9668 778.3805 831.9409 841.9603 856.1402 918.3067 943.5103 962.5779 975.9189 982.7382 989.1660 1000.0180 1001.8946 1028.8231 1073.4130 1086.1104 1112.2463 1156.9542 1176.2033 1187.9506 1194.8692 1272.2441 1295.4963 1322.8927 1359.0002 1378.0470 1393.9808 1433.1671 1469.1226 1472.1980 1505.0607 1575.3274 1585.0807 1593.8107 1607.9870 3130.8929 3139.0185 3150.5223 3155.2914 3162.0469 3162.6551 3172.9125 3175.9037 3181.6377 4.2524 9.5690 4.8535 5.6662 10.2719 7.2653 7.1099 9.4608 11.8980 6.3871 6.9137 5.1655 2.8285 2.9176 6.9811 5.7451 3.7369 4.9762 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