Gaussian 09 GINC-KIMIK2068 CBGUSER 000256454 EM64L-G09RevD.01 24-Feb-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 205.59879999999993 0 1 AuxInfo=1/0/N:14,15,10,11,3,8,13,6,4,12,7,9,5,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s1s5;s6;s7;s2s8;s9s12;s10;s11s14;s3;s3;s8;s10;s11;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26587.inp" -scrdir="/scratch/" chk=000256454.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256454 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 13 14 14 15 9 12 24 25 4 6 16 17 5 8 7 9 7 10 11 12 18 13 14 19 15 20 13 21 15 22 23 1.728 1.4047 1.0075 1.008 1.5106 1.5105 1.1068 1.1073 1.4354 1.3794 1.4663 1.3861 1.4329 1.3827 1.3873 1.4225 1.0846 1.3986 1.4083 1.0863 1.4078 1.0873 1.4098 1.0871 1.3931 1.0883 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 12 12 24 4 4 4 6 6 16 3 3 5 4 4 7 3 3 7 5 5 6 4 4 12 1 1 5 6 6 14 7 7 15 2 2 8 9 9 12 10 10 15 11 11 14 2 2 2 3 3 3 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 24 25 25 6 16 17 16 17 17 5 8 8 7 9 9 7 10 10 6 11 11 12 18 18 5 13 13 14 19 19 15 20 20 8 13 13 12 21 21 15 22 22 14 23 23 117.9601 117.9542 113.6903 103.0325 111.8882 111.7355 111.9026 111.8257 106.5803 110.1017 127.7344 122.1637 108.3643 117.9926 133.6431 110.3524 128.5085 121.1391 108.149 131.8903 119.9607 118.1912 121.1574 120.6437 120.8892 117.4755 121.6346 118.3869 121.3326 120.2804 118.6401 121.6202 119.7397 119.4174 119.78 120.7219 119.2916 119.986 120.7154 120.7348 119.2642 120.0009 121.1384 119.0235 119.8381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 D68 24 24 25 25 6 6 16 16 17 17 4 4 16 16 17 17 3 3 8 8 3 3 5 5 4 4 9 9 4 4 7 7 3 3 10 10 3 3 7 7 5 5 6 6 4 4 18 18 1 1 5 5 6 6 19 19 7 7 20 20 2 2 8 8 10 10 22 22 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 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 12 12 12 12 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15 8 13 8 13 5 8 5 8 5 8 7 10 7 10 7 10 7 9 7 9 12 18 12 18 6 11 6 11 1 13 1 13 5 11 5 11 14 19 14 19 15 20 15 20 2 13 2 13 12 21 12 21 15 22 15 22 14 23 14 23 9 21 9 21 11 23 11 23 -20.9098 162.3338 -163.7234 19.5202 -0.1058 179.7069 -120.479 59.3337 120.0994 -60.0879 0.0932 -179.9375 120.4565 -59.5741 -120.05 59.9194 0.0819 -179.8802 -179.7431 0.2947 179.6848 0.6883 -0.5229 -179.5195 -0.0206 179.9753 179.9332 -0.0709 -179.9536 -0.2574 0.096 179.7923 -0.0485 179.955 179.9795 -0.017 -179.9637 0.0123 0.0027 179.9787 -179.9777 0.0536 0.0179 -179.9508 -176.0015 0.7237 3.0005 179.7256 -179.8296 -0.7804 0.4642 179.5134 0.0101 179.9911 -179.9661 0.0149 -0.0052 -179.9892 179.9641 -0.0199 176.0161 -3.026 -0.6972 -179.7394 -0.0091 179.9748 -179.99 -0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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= 6555 NPrTT= 33240 LenC2= 6014 LenP2D= 20422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.09D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00635 0.00902 0.01343 0.01516 0.01569 0.01630 0.01700 0.01789 0.01826 0.01969 0.02032 0.02043 0.02084 0.02090 0.02104 0.02133 0.02169 0.02183 0.02194 0.02197 0.04852 0.07099 0.08559 0.09326 0.14913 0.16000 0.16000 0.16001 0.16001 0.16006 0.16040 0.16195 0.18900 0.22043 0.22704 0.23572 0.23962 0.24046 0.24738 0.25028 0.25101 0.25951 0.27642 0.30429 0.30640 0.32891 0.32944 0.34944 0.35022 0.35162 0.35207 0.35337 0.35690 0.35980 0.36622 0.38855 0.40655 0.41644 0.43005 0.43654 0.44358 0.45022 0.45960 0.46355 0.46784 0.47118 0.47703 0.48216 0.52457 RFO step: Lambda=-1.11739767D-06. 1 2 0.00045137 0.00000062 0.00007567 0.00007566 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 A43 A44 A45 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 D61 D62 D63 D64 D65 D66 D67 D68 3.46920 2.63623 1.91882 1.91899 2.87941 2.87701 2.09338 2.09341 2.71318 2.64289 2.78937 2.66186 2.70528 2.65357 2.67524 2.69804 2.07232 2.65442 2.67938 2.07195 2.67365 2.06497 2.69513 2.06838 2.67575 2.07069 2.07107 2.10805 2.11136 2.06376 1.80051 1.94834 1.94846 1.95373 1.95375 1.86129 1.91245 2.23257 2.13816 1.90000 2.03416 2.34902 1.92392 2.24812 2.11115 1.88790 2.30386 2.09143 2.08492 2.10634 2.09192 2.10855 2.03455 2.14009 2.07820 2.10643 2.09855 2.07555 2.10680 2.10083 2.10755 2.09691 2.07873 2.09030 2.09281 2.10008 2.09752 2.09415 2.09152 2.11252 2.08438 2.08628 -0.00312 3.13880 -3.14026 0.00167 -0.00006 3.14154 -2.10085 1.04074 2.10082 -1.04077 0.00010 -3.14157 2.09720 -1.04447 -2.09715 1.04436 0.00000 3.14146 3.14159 -0.00013 3.14155 -0.00002 -0.00004 3.14158 0.00006 -3.14154 -3.14137 0.00022 -3.14131 0.00010 0.00011 3.14152 -0.00010 3.14150 3.14156 -0.00002 -3.14150 0.00002 0.00001 3.14153 -3.14155 0.00002 0.00003 -3.14158 -3.14102 0.00024 0.00055 -3.14137 3.14152 0.00005 0.00010 -3.14137 0.00000 3.14154 -3.14152 0.00002 -0.00002 3.14158 3.14159 0.00001 3.14099 -0.00073 -0.00027 3.14119 0.00000 3.14159 -3.14153 0.00005 -0.00039 0.00008 0.00003 0.00002 0.00000 0.00007 0.00001 0.00000 -0.00008 0.00013 0.00003 0.00019 0.00000 0.00003 0.00011 0.00005 0.00004 0.00020 0.00012 0.00004 0.00007 0.00004 -0.00005 0.00005 0.00005 0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00006 0.00015 -0.00021 -0.00001 0.00003 -0.00002 -0.00004 0.00003 0.00001 0.00000 0.00003 -0.00003 0.00009 0.00015 -0.00024 0.00003 0.00000 -0.00003 0.00001 0.00004 -0.00005 -0.00004 0.00006 -0.00001 0.00014 -0.00011 -0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00005 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00243 0.00056 0.00027 0.00030 -0.00018 -0.00010 0.00003 0.00004 0.00028 -0.00017 0.00022 0.00010 0.00037 -0.00018 -0.00021 0.00016 -0.00002 0.00060 0.00033 0.00000 0.00040 0.00001 -0.00047 0.00005 -0.00028 0.00005 0.00000 -0.00039 -0.00032 -0.00084 0.00016 0.00002 0.00007 -0.00002 -0.00002 -0.00019 0.00010 -0.00001 -0.00009 -0.00019 0.00049 -0.00030 -0.00012 0.00006 0.00006 0.00005 0.00009 -0.00014 -0.00019 0.00022 -0.00003 0.00035 0.00041 -0.00076 0.00001 0.00015 -0.00016 0.00012 0.00035 -0.00047 -0.00034 0.00010 0.00023 0.00032 -0.00018 -0.00014 0.00000 -0.00017 0.00017 -0.00005 -0.00012 0.00018 0.00130 0.00111 -0.00074 -0.00092 -0.00005 -0.00002 -0.00013 -0.00010 0.00005 0.00009 0.00005 0.00004 0.00016 0.00015 -0.00011 -0.00012 0.00003 -0.00003 0.00000 -0.00007 -0.00002 -0.00034 0.00002 -0.00031 0.00000 -0.00003 0.00009 0.00005 0.00009 0.00014 0.00000 0.00005 -0.00004 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00003 0.00001 0.00000 -0.00021 -0.00003 0.00011 0.00029 -0.00011 0.00021 -0.00016 0.00017 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00028 -0.00005 0.00010 -0.00022 0.00000 0.00001 0.00002 0.00003 -0.00025 -0.00018 -0.00015 -0.00019 0.00006 0.00028 0.00003 -0.00003 -0.00040 0.00032 -0.00007 0.00031 -0.00023 0.00011 0.00028 0.00001 0.00010 0.00009 0.00007 0.00009 -0.00011 0.00008 0.00010 0.00010 0.00020 -0.00001 0.00007 -0.00018 -0.00014 0.00033 -0.00007 0.00003 -0.00012 0.00011 0.00005 0.00001 -0.00014 0.00021 -0.00007 0.00034 0.00042 -0.00076 0.00005 0.00008 -0.00013 -0.00018 0.00008 0.00011 0.00002 0.00016 -0.00018 0.00018 0.00043 -0.00061 0.00014 -0.00005 -0.00009 0.00000 0.00007 -0.00007 0.00001 0.00021 -0.00021 0.00046 -0.00049 0.00003 -0.00009 -0.00006 0.00015 -0.00003 -0.00018 0.00021 0.00149 0.00147 -0.00096 -0.00098 0.00018 0.00014 0.00008 0.00004 0.00013 0.00009 -0.00023 -0.00012 -0.00018 -0.00007 -0.00006 0.00005 -0.00007 0.00012 -0.00003 0.00015 0.00006 0.00031 0.00001 0.00027 -0.00008 0.00002 -0.00031 -0.00022 -0.00032 -0.00020 -0.00007 0.00004 0.00020 0.00011 0.00010 0.00002 -0.00013 -0.00001 -0.00001 0.00011 -0.00013 -0.00008 -0.00003 0.00002 -0.00015 -0.00013 -0.00041 -0.00039 0.00020 -0.00017 0.00009 -0.00028 0.00001 0.00008 -0.00010 -0.00003 0.00003 0.00002 -0.00002 -0.00003 0.00011 0.00047 0.00009 0.00045 -0.00003 -0.00002 -0.00010 -0.00009 -0.00267 0.00038 0.00012 0.00011 -0.00011 0.00019 0.00006 0.00001 -0.00012 0.00015 0.00016 0.00040 0.00014 -0.00008 0.00006 0.00017 0.00009 0.00069 0.00040 0.00009 0.00029 0.00009 -0.00037 0.00014 -0.00007 0.00004 0.00007 -0.00006 0.00006 0.00000 0.00009 0.00005 -0.00005 0.00009 0.00003 -0.00019 -0.00004 0.00020 -0.00016 0.00015 0.00091 -0.00105 -0.00006 0.00014 -0.00007 -0.00013 0.00016 -0.00003 -0.00017 0.00037 -0.00020 0.00053 0.00085 -0.00138 0.00015 0.00010 -0.00025 0.00012 0.00042 -0.00055 -0.00033 0.00031 0.00002 0.00078 -0.00067 -0.00011 -0.00009 -0.00023 0.00032 -0.00008 -0.00030 0.00039 0.00279 0.00259 -0.00170 -0.00190 0.00012 0.00012 -0.00005 -0.00006 0.00018 0.00018 -0.00018 -0.00008 -0.00002 0.00008 -0.00018 -0.00008 -0.00003 0.00008 -0.00003 0.00009 0.00003 -0.00003 0.00003 -0.00004 -0.00008 -0.00001 -0.00023 -0.00016 -0.00023 -0.00007 -0.00007 0.00009 0.00016 0.00011 0.00007 0.00002 -0.00012 -0.00003 -0.00002 0.00008 -0.00009 -0.00005 -0.00002 0.00002 -0.00037 -0.00017 -0.00030 -0.00010 0.00008 0.00004 -0.00007 -0.00011 0.00002 0.00007 -0.00008 -0.00002 0.00002 0.00001 -0.00002 -0.00004 0.00038 0.00043 0.00019 0.00023 -0.00002 0.00000 -0.00008 -0.00006 3.46652 2.63661 1.91894 1.91910 2.87930 2.87719 2.09344 2.09342 2.71306 2.64304 2.78953 2.66226 2.70542 2.65349 2.67531 2.69821 2.07241 2.65512 2.67978 2.07204 2.67394 2.06506 2.69476 2.06852 2.67568 2.07073 2.07114 2.10799 2.11142 2.06377 1.80060 1.94840 1.94840 1.95382 1.95378 1.86110 1.91241 2.23278 2.13800 1.90015 2.03507 2.34796 1.92385 2.24825 2.11108 1.88777 2.30402 2.09139 2.08475 2.10672 2.09172 2.10908 2.03539 2.13872 2.07836 2.10653 2.09830 2.07567 2.10723 2.10028 2.10722 2.09722 2.07875 2.09108 2.09213 2.09997 2.09743 2.09392 2.09184 2.11244 2.08408 2.08666 -0.00033 3.14139 3.14123 -0.00024 0.00007 -3.14153 -2.10091 1.04069 2.10100 -1.04059 -0.00008 3.14154 2.09718 -1.04439 -2.09733 1.04429 -0.00003 3.14155 3.14156 -0.00005 3.14158 -0.00006 -0.00001 3.14154 -0.00002 -3.14155 -3.14159 0.00006 -3.14153 0.00004 0.00004 -3.14158 0.00006 -3.14158 -3.14155 -0.00001 3.14156 0.00000 -0.00001 -3.14157 3.14154 -0.00003 0.00001 -3.14156 -3.14139 0.00008 0.00025 -3.14147 -3.14158 0.00009 0.00003 -3.14148 0.00002 -3.14157 3.14158 -0.00001 0.00000 3.14159 3.14157 -0.00003 3.14138 -0.00030 -0.00009 3.14142 -0.00002 3.14158 3.14157 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000395 0.000062 0.002545 0.000451 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.278961e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 13 14 14 15 9 12 24 25 4 6 16 17 5 8 7 9 7 10 11 12 18 13 14 19 15 20 13 21 15 22 23 1.8358 1.395 1.0154 1.0155 1.5237 1.5224 1.1078 1.1078 1.4358 1.3986 1.4761 1.4086 1.4316 1.4042 1.4157 1.4277 1.0966 1.4047 1.4179 1.0964 1.4148 1.0927 1.4262 1.0945 1.4159 1.0958 1.096 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A43 A44 A45 12 12 24 4 4 4 6 6 16 3 3 5 4 4 7 3 3 7 5 5 6 4 4 12 1 1 5 6 6 14 7 7 15 2 2 8 9 9 12 10 10 15 11 11 14 2 2 2 3 3 3 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 24 25 25 6 16 17 16 17 17 5 8 8 7 9 9 7 10 10 6 11 11 12 18 18 5 13 13 14 19 19 15 20 20 8 13 13 12 21 21 15 22 22 14 23 23 120.7824 120.9721 118.245 103.1617 111.6318 111.6384 111.9405 111.9418 106.6439 109.5751 127.9171 122.5078 108.8622 116.549 134.5888 110.2323 128.8077 120.96 108.1687 132.0014 119.8299 119.4569 120.6846 119.8585 120.8108 116.5709 122.6184 119.0723 120.6898 120.2379 118.9204 120.7109 120.3687 120.7535 120.1439 119.1026 119.7653 119.909 120.3257 120.1788 119.9857 119.8355 121.0386 119.4265 119.535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-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 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 D61 D62 D63 D64 D65 D66 D67 24 24 25 25 6 6 16 16 17 17 4 4 16 16 17 17 3 3 8 8 3 3 5 5 4 4 9 9 4 4 7 7 3 3 10 10 3 3 7 7 5 5 6 6 4 4 18 18 1 1 5 5 6 6 19 19 7 7 20 20 2 2 8 8 10 10 22 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 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 12 12 12 12 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 8 13 8 13 5 8 5 8 5 8 7 10 7 10 7 10 7 9 7 9 12 18 12 18 6 11 6 11 1 13 1 13 5 11 5 11 14 19 14 19 15 20 15 20 2 13 2 13 12 21 12 21 15 22 15 22 14 23 14 23 9 21 9 21 11 23 11 -0.179 179.84 180.0766 0.0956 -0.0034 -180.0031 -120.37 59.6303 120.3681 -59.6317 0.0057 180.0012 120.1607 -59.8438 -120.158 59.8375 0.0001 179.9926 179.9998 -0.0077 179.9975 -0.0012 -0.0022 179.9991 0.0036 -179.9969 -179.987 0.0126 -179.9836 0.0059 0.0064 -180.0041 -0.0058 -180.0055 -180.0018 -0.0014 180.0053 0.0014 0.0004 -180.0035 180.0022 0.0012 0.0018 -179.9993 -179.9673 0.014 0.0314 -179.9873 -180.0044 0.0029 0.0057 -179.987 0.0002 -180.003 180.0041 0.001 -0.0012 179.9993 179.9998 0.0003 179.9657 -0.0417 -0.0157 179.977 0.0002 179.9997 180.0034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 205.59879999999993 AuxInfo=1/0/N:14,15,10,11,3,8,13,6,4,12,7,9,5,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s1s5;s6;s7;s2s8;s9s12;s10;s11s14;s3;s3;s8;s10;s11;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.108553 0.000000 5.119492 5.031942 0.000000 4.031012 3.685636 1.510591 0.000000 2.714149 4.219027 2.415099 1.435402 0.000000 4.694935 6.040503 1.510460 2.364832 2.347791 0.000000 3.312175 5.657746 2.416679 2.352967 1.466251 1.432941 0.000000 4.548354 2.441279 2.595222 1.379418 2.463992 3.719070 3.670925 0.000000 1.727977 3.706154 3.710788 2.418574 1.386141 3.718150 2.622347 2.820883 0.000000 5.740135 7.409314 2.606537 3.725070 3.663885 1.382688 2.452404 5.051766 4.993790 0.000000 3.319396 6.797685 3.725939 3.718747 2.605934 2.442023 1.387299 4.992961 3.349356 2.840839 0.000000 3.994863 1.404715 3.853713 2.404260 2.815861 4.712652 4.257279 1.422547 2.423459 6.092592 5.399795 0.000000 2.678074 2.434758 4.291715 2.794489 2.431293 4.717509 3.857224 2.461786 1.398615 6.072359 4.728114 1.409824 0.000000 5.722782 8.309977 3.849257 4.702653 4.235770 2.397189 2.793236 6.078529 5.395992 1.408266 2.439474 6.934350 6.649375 0.000000 4.687401 8.046499 4.274042 4.696994 3.829271 2.777681 2.403874 6.051552 4.728611 2.435038 1.407777 6.643794 6.087528 1.393147 0.000000 5.834442 5.338581 1.106811 2.180253 3.180538 2.180316 3.181634 2.959826 4.403284 2.975203 4.420102 4.277080 4.862445 4.275295 4.846833 0.000000 5.829554 5.309634 1.107302 2.178730 3.176935 2.179737 3.178605 2.961991 4.398632 2.976192 4.416869 4.274276 4.859928 4.274990 4.844785 1.774995 0.000000 5.632886 2.681701 2.877482 2.151157 3.450971 4.253022 4.501411 1.084649 3.905495 5.477740 5.869791 2.184719 3.445003 6.650130 6.809184 2.990427 2.989975 0.000000 6.756397 7.914042 2.899182 4.270106 4.503539 2.157306 3.445229 5.487748 5.875236 1.086295 3.927096 6.674259 6.840267 2.169330 3.417431 3.015446 3.018323 5.717265 0.000000 2.647098 6.890986 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6.123401 4.798022 2.456362 1.414833 6.742627 6.164491 1.415946 0.000000 5.948574 5.363546 1.107769 2.189371 3.181528 2.192103 3.187309 2.986890 4.415282 3.009244 4.452977 4.312733 4.885256 4.319773 4.892436 0.000000 5.948830 5.363428 1.107787 2.189468 3.181595 2.192133 3.187318 2.987011 4.415434 3.009238 4.452944 4.312834 4.885439 4.319736 4.892392 1.776885 0.000000 5.749283 2.698452 2.906095 2.173445 3.477191 4.293791 4.538806 1.096625 3.914722 5.539929 5.934946 2.190894 3.455803 6.726108 6.883970 3.013334 3.013461 0.000000 6.888288 7.988908 2.928088 4.311667 4.531704 2.178430 3.464453 5.547707 5.928167 1.096427 3.954671 6.752193 6.902205 2.185922 3.450592 3.046609 3.046579 5.773415 0.000000 2.712461 6.959274 4.609369 4.300985 2.965636 3.460086 2.185931 5.449754 3.275002 3.950964 1.092733 5.612606 4.671218 3.453135 2.181526 5.320560 5.320523 6.431006 5.047377 0.000000 2.856954 2.692141 5.413348 3.903807 3.449871 5.787553 4.818015 3.457218 2.168940 7.141451 5.537400 2.192816 1.094537 7.638156 6.940806 5.964349 5.964623 4.368181 7.948515 5.223331 0.000000 6.868117 9.472501 4.809612 5.797697 5.376478 3.427486 3.925355 7.183806 6.563508 2.182661 3.452103 8.111508 7.828793 1.095761 2.179314 5.131559 5.131499 7.692351 2.517663 4.351511 8.731082 0.000000 5.217577 9.051200 5.415289 5.784686 4.795907 3.907909 3.430865 7.137139 5.556838 3.445644 2.174057 7.659385 6.954443 2.176233 1.095961 5.972469 5.972414 7.937372 4.351114 2.505758 7.635670 2.501360 0.000000 6.134083 1.015395 5.227185 4.055841 4.871750 6.428486 6.256691 2.668433 4.547561 7.778082 7.513578 2.104052 3.369787 8.815988 8.694522 5.388446 5.389070 2.480790 8.151458 7.703190 3.704796 9.850973 9.660763 0.000000 5.261246 1.015485 5.969291 4.542867 4.862653 6.878336 6.337710 3.377936 4.053884 8.280805 7.389495 2.106038 2.658673 9.105554 8.710391 6.292527 6.292763 3.711071 8.850105 7.327631 2.472948 10.188449 9.560992 1.743037 0.000000 0.9168867 0.4019848 0.2799547 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= 174 174 174 174 174 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 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= 6555 NPrTT= 33240 LenC2= 5998 LenP2D= 20309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.04D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1015.11689077867 -1015.20014208672 -0.083251308049 -1015.35857823471 -0.158436147991 -1015.35685670311 0.001721531601 -1015.37214240388 -0.015285700769 -1015.37412744987 -0.001985045983 -1015.37417435632 -0.000046906454 -1015.37418424111 -0.000009884790 -1015.37418512753 -0.000000886421 -1015.37419993570 -0.000014808166 -1015.37419997210 -0.000000036401 -1015.37419994946 0.000000022633 -1015.37420016678 -0.000000217316 -1015.37420017476 -0.000000007981 -1015.37420017510 -0.000000000341 -1015.37420017509 0.000000000009 -1015.37420017513 -0.000000000033 -1015.37420018 17 1.011918694455e+03 -4.383311398800e+03 1.356442216161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03371397e+00 -1.02462728e+00 3.41722090e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.010717572 0.045369589 0.000163237 -0.005188624 0.002369297 0.005158208 -0.000583813 -0.004546797 -0.000190207 -0.008222193 0.003907851 0.000889109 -0.009017646 -0.017020571 -0.000277253 0.010600387 0.002586559 -0.000052054 0.010259136 -0.013842488 -0.000114290 0.006834972 0.005052248 -0.000246477 0.014396262 -0.021746460 0.000616503 -0.006659016 -0.002335289 -0.000004591 -0.009363062 0.014378103 0.000071613 0.012616174 -0.007724904 -0.004086399 0.000742360 -0.002406310 -0.000164646 -0.011327097 -0.008684896 0.000063026 -0.001052392 0.012215635 0.000033586 0.000235821 -0.000588747 0.000389702 0.000208500 -0.000477382 -0.000183276 0.003256351 -0.007025209 -0.000242394 -0.001876868 -0.006364098 0.000001051 0.001280689 0.002908044 0.000001819 0.003722313 0.003495494 -0.000212150 -0.005430351 -0.000333100 0.000043026 -0.003597643 0.003234110 0.000028158 0.001912867 -0.011786943 -0.000631242 0.006970445 0.009366265 -0.001054058 0.045369589 0.008399790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1015.38375720537 -1015.38386382728 -0.000106621910 -1015.38386057517 0.000003252109 -1015.38386637254 -0.000005797370 -1015.38385002309 0.000016349451 -1015.38384970879 0.000000314293 -1015.38385019330 -0.000000484508 -1015.38385028303 -0.000000089731 -1015.38385030754 -0.000000024511 -1015.38385030765 -0.000000000107 -1015.38385030772 -0.000000000067 -1015.38385030773 -0.000000000017 -1015.38385031 12 1.011201639623e+03 -4.354744867485e+03 1.342637175181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 -100.695985 -14.016786 -9.962310 -9.961317 -9.918564 -9.911373 -9.908829 -9.908809 -9.908764 -9.906395 -9.904320 -9.898989 -9.897942 -9.897054 -9.894584 -9.175035 -7.000594 -6.987165 -6.986871 -0.850338 -0.809327 -0.779442 -0.750346 -0.714524 -0.683244 -0.666950 -0.641356 -0.624062 -0.569489 -0.541391 -0.526492 -0.516890 -0.480756 -0.465194 -0.457968 -0.423500 -0.406535 -0.400564 -0.392905 -0.384325 -0.380702 -0.364967 -0.357683 -0.349685 -0.331055 -0.318138 -0.316012 -0.300763 -0.296369 -0.289682 -0.265833 -0.259481 -0.223508 -0.218947 -0.210944 -0.169108 -0.050352 -0.042044 -0.024597 -0.011234 0.009546 0.049882 0.082307 0.086168 0.097265 0.110197 0.120741 0.135602 0.139703 0.139769 0.147624 0.159575 0.162740 0.182008 0.192384 0.199764 0.214814 0.220248 0.222640 0.237063 0.253318 0.261142 0.262891 0.265229 0.289035 0.289489 0.299709 0.304017 0.310733 0.329028 0.329905 0.343590 0.343970 0.347171 0.357312 0.374557 0.378208 0.378496 0.390082 0.393340 0.401795 0.406463 0.407366 0.419123 0.425293 0.436916 0.441086 0.448148 0.456966 0.460762 0.478713 0.488530 0.513446 0.521224 0.532657 0.549743 0.552711 0.567414 0.570318 0.590698 0.605048 0.629020 0.633945 0.647984 0.679999 0.696189 0.709482 0.711220 0.750149 0.755217 0.771421 0.799672 0.831796 0.844355 0.867358 0.906429 0.921661 0.937861 0.950459 0.966349 0.974112 1.002391 1.015732 1.042704 1.056515 1.101509 1.139754 1.143326 1.151262 1.180857 1.195592 1.217985 1.245118 1.291008 1.340461 1.376927 1.434241 1.453843 1.480730 5.885974 5.924178 5.964968 8.866402 22.264555 22.455910 22.531887 22.574387 22.594420 22.620726 22.654411 22.674694 22.713271 22.724443 22.742860 22.797245 22.821484 31.485794 217.773520 137.016851 22.047038 15.955647 15.957771 15.953467 15.952103 15.953924 15.952950 15.955649 15.953164 15.953604 15.954599 15.956223 15.956104 15.954670 21.398116 20.479352 20.497393 20.497164 1.833429 1.660136 2.053076 1.848141 1.702020 1.725460 1.784582 1.747053 1.580334 1.596666 1.541561 1.461570 1.490637 1.401299 1.427631 1.256486 1.436492 1.402841 0.898215 1.462969 1.630924 1.482869 1.324223 1.359000 1.086758 1.562811 1.082312 1.566659 1.436383 1.568159 1.485671 1.570665 2.345009 1.267616 1.390565 1.319608 1.465200 1.535881 1.397985 1.461037 2.682461 1.592315 1.260568 1.635574 1.105987 1.186214 1.149606 1.239456 1.160034 1.187980 1.860465 1.453014 1.198397 1.448505 1.155523 1.382813 1.170367 1.071751 1.697639 1.666438 1.189684 1.584806 1.100624 1.183690 1.313242 1.303968 1.641391 1.742998 1.168948 1.675677 1.393726 1.720230 1.343711 1.376401 1.790218 1.817664 1.638521 2.056344 1.504972 1.510469 2.196380 2.174709 1.441873 2.413788 1.807344 2.131065 2.417193 1.581881 2.566798 2.502466 1.621316 1.437121 1.980808 2.381181 1.646760 2.008497 1.754952 2.351533 2.535764 1.593704 2.551792 2.242118 2.905179 2.641096 3.319542 2.586440 2.681179 3.152426 2.517963 2.451858 2.512651 2.633585 2.604538 2.716636 2.538297 2.655552 3.178784 2.917165 2.971869 2.875410 2.969506 2.945603 2.952893 2.845484 3.038300 2.995633 2.604868 2.638951 3.285461 2.756158 2.813142 2.893474 2.830317 3.057324 2.888721 2.993095 3.123523 3.446622 2.913163 2.944689 16.518917 16.576223 16.510245 34.884961 57.411766 57.406884 57.409568 57.410915 57.402628 57.409772 57.411906 57.395113 57.387691 57.402630 57.397685 57.385987 57.381602 80.071183 561.982738 1.011201639623D+03 PT1012.300S 2018-02-24T05:20:29.000+01:00 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 N C C C C C C C C C C C C C H H H H H H H H H H -0.015669 -0.660345 -0.708813 0.362695 0.293265 0.287498 0.223182 -0.665972 -0.330998 -0.438097 -0.408731 0.498943 -0.481106 -0.244041 -0.246913 0.242172 0.243703 0.246608 0.245796 0.264454 0.249074 0.226718 0.227523 0.294696 0.294359 0.00000 -9.91137 -9.90883 -9.90881 -9.90876 -9.90639 -9.90432 -9.89899 -9.89794 -9.89705 -9.89458 -9.17503 -7.00059 -6.98717 -6.98687 -0.85034 -0.80933 -0.77944 -0.75035 -0.71452 -0.68324 -0.66695 -0.64136 -0.62406 -0.56949 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74383 1.22402 0.97470 1.00992 1.08776 0.92577 1.80209 1.78314 1.80235 0.22721 0.22898 0.22795 0.91584 0.67196 0.91172 0.94859 0.60284 0.98436 1.15902 0.83142 0.80990 0.75730 0.94871 0.98009 1.22809 0.19546 0.22977 0.56967 1.17420 0.81413 0.72038 0.69262 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0.05294 0.06271 0.25202 0.50543 0.25115 0.50542 0.25114 0.51510 0.24886 0.51671 0.24495 0.51361 0.22322 0.51098 0.24365 0.51629 0.26042 0.51626 0.25993 0.49521 0.19419 0.49493 0.19347 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 N C C C C C C C C C C C C C H H H H H H H H H H -0.073027 -0.709434 -0.702579 0.338538 0.314494 0.268623 0.216487 -0.680400 -0.280755 -0.422733 -0.400651 0.578258 -0.505815 -0.242888 -0.237204 0.243421 0.243440 0.236044 0.238337 0.263169 0.245373 0.223287 0.223816 0.310593 0.311606 0.00000 1.22928850e+00 -1.21033195e+00 2.39691017e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1245 -3.0764 0.0061 4.3848 -66.7632 -86.8773 -100.4582 -3.9358 0.0337 -0.0075 17.9364 -2.1777 -15.7586 -3.9358 0.0337 -0.0075 80.9792 -86.2777 0.0173 -5.7017 -31.1736 0.1660 -7.8159 -21.5031 0.0114 -0.0343 -2512.8906 -1440.5836 -117.4765 -107.8439 0.8045 -95.3565 -0.0869 -0.0016 -0.0790 -700.6944 -671.5027 -275.7720 -0.1944 0.0507 -9.8503 0 -1015.3838503 6.249E-9 1.534E-4 13.3352406,-1.6190791,-11.7161615,-2.9261917,0.0250262,-0.0055674 C01 [X(C13H10Cl1N1)] 1.2292885 -1.210332 0.0023969 @ 0.000079940 -0.000387006 -0.000002523 0.000074576 -0.000037393 0.000053534 0.000035759 0.000006284 0.000005130 -0.000170976 0.000066520 -0.000005758 0.000144301 -0.000499474 0.000003493 -0.000008168 0.000008177 -0.000007869 0.000018674 0.000044220 0.000002812 0.000044456 -0.000020031 0.000005425 -0.000272315 0.000979737 0.000004292 0.000089945 -0.000017361 -0.000004874 0.000028666 0.000028794 0.000003707 0.000038895 0.000158910 -0.000023023 0.000069570 -0.000417188 0.000003264 -0.000105888 0.000059116 -0.000001228 -0.000063205 0.000002089 -0.000000880 0.000003002 -0.000018544 0.000003706 0.000007018 -0.000005899 0.000004087 0.000044427 -0.000033285 -0.000007284 -0.000026625 -0.000034024 0.000001826 -0.000029012 0.000046673 -0.000000059 0.000006805 0.000061619 -0.000009497 -0.000010814 -0.000028750 0.000002181 0.000008362 0.000048165 -0.000000632 -0.000012338 -0.000038740 -0.000020473 0.000004944 0.000027392 -0.000009358 205.59879999999993 AuxInfo=1/0/N:14,15,10,11,3,8,13,6,4,12,7,9,5,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s1s5;s6;s7;s2s8;s9s12;s10;s11s14;s3;s3;s8;s10;s11;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000256454 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H10ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.59879999999993 0 1 AuxInfo=1/0/N:14,15,10,11,3,8,13,6,4,12,7,9,5,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s1s5;s6;s7;s2s8;s9s12;s10;s11s14;s3;s3;s8;s10;s11;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27043.inp" -scrdir="/scratch/" chk=000256454-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256454 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000950 0.000153 0.003977 0.001239 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.134416e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 985.5222092899 178 412 178 56 56 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 0 205.59879999999993 AuxInfo=1/0/N:14,15,10,11,3,8,13,6,4,12,7,9,5,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s1s5;s6;s7;s2s8;s9s12;s10;s11s14;s3;s3;s8;s10;s11;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.204466 0.000000 5.238237 5.076866 0.000000 4.138801 3.720542 1.523719 0.000000 2.829031 4.267424 2.418480 1.435754 0.000000 4.809782 6.098231 1.522448 2.386628 2.354991 0.000000 3.425680 5.716231 2.423780 2.368643 1.476071 1.431573 0.000000 4.652756 2.453876 2.626170 1.398554 2.485071 3.760074 3.706326 0.000000 1.835819 3.722849 3.728527 2.419381 1.408596 3.749820 2.661233 2.818101 0.000000 5.863940 7.488738 2.639932 3.768960 3.691694 1.404208 2.467687 5.115095 5.047347 0.000000 3.418198 6.880975 3.761027 3.761552 2.641872 2.463689 1.415677 5.054184 3.412573 2.858250 0.000000 4.111172 1.395035 3.899066 2.440962 2.872449 4.774979 4.323459 1.427740 2.448718 6.176285 5.491375 0.000000 2.765904 2.445082 4.320753 2.809319 2.467854 4.760055 3.904473 2.460336 1.404660 6.136355 4.798415 1.426202 0.000000 5.849946 8.406088 3.894812 4.760631 4.282457 2.432495 2.829649 6.155610 5.471688 1.417867 2.464254 7.036943 6.733070 0.000000 4.787660 8.137608 4.320383 4.750358 3.871289 2.811989 2.437853 6.123402 4.798022 2.456363 1.414834 6.742628 6.164492 1.415946 0.000000 5.948574 5.363546 1.107769 2.189371 3.181528 2.192103 3.187310 2.986889 4.415282 3.009244 4.452976 4.312733 4.885256 4.319772 4.892436 0.000000 5.948829 5.363427 1.107786 2.189468 3.181594 2.192133 3.187318 2.987010 4.415434 3.009238 4.452943 4.312833 4.885439 4.319737 4.892392 1.776885 0.000000 5.749283 2.698452 2.906095 2.173445 3.477191 4.293791 4.538806 1.096625 3.914722 5.539928 5.934945 2.190895 3.455804 6.726108 6.883970 3.013334 3.013460 0.000000 6.888288 7.988908 2.928087 4.311667 4.531704 2.178430 3.464453 5.547707 5.928167 1.096427 3.954671 6.752193 6.902205 2.185922 3.450592 3.046609 3.046579 5.773414 0.000000 2.712461 6.959274 4.609370 4.300986 2.965636 3.460087 2.185931 5.449754 3.275002 3.950964 1.092734 5.612606 4.671218 3.453135 2.181526 5.320561 5.320523 6.431007 5.047378 0.000000 2.856954 2.692141 5.413349 3.903807 3.449871 5.787553 4.818015 3.457219 2.168941 7.141452 5.537400 2.192816 1.094537 7.638156 6.940807 5.964350 5.964623 4.368182 7.948515 5.223331 0.000000 6.868117 9.472501 4.809612 5.797697 5.376478 3.427486 3.925355 7.183806 6.563508 2.182662 3.452103 8.111507 7.828793 1.095761 2.179314 5.131559 5.131499 7.692351 2.517663 4.351512 8.731083 0.000000 5.217576 9.051200 5.415288 5.784687 4.795907 3.907910 3.430865 7.137138 5.556838 3.445644 2.174058 7.659385 6.954443 2.176233 1.095961 5.972469 5.972414 7.937372 4.351114 2.505758 7.635670 2.501361 0.000000 6.134084 1.015395 5.227185 4.055841 4.871750 6.428485 6.256692 2.668433 4.547561 7.778082 7.513578 2.104052 3.369787 8.815988 8.694523 5.388446 5.389069 2.480790 8.151458 7.703191 3.704796 9.850974 9.660764 0.000000 5.261246 1.015486 5.969292 4.542867 4.862653 6.878336 6.337711 3.377937 4.053884 8.280805 7.389495 2.106038 2.658673 9.105554 8.710392 6.292527 6.292762 3.711071 8.850105 7.327632 2.472948 10.188450 9.560992 1.743037 0.000000 C13H10ClN 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 0 205.59879999999993 AuxInfo=1/0/N:14,15,10,11,3,8,13,6,4,12,7,9,5,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s1s5;s6;s7;s2s8;s9s12;s10;s11s14;s3;s3;s8;s10;s11;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9168867 0.4019849 0.2799547 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= 6555 NPrTT= 33240 LenC2= 5998 LenP2D= 20309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.04D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1015.14804049601 -1015.22029729378 -0.072256797773 -1015.36761707026 -0.147319776475 -1015.36546508379 0.002151986464 -1015.38109685117 -0.015631767374 -1015.38377031076 -0.002673459596 -1015.38382556500 -0.000055254236 -1015.38383798517 -0.000012420174 -1015.38383930392 -0.000001318742 -1015.38384748265 -0.000008178731 -1015.38384750396 -0.000000021312 -1015.38384753206 -0.000000028103 -1015.38384773512 -0.000000203055 -1015.38384774809 -0.000000012972 -1015.38384774851 -0.000000000417 -1015.38384774854 -0.000000000035 -1015.38384774854 0.000000000005 -1015.38384775 17 1.011201634098e+03 -4.354744818685e+03 1.342637127549e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 402653184 MDV= 275630759 LenX= 275630759 LenY= 275598634 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= 15931 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781475. 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= 15931 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= 8.76D-15 1.28D-09 XBig12= 7.55D+02 2.30D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.76D-15 1.28D-09 XBig12= 9.67D+01 1.93D+00. 75 vectors produced by pass 2 Test12= 8.76D-15 1.28D-09 XBig12= 6.03D-01 8.12D-02. 75 vectors produced by pass 3 Test12= 8.76D-15 1.28D-09 XBig12= 4.95D-04 2.64D-03. 62 vectors produced by pass 4 Test12= 8.76D-15 1.28D-09 XBig12= 8.29D-08 2.83D-05. 13 vectors produced by pass 5 Test12= 8.76D-15 1.28D-09 XBig12= 1.08D-11 3.39D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.28D-09 XBig12= 2.47D-15 5.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 377 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.909 9.806 172.006 -0.003 -0.006 63.508 505.441 23.585 368.338 -0.024 -0.014 96.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1175.900S 2018-02-24T05:25:31.000+01:00 -100.69598 -14.01679 -9.96231 -9.96132 -9.91856 -9.91138 -9.90883 -9.90881 -9.90876 -9.90639 -9.90432 -9.89899 -9.89794 -9.89705 -9.89458 -9.17503 -7.00059 -6.98717 -6.98687 -0.85034 -0.80933 -0.77944 -0.75035 -0.71452 -0.68325 -0.66695 -0.64136 -0.62406 -0.56949 -0.54139 -0.52649 -0.51689 -0.48076 -0.46520 -0.45797 -0.42350 -0.40654 -0.40057 -0.39290 -0.38433 -0.38070 -0.36497 -0.35768 -0.34969 -0.33106 -0.31813 -0.31601 -0.30076 -0.29637 -0.28968 -0.26583 -0.25948 -0.22351 -0.21895 -0.21095 -0.16911 -0.05035 -0.04204 -0.02460 -0.01124 0.00955 0.04988 0.08231 0.08617 0.09727 0.11019 0.12075 0.13560 0.13970 0.13977 0.14762 0.15958 0.16274 0.18201 0.19238 0.19977 0.21482 0.22025 0.22264 0.23706 0.25332 0.26114 0.26289 0.26523 0.28905 0.28949 0.29970 0.30404 0.31073 0.32903 0.32990 0.34360 0.34397 0.34717 0.35731 0.37457 0.37822 0.37849 0.39008 0.39334 0.40178 0.40646 0.40736 0.41914 0.42529 0.43692 0.44108 0.44814 0.45697 0.46075 0.47874 0.48852 0.51344 0.52123 0.53264 0.54974 0.55270 0.56740 0.57031 0.59070 0.60504 0.62901 0.63392 0.64798 0.67998 0.69618 0.70948 0.71122 0.75014 0.75521 0.77142 0.79967 0.83178 0.84434 0.86736 0.90643 0.92166 0.93786 0.95046 0.96635 0.97411 1.00239 1.01575 1.04270 1.05653 1.10151 1.13976 1.14333 1.15128 1.18084 1.19560 1.21798 1.24512 1.29100 1.34046 1.37693 1.43425 1.45385 1.48073 5.88597 5.92418 5.96495 8.86641 22.26455 22.45591 22.53189 22.57439 22.59442 22.62073 22.65441 22.67470 22.71327 22.72444 22.74286 22.79724 22.82148 31.48579 217.77352 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 N C C C C C C C C C C C C C H H H H H H H H H H -0.073062 -0.709409 -0.702600 0.338516 0.314430 0.268734 0.216346 -0.680406 -0.280575 -0.422764 -0.400550 0.578228 -0.505845 -0.242900 -0.237193 0.243418 0.243437 0.236037 0.238337 0.263143 0.245390 0.223291 0.223810 0.310585 0.311602 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 Cl N C C C C C C C C C C C C C -0.073062 -0.087221 -0.215745 0.338516 0.314430 0.268734 0.216346 -0.444369 -0.280575 -0.184428 -0.137407 0.578228 -0.260455 -0.019609 -0.013383 0.00000 -1.18144023e+00 -1.25707077e+00 -2.39747366e-03 2.58908940e+02 9.80618842e+00 1.72006070e+02 -2.76648332e-03 -5.89154872e-03 6.35076457e+01 -0.0024 -0.0018 -0.0016 1.5680 5.6639 9.5891 64.3464 101.7917 154.8774 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 64.3426 101.7901 154.8728 183.3165 204.0656 234.7104 235.6457 303.5758 335.7640 361.7802 377.8007 396.3066 407.0620 428.1208 495.1825 524.5655 530.3256 558.8916 577.9743 610.5349 655.7429 699.5380 714.5012 738.9557 775.8097 821.0507 842.7982 844.1343 855.2179 873.2561 935.0989 965.9941 968.2021 985.5743 993.1746 1029.4965 1039.6535 1095.0703 1130.0440 1135.7877 1171.2002 1181.0077 1202.7574 1216.4884 1264.8923 1300.8242 1327.1432 1376.0143 1390.9907 1428.1669 1443.1994 1462.4366 1469.4539 1494.3171 1569.5578 1589.4942 1618.6141 1640.3742 1647.0674 2982.7040 3027.1356 3120.2520 3123.5704 3133.1406 3153.7345 3154.8356 3177.3971 3568.4537 3708.7572 4.7032 4.8678 9.4477 4.3236 4.3132 4.7825 2.2108 6.9844 4.0300 1.0689 1.2449 4.8542 6.3877 2.8045 3.0111 4.4875 4.5185 5.4029 5.8724 3.2080 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