Gaussian 09 GINC-KIMIK2027 CBGUSER 000222366 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 177.54409999999996 0 1 AuxInfo=1/0/N:9,10,5,8,6,12,7,11,1,4,3,2/E:(1,2)/CRV:8.3,11.1/rA:28ClOO1NCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s2;s4s5;s7;s7;s3s4;s1s11;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18541.inp" -scrdir="/scratch/" chk=000222366.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 000222366 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 35 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 6 7 11 8 11 26 6 8 13 14 15 16 9 10 17 18 19 20 21 22 23 24 25 12 27 28 1.7733 1.4452 1.4536 1.2191 1.4851 1.3906 1.0156 1.5293 1.5307 1.1097 1.1123 1.1037 1.1028 1.5269 1.5252 1.1124 1.1132 1.12 1.0949 1.0937 1.0985 1.0935 1.0977 1.0982 1.522 1.109 1.1131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 6 8 8 11 6 6 6 8 8 13 2 2 2 5 5 15 2 2 2 9 9 10 4 4 4 5 5 18 7 7 7 20 20 21 7 7 7 23 23 24 3 3 4 1 1 1 11 11 27 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 7 11 26 26 8 13 14 13 14 14 5 15 16 15 16 16 9 10 17 10 17 17 5 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 4 12 12 11 27 28 27 28 28 115.2002 120.2015 116.1299 121.5779 112.9709 109.7568 108.6857 110.9365 109.7755 104.3386 103.2234 109.3049 109.0374 112.5755 112.4903 109.9366 110.1466 102.388 108.4385 112.8963 111.1162 111.4391 112.2941 108.0682 108.8426 111.1756 109.5799 106.6946 111.5945 112.1771 110.5499 107.6341 107.4003 107.2536 111.7341 110.7412 111.0514 108.4758 108.2085 106.4349 122.3131 120.9703 116.5291 111.6734 109.0505 108.5282 110.8696 109.2383 107.3568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 11 11 11 26 26 26 8 8 26 26 8 8 8 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 2 2 2 10 10 10 17 17 17 2 2 2 9 9 9 17 17 17 3 3 3 4 4 4 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 6 6 6 7 7 7 8 8 8 8 8 8 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 5 15 16 9 10 17 5 18 19 5 18 19 3 12 3 12 2 15 16 2 15 16 2 15 16 4 18 19 4 18 19 4 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 27 28 1 27 28 174.9438 54.9331 -65.2701 72.7643 -166.9122 -49.0266 -105.7598 131.2551 15.7487 58.061 -64.9242 179.5694 -9.4766 175.4575 -172.4003 12.5338 -166.2296 -48.4886 76.3875 69.394 -172.8651 -47.989 -44.1377 73.6032 -161.5207 -71.8039 49.4151 167.1103 51.9253 173.1442 -69.1606 166.7178 -72.0633 45.6319 164.1343 -74.9899 44.6714 50.3683 171.2441 -69.0946 -75.6781 45.1977 164.859 177.959 56.9108 -61.1185 -63.6452 175.3066 57.2773 62.2278 -58.8204 -176.8497 139.6458 -98.5237 19.5888 -45.2174 76.6131 -165.2744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 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 28 28 28 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= 5886 NPrTT= 28740 LenC2= 5257 LenP2D= 17135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.13D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00362 0.00384 0.00403 0.00434 0.00540 0.00977 0.01002 0.01052 0.01911 0.03463 0.03510 0.04100 0.04452 0.04705 0.04917 0.05321 0.05420 0.05473 0.05632 0.05691 0.05704 0.05883 0.06592 0.06797 0.07476 0.08459 0.09593 0.11004 0.11998 0.12970 0.13392 0.14068 0.14999 0.15978 0.16000 0.16003 0.16023 0.16053 0.16089 0.16223 0.16679 0.18771 0.19800 0.21503 0.22107 0.22296 0.22698 0.23315 0.25260 0.25797 0.27020 0.29393 0.29775 0.29824 0.30355 0.30814 0.31830 0.32301 0.32323 0.32359 0.32399 0.32635 0.32743 0.33223 0.33413 0.33865 0.33913 0.33931 0.34040 0.34279 0.34476 0.34563 0.38151 0.40731 0.45015 0.47681 0.89993 RFO step: Lambda=-1.34718920D-07. 1 2 3 0.00194232 0.00000194 0.00000000 0.00000163 0.00000127 0.00000127 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 A46 A47 A48 A49 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 3.59685 2.76712 2.80167 2.40252 2.78733 2.58809 1.93489 2.89994 2.91971 2.08825 2.09075 2.10885 2.10347 2.91433 2.89754 2.10766 2.09402 2.08523 2.08947 2.08801 2.08797 2.08783 2.08494 2.08729 2.89272 2.07783 2.07771 2.00047 2.13329 2.09648 2.05328 1.98200 1.90592 1.89153 1.91559 1.89685 1.86841 1.86480 1.92211 1.92981 1.92880 1.93329 1.88551 1.95337 1.83501 1.88751 1.96453 1.90698 1.91400 1.98202 1.89816 1.85695 1.92440 1.91431 1.88457 1.92358 1.95569 1.92068 1.87819 1.89199 1.89202 1.93222 1.92632 1.92083 1.89916 1.89612 1.88829 2.18147 2.03691 2.06480 2.01248 1.84744 1.84681 1.91531 1.91496 1.92440 2.97716 0.88172 -1.20079 1.21069 -2.93451 -0.89075 -1.88478 2.24877 0.22273 1.23828 -0.91135 -2.93740 -0.01613 3.13029 -3.13962 0.00679 -3.12644 -1.03530 1.05373 1.01274 3.10388 -1.09027 -1.01688 1.07426 -3.11989 -1.15595 0.97922 3.05232 0.98272 3.11789 -1.09219 3.02066 -1.12735 0.94575 3.08932 -1.10289 1.00361 1.02697 3.11794 -1.05874 -1.10381 0.98717 3.09367 3.10338 0.99957 -1.08338 -1.04903 3.13034 1.04739 1.07776 -1.02605 -3.10900 3.13819 -1.06135 1.05563 -0.00782 2.07582 -2.09038 -0.00003 -0.00002 0.00003 0.00006 -0.00006 -0.00003 0.00000 0.00001 0.00010 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00005 -0.00003 0.00004 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00003 0.00006 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00009 -0.00002 0.00009 0.00014 -0.00007 -0.00002 0.00005 -0.00004 0.00009 -0.00003 -0.00003 0.00006 0.00001 0.00008 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00011 -0.00002 -0.00004 -0.00024 0.00006 0.00015 -0.00023 -0.00028 0.00018 -0.00005 -0.00008 0.00004 0.00022 0.00009 0.00003 -0.00003 -0.00006 0.00007 -0.00009 0.00002 0.00001 -0.00007 0.00001 0.00002 0.00000 0.00003 0.00002 -0.00011 -0.00002 -0.00004 0.00013 -0.00017 -0.00003 -0.00002 0.00005 0.00006 0.00011 -0.00020 0.00002 0.00008 0.00002 -0.00001 0.00009 -0.00001 0.00002 -0.00004 -0.00011 -0.00018 -0.00007 0.00002 -0.00004 0.00038 -0.00015 -0.00015 -0.00003 -0.00014 -0.00011 -0.00013 0.00018 0.00017 0.00007 0.00001 0.00000 -0.00010 -0.00027 0.00054 -0.00011 0.00070 0.00005 0.00010 -0.00001 0.00021 0.00026 0.00015 -0.00012 -0.00006 -0.00018 0.00020 0.00024 0.00036 0.00019 0.00022 0.00034 0.00042 0.00046 0.00058 -0.00013 -0.00020 -0.00009 -0.00017 -0.00024 -0.00012 -0.00019 -0.00026 -0.00015 -0.00017 -0.00008 -0.00025 -0.00013 -0.00004 -0.00022 -0.00010 -0.00001 -0.00018 -0.00056 -0.00085 -0.00037 -0.00130 -0.00159 -0.00111 -0.00028 -0.00003 0.00007 -0.00002 -0.00013 -0.00004 -0.00003 0.00005 0.00029 -0.00002 -0.00002 0.00001 -0.00004 -0.00007 0.00006 -0.00005 -0.00009 0.00006 0.00002 -0.00001 -0.00002 0.00005 -0.00002 -0.00002 0.00011 -0.00001 0.00000 -0.00008 -0.00017 0.00014 0.00003 -0.00001 0.00015 0.00012 -0.00006 -0.00025 0.00005 0.00019 -0.00003 -0.00014 -0.00003 -0.00005 0.00005 -0.00025 0.00017 -0.00012 0.00006 -0.00002 0.00017 0.00006 -0.00015 0.00019 -0.00005 -0.00011 0.00006 -0.00008 -0.00001 -0.00007 0.00009 0.00004 0.00003 0.00011 -0.00006 0.00006 -0.00005 -0.00004 -0.00001 -0.00014 -0.00006 0.00020 0.00009 0.00014 0.00026 -0.00022 -0.00013 -0.00012 -0.00083 -0.00090 -0.00085 -0.00147 -0.00143 -0.00121 0.00274 0.00287 0.00277 0.00271 0.00284 0.00274 0.00021 0.00017 0.00024 0.00020 -0.00023 -0.00017 -0.00015 -0.00026 -0.00020 -0.00018 -0.00047 -0.00041 -0.00039 0.00076 0.00057 0.00055 0.00090 0.00072 0.00070 0.00079 0.00060 0.00058 0.00027 0.00033 0.00031 0.00018 0.00024 0.00022 -0.00006 0.00000 -0.00001 -0.00063 -0.00060 -0.00058 -0.00079 -0.00076 -0.00074 -0.00066 -0.00063 -0.00061 -0.00032 -0.00025 -0.00062 -0.00028 -0.00021 -0.00058 -0.00037 -0.00005 0.00016 0.00012 -0.00020 -0.00007 0.00001 0.00001 0.00038 -0.00005 -0.00005 0.00006 -0.00003 0.00001 0.00006 -0.00003 -0.00008 0.00005 0.00001 -0.00004 -0.00004 0.00004 -0.00005 -0.00003 0.00022 -0.00003 -0.00004 -0.00033 -0.00010 0.00030 -0.00020 -0.00029 0.00033 0.00007 -0.00014 -0.00021 0.00026 0.00028 0.00000 -0.00017 -0.00009 0.00002 -0.00004 -0.00023 0.00018 -0.00019 0.00007 0.00000 0.00017 0.00009 -0.00013 0.00008 -0.00006 -0.00015 0.00019 -0.00025 -0.00004 -0.00008 0.00014 0.00010 0.00014 -0.00009 -0.00004 0.00014 -0.00003 -0.00005 0.00007 -0.00014 -0.00003 0.00017 -0.00002 -0.00004 0.00020 -0.00020 -0.00017 0.00027 -0.00099 -0.00104 -0.00089 -0.00161 -0.00154 -0.00134 0.00292 0.00304 0.00284 0.00272 0.00284 0.00264 -0.00006 0.00071 0.00013 0.00090 -0.00019 -0.00007 -0.00016 -0.00006 0.00006 -0.00003 -0.00059 -0.00047 -0.00056 0.00096 0.00081 0.00091 0.00109 0.00094 0.00104 0.00121 0.00106 0.00116 0.00014 0.00012 0.00022 0.00002 0.00000 0.00010 -0.00025 -0.00026 -0.00016 -0.00080 -0.00067 -0.00083 -0.00092 -0.00080 -0.00096 -0.00076 -0.00063 -0.00079 -0.00088 -0.00109 -0.00099 -0.00158 -0.00180 -0.00170 3.59648 2.76707 2.80183 2.40264 2.78713 2.58802 1.93490 2.89996 2.92009 2.08820 2.09070 2.10891 2.10344 2.91434 2.89761 2.10762 2.09394 2.08528 2.08948 2.08797 2.08793 2.08788 2.08489 2.08726 2.89295 2.07781 2.07767 2.00015 2.13318 2.09678 2.05308 1.98172 1.90626 1.89160 1.91545 1.89664 1.86867 1.86507 1.92211 1.92964 1.92871 1.93331 1.88547 1.95314 1.83520 1.88732 1.96460 1.90698 1.91418 1.98211 1.89803 1.85703 1.92433 1.91416 1.88475 1.92332 1.95566 1.92060 1.87834 1.89209 1.89216 1.93213 1.92628 1.92097 1.89913 1.89607 1.88837 2.18133 2.03688 2.06497 2.01246 1.84741 1.84701 1.91511 1.91479 1.92467 2.97618 0.88068 -1.20168 1.20908 -2.93605 -0.89209 -1.88186 2.25181 0.22557 1.24100 -0.90852 -2.93476 -0.01619 3.13100 -3.13949 0.00769 -3.12663 -1.03537 1.05357 1.01269 3.10394 -1.09030 -1.01747 1.07378 -3.12046 -1.15499 0.98003 3.05323 0.98381 3.11884 -1.09115 3.02187 -1.12629 0.94691 3.08945 -1.10277 1.00383 1.02698 3.11795 -1.05864 -1.10406 0.98691 3.09351 3.10258 0.99890 -1.08421 -1.04996 3.12954 1.04643 1.07701 -1.02668 -3.10979 3.13731 -1.06244 1.05464 -0.00941 2.07402 -2.09208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000019 0.005943 0.001943 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.619428e-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 R27 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 6 7 11 8 11 26 6 8 13 14 15 16 9 10 17 18 19 20 21 22 23 24 25 12 27 28 1.9034 1.4643 1.4826 1.2714 1.475 1.3696 1.0239 1.5346 1.545 1.1051 1.1064 1.116 1.1131 1.5422 1.5333 1.1153 1.1081 1.1035 1.1057 1.1049 1.1049 1.1048 1.1033 1.1045 1.5308 1.0995 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 6 8 8 11 6 6 6 8 8 13 2 2 2 5 5 15 2 2 2 9 9 10 4 4 4 5 5 18 7 7 7 20 20 21 7 7 7 23 23 24 3 3 4 1 1 1 11 11 27 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 7 11 26 26 8 13 14 13 14 14 5 15 16 15 16 16 9 10 17 10 17 17 5 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 4 12 12 11 27 28 27 28 28 114.6187 122.2282 120.1195 117.6441 113.5605 109.2013 108.3769 109.7552 108.6813 107.052 106.845 110.1288 110.57 110.5122 110.7691 108.0315 111.9199 105.1384 108.1465 112.5593 109.2618 109.6643 113.5616 108.7563 106.3954 110.2598 109.682 107.9777 110.2128 112.0529 110.047 107.6125 108.4028 108.4048 110.7078 110.37 110.0553 108.8141 108.6398 108.1913 124.989 116.7064 118.3041 115.3069 105.8508 105.8146 109.7392 109.7191 110.2602 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 6 11 11 11 26 26 26 8 8 26 26 8 8 8 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 2 2 2 10 10 10 17 17 17 2 2 2 9 9 9 17 17 17 3 3 3 4 4 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 6 6 6 7 7 7 8 8 8 8 8 8 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 5 15 16 9 10 17 5 18 19 5 18 19 3 12 3 12 2 15 16 2 15 16 2 15 16 4 18 19 4 18 19 4 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 27 28 1 27 170.5788 50.5188 -68.8003 69.3673 -168.1348 -51.0364 -107.9902 128.8452 12.7613 70.948 -52.2166 -168.3005 -0.924 179.3523 -179.8872 0.3891 -179.1319 -59.3185 60.3744 58.0259 177.8393 -62.4678 -58.263 61.5504 -178.7567 -66.2313 56.1052 174.8851 56.3057 178.6422 -62.5779 173.071 -64.5925 54.1874 177.0047 -63.191 57.5024 58.8408 178.6451 -60.6615 -63.2436 56.5607 177.2541 177.8107 57.2712 -62.0734 -60.1052 179.3553 60.0108 61.7513 -58.7882 -178.1328 179.8051 -60.8111 60.4832 -0.4483 118.9355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.54409999999996 AuxInfo=1/0/N:9,10,5,8,6,12,7,11,1,4,3,2/E:(1,2)/CRV:8.3,11.1/rA:28ClOO1NCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s2;s4s5;s7;s7;s3s4;s1s11;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.022015 0.000000 3.781232 6.025743 0.000000 3.033822 4.459178 2.287503 0.000000 4.788732 2.332111 3.786287 2.504731 0.000000 4.955217 1.445222 4.977355 3.147054 1.529345 0.000000 6.823839 1.453608 7.334106 5.560212 3.697944 2.447570 0.000000 4.411545 3.722344 2.807319 1.485139 1.530746 2.551338 4.953397 0.000000 6.345368 2.444022 7.629622 5.791408 4.389332 3.063862 1.526884 5.563130 0.000000 8.096790 2.321764 8.311858 6.770497 4.596007 3.669584 1.525235 5.988113 2.543594 0.000000 2.730311 5.537658 1.219125 1.390646 3.467361 4.354817 6.720606 2.493473 6.857610 7.850379 0.000000 1.773317 6.501682 2.390047 2.478109 4.703458 5.306983 7.534610 3.863285 7.384378 8.759051 1.521979 0.000000 4.419635 2.651681 3.576729 2.722028 1.109743 2.172054 4.041606 2.188319 4.489564 4.824921 3.324409 4.445134 0.000000 5.862940 2.423600 4.379660 3.447739 1.112330 2.160134 3.806797 2.175459 4.797421 4.384418 4.309643 5.657019 1.755053 0.000000 5.519188 2.088395 5.442093 3.455051 2.202944 1.103675 2.672220 2.761480 3.459596 3.935184 4.797184 5.762081 3.108380 2.622208 0.000000 4.168420 2.084360 4.994224 3.029202 2.201216 1.102794 2.746737 2.973861 2.767730 4.121174 4.168246 4.830852 2.473118 3.083805 1.806733 0.000000 7.143021 2.091224 7.587118 5.654709 3.979204 2.621859 1.112382 5.001722 2.189191 2.191809 6.932529 7.766630 4.571200 4.073382 2.363166 3.009924 0.000000 5.069598 3.975050 3.627080 2.114302 2.193944 2.749142 5.021026 1.113172 5.750155 6.103662 3.262289 4.520493 3.116763 2.614626 2.494200 3.279861 4.821582 0.000000 4.962628 4.473991 2.361263 2.129396 2.178653 3.501056 5.803374 1.119957 6.503589 6.672283 2.569042 4.081691 2.590675 2.423588 3.743888 4.000940 5.902280 1.791575 0.000000 7.270908 3.388073 8.720413 6.854951 5.455730 4.105944 2.181934 6.628471 1.094931 2.748226 7.929628 8.399502 5.564559 5.795044 4.373481 3.827512 2.649969 6.753974 7.574072 0.000000 5.669371 2.850871 7.285701 5.293171 4.346225 2.932515 2.188174 5.279538 1.093651 3.497045 6.388458 6.777177 4.517797 4.955797 3.207331 2.346823 2.469633 5.402599 6.309589 1.766484 0.000000 6.018815 2.597521 7.370794 5.753948 4.350526 3.287855 2.171551 5.612526 1.098508 2.877562 6.651126 7.122957 4.175259 4.793260 3.972368 2.890406 3.089743 6.003573 6.471390 1.767759 1.765065 0.000000 8.890380 3.310045 9.332630 7.691878 5.615959 4.559611 2.181103 6.959703 2.848389 1.093476 8.812832 9.656257 5.871295 5.435607 4.694822 4.909083 2.565941 6.995892 7.691399 2.617017 3.804887 3.327387 0.000000 8.548661 2.536244 8.287321 6.864131 4.532249 3.834178 2.171926 5.876427 3.492988 1.097734 7.949828 9.007563 4.884403 4.072223 3.974851 4.532419 2.531888 5.917064 6.439083 3.788004 4.336984 3.837040 1.778060 0.000000 8.031689 2.576881 8.266588 6.926869 4.716676 4.001021 2.176157 6.207370 2.790932 1.098178 7.865783 8.739004 4.694676 4.511770 4.520450 4.355641 3.106971 6.507242 6.812163 3.030635 3.831306 2.691197 1.775428 1.758736 0.000000 2.653122 4.283060 3.194308 1.015584 2.790474 2.914092 5.180946 2.136719 5.216755 6.519013 2.108186 2.659782 3.033613 3.844466 3.173299 2.502496 5.233258 2.514188 3.025005 6.237926 4.579354 5.245379 7.356555 6.746004 6.727158 0.000000 2.378707 7.160287 2.993572 2.909840 5.357244 5.857914 8.119452 4.310191 7.980626 9.422657 2.179172 1.108971 5.280622 6.304856 6.133523 5.386747 8.218677 4.736095 4.549665 8.968977 7.273006 7.836963 10.282466 9.653013 9.503535 2.993400 0.000000 2.374472 7.252529 2.541247 3.388411 5.407537 6.159103 8.349416 4.636001 8.178993 9.490018 2.161437 1.113095 4.985822 6.286395 6.706091 5.707987 8.670440 5.393796 4.650936 9.195889 7.639083 7.803746 10.418593 9.731341 9.367914 3.697093 1.790331 0.000000 1.2902002 0.2906619 0.2474197 -9.96314 -9.94778 -9.94160 -9.93628 -9.89720 -9.88318 -9.87738 -9.18920 -7.01474 -7.00111 -7.00061 -0.98133 -0.93882 -0.85079 -0.80931 -0.72689 -0.69212 -0.64968 -0.62685 -0.60789 -0.55223 -0.53158 -0.52144 -0.47332 -0.45213 -0.44225 -0.42458 -0.41741 -0.40944 -0.39519 -0.38194 -0.37316 -0.36493 -0.35622 -0.34462 -0.34107 -0.32630 -0.32097 -0.31117 -0.30218 -0.29420 -0.28189 -0.26900 -0.25869 -0.22162 -0.21472 -0.20213 -0.03938 0.01628 0.04727 0.06498 0.08482 0.09707 0.10553 0.11093 0.11411 0.12396 0.12818 0.13474 0.14486 0.15156 0.15680 0.15826 0.16448 0.16923 0.17059 0.18480 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98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70844 -18.75250 -18.74299 -14.02679 -10.01010 -9.96314 -9.94778 -9.94160 -9.93628 -9.89720 -9.88318 -9.87738 -9.18920 -7.01474 -7.00111 -7.00061 -0.98133 -0.93882 -0.85079 -0.80931 -0.72689 -0.69212 -0.64968 -0.62685 -0.60789 -0.55223 -0.53158 -0.52144 -0.47332 -0.45213 -0.44225 -0.42458 -0.41741 -0.40944 -0.39519 -0.38194 -0.37316 -0.36493 -0.35622 -0.34462 -0.34107 -0.32630 -0.32097 -0.31117 -0.30218 -0.29420 -0.28189 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4.092392 2.375925 3.117570 0.000000 4.860183 4.136244 3.722376 2.110594 2.191067 2.809086 5.166176 1.108108 5.774131 6.374265 3.245042 4.510194 3.102329 2.541044 2.615252 3.167687 4.977015 0.000000 5.058576 4.586207 2.414869 2.076544 2.180179 3.517225 5.914015 1.103454 6.546001 6.917221 2.530818 4.051656 2.531964 2.461978 3.815507 3.867865 6.007677 1.788940 0.000000 7.293548 3.457982 8.666509 6.695938 5.545901 4.096696 2.186153 6.598954 1.105700 2.806013 7.771775 8.192209 5.738609 5.971359 4.234135 3.872699 2.540767 6.698997 7.585196 0.000000 5.550194 2.823588 7.078911 5.025442 4.304857 2.855114 2.208807 5.118446 1.104929 3.525863 6.100900 6.471721 4.549613 4.965486 3.077205 2.304408 2.524785 5.245487 6.154146 1.784032 0.000000 6.432477 2.749145 7.478292 5.796570 4.666694 3.473971 2.183441 5.811316 1.104908 2.817475 6.678345 7.080454 4.546558 5.226420 4.074114 3.122544 3.099695 6.197173 6.698148 1.792975 1.792373 0.000000 9.088149 3.378392 9.406816 7.695195 5.756421 4.616306 2.183978 7.121862 2.820924 1.104835 8.789747 9.565847 5.936120 5.711675 4.729583 4.991659 2.535834 7.228955 7.911867 2.616867 3.830819 3.187258 0.000000 8.911199 2.613080 8.473007 6.987341 4.705345 3.931909 2.178538 6.147027 3.512706 1.103300 8.049764 9.055197 4.908584 4.387680 4.089859 4.647347 2.510646 6.287953 6.771867 3.818015 4.365324 3.819734 1.795595 0.000000 8.418288 2.649615 8.334205 6.936180 4.924108 4.080668 2.175464 6.410145 2.810047 1.104545 7.848273 8.639775 4.799661 4.938110 4.596110 4.439531 3.096801 6.779354 7.077817 3.158800 3.830749 2.617937 1.794648 1.788348 0.000000 2.443338 4.402678 3.228107 1.023898 2.960499 3.051502 5.272455 2.177078 5.198123 6.659448 2.055559 2.607959 3.278356 3.962935 3.345263 2.470595 5.377944 2.499222 3.005375 6.148585 4.403642 5.383468 7.449934 6.968332 6.840519 0.000000 2.444393 7.423308 2.707892 3.200438 5.615495 6.213369 8.441424 4.505275 8.223943 9.719952 2.165445 1.099542 5.499057 6.511437 6.638914 5.633186 8.684136 5.003008 4.531881 9.185251 7.438079 8.141025 10.574091 10.024759 9.689019 3.357402 0.000000 2.443830 6.663833 2.705386 3.205114 5.162839 5.703885 7.693018 4.503120 7.368866 8.838885 2.165140 1.099476 4.734120 6.135776 6.392759 5.041511 8.151170 5.289501 4.615420 8.357055 6.716962 7.070289 9.708055 9.228915 8.630150 3.361945 1.804190 0.000000 1.1689903 0.2844049 0.2402756 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 28740 LenC2= 5250 LenP2D= 17031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.00D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -978.645149922438 -978.532643362035 0.112506560403 -978.791972292406 -0.259328930370 -978.833054085542 -0.041081793136 -978.935465100761 -0.102411015220 -978.943200461838 -0.007735361076 -978.943948270960 -0.000747809122 -978.944001574238 -0.000053303279 -978.944002517819 -0.000000943581 -978.944120184371 -0.000117666552 -978.944120228437 -0.000000044066 -978.944120204750 0.000000023687 -978.944120322034 -0.000000117284 -978.944120340449 -0.000000018416 -978.944120340868 -0.000000000419 -978.944120340896 -0.000000000028 -978.944120340879 0.000000000018 -978.944120341 17 9.756575732491e+02 -3.910225006875e+03 1.152797564556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.23193458e-01 2.63468980e-01 -1.26682839e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021276596 0.039877131 -0.009181376 -0.000768843 -0.005236609 0.008212696 -0.026581063 -0.041623833 0.049365036 0.002016689 -0.008247449 0.008774699 -0.001104434 -0.002806518 0.003464267 0.000623018 -0.000594554 0.012821512 0.004785733 0.000866390 0.007714740 -0.010182912 -0.008960566 0.000824278 0.000904588 0.005414192 -0.002636504 0.006409965 -0.001786762 -0.000366270 0.025146653 0.026762369 -0.045952628 -0.031950312 -0.023885138 0.006051277 -0.001340856 -0.000359695 -0.003756377 0.000272531 0.001152149 -0.006183410 -0.002259763 -0.004155301 -0.006329134 -0.006084495 0.003016692 -0.004990637 0.003469289 0.000814117 -0.001418004 0.001063707 0.001535230 0.002838902 0.000555456 0.009619549 -0.007566097 0.006130420 0.002213474 -0.002841599 -0.004449760 0.001172095 -0.006512541 -0.000525229 -0.000360706 0.005205040 0.006783936 0.002587067 -0.003114080 -0.000207557 -0.004332591 -0.001335871 -0.002851215 0.004082210 0.002072125 -0.002690756 0.006550116 -0.003439550 0.003557757 0.000225462 0.002159033 0.008000857 -0.003538525 -0.003879528 0.049365036 0.012752964 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -978.961688204518 -978.961764461075 -0.000076256557 -978.961763475314 0.000000985761 -978.961764920452 -0.000001445138 -978.961983397244 -0.000218476793 -978.961983357090 0.000000040154 -978.961983479046 -0.000000121956 -978.961983616137 -0.000000137091 -978.961983649597 -0.000000033460 -978.961983649922 -0.000000000325 -978.961983649950 -0.000000000028 -978.961983649950 0.000000000000 -978.961983650 12 9.751035726022e+02 -3.882559246077e+03 1.139250298357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.706944 -18.757058 -18.746465 -14.039526 -10.017572 -9.973144 -9.951612 -9.945867 -9.943808 -9.902202 -9.888486 -9.883264 -9.185556 -7.011026 -6.998258 -6.997253 -0.959308 -0.926293 -0.858895 -0.782198 -0.725556 -0.696851 -0.658331 -0.626090 -0.614585 -0.556823 -0.534418 -0.518993 -0.476911 -0.449189 -0.438278 -0.432279 -0.415499 -0.408322 -0.385884 -0.380593 -0.371424 -0.369330 -0.352627 -0.343719 -0.339409 -0.324552 -0.321999 -0.316358 -0.305419 -0.296525 -0.282110 -0.270445 -0.259164 -0.228350 -0.218311 -0.203550 -0.046718 -0.033068 0.046604 0.062617 0.082174 0.088615 0.100526 0.108775 0.112148 0.119849 0.125535 0.131779 0.141618 0.151655 0.155035 0.156959 0.163687 0.165172 0.171553 0.177872 0.190533 0.197369 0.202818 0.204944 0.214994 0.227211 0.242181 0.252749 0.263381 0.268090 0.277518 0.281326 0.289595 0.291675 0.306404 0.318233 0.324278 0.337793 0.339817 0.357992 0.375298 0.381464 0.383275 0.394251 0.408897 0.439249 0.462240 0.476138 0.485255 0.489738 0.504131 0.536654 0.588282 0.597122 0.629790 0.636728 0.681370 0.697913 0.746098 0.772825 0.810661 0.828474 0.831066 0.854232 0.871312 0.878337 0.895972 0.910034 0.936475 0.950825 0.964156 0.979705 1.003221 1.015415 1.047062 1.056137 1.069181 1.069725 1.098257 1.116299 1.120150 1.131761 1.167948 1.190829 1.202936 1.225515 1.272219 1.305478 1.336718 1.409343 1.648683 1.746780 5.882155 5.900157 5.915324 8.670673 22.368071 22.459497 22.511964 22.556786 22.581577 22.624013 22.628828 22.651366 31.460886 41.532352 41.544482 217.547116 137.017119 29.117901 29.117901 22.045734 15.958450 15.956488 15.961367 15.959445 15.958951 15.956792 15.956586 15.956183 21.398415 20.480290 20.496609 20.498194 2.447046 2.450959 2.118813 2.505425 1.523323 1.634847 2.034130 1.454437 1.557416 1.541365 1.537050 1.436464 1.302041 1.221361 1.169663 1.402843 1.364157 1.126649 1.430699 1.268593 1.441772 1.312218 2.182707 1.135809 1.288167 1.371626 1.371871 1.252874 1.318176 1.273455 2.311444 2.278288 2.025149 2.032432 2.397421 2.194670 2.596370 2.120717 1.654908 1.452378 1.300496 1.497388 1.079099 1.183626 1.147859 1.294606 1.235222 1.146784 1.227152 1.272873 1.384390 1.472515 1.237818 0.944329 1.464808 1.502627 1.218253 1.184777 1.218291 1.372784 1.417307 1.622072 1.744151 1.276862 1.424020 1.289697 1.419774 1.534383 1.249158 1.504808 1.524269 1.648258 1.777982 1.092783 1.833115 2.108895 1.956196 1.893709 1.687255 2.714864 2.657307 2.043474 2.523953 2.367581 2.483406 2.268718 2.552430 2.240312 2.288135 2.941415 2.338759 2.271074 2.881657 2.624466 2.910183 2.718701 2.860891 2.802606 2.925409 2.900301 2.973900 2.828226 2.761159 2.870731 3.096921 2.950043 2.992811 2.936320 2.842598 2.840074 2.863766 2.589105 2.612130 2.670697 2.712952 2.610219 2.606259 2.716510 2.737048 2.937805 2.769273 2.737955 2.816519 2.780771 2.790284 3.515720 5.113293 5.169538 16.519734 16.561032 16.528176 34.773479 57.409547 57.407657 57.414049 57.382779 57.397211 57.394360 57.374895 57.381796 80.074179 105.846383 105.846178 561.746213 9.751035726022D+02 PT1273.900S 2017-11-30T20:28:21.000+01:00 Mulliken charges: 1 1 2 3 4 5 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22403 0.97411 1.01203 1.08242 0.92756 1.79889 1.79529 1.79312 0.22806 0.22843 0.22858 0.86885 0.82210 0.79512 0.91332 0.85664 0.79643 1.13241 0.85936 0.94400 0.92563 0.99077 1.28590 1.12883 0.19334 0.43857 0.37967 1.13255 0.85917 0.97520 0.86256 1.20296 1.12463 1.04179 0.40678 0.34782 0.31147 1.15917 0.83118 0.82797 0.68669 1.00316 1.02866 1.07889 0.18004 0.24281 0.31282 1.17428 0.81420 0.72684 0.61567 0.86400 0.91200 0.89270 0.06645 0.17337 0.14540 1.17442 0.81421 0.74427 0.60105 0.79561 0.93099 0.85587 0.05124 0.14712 0.12463 1.17451 0.81412 0.74852 0.51258 0.76911 0.86732 0.88563 0.00668 0.07201 0.09106 1.17430 0.81429 0.73069 0.64139 0.87244 0.82427 0.94033 0.09280 0.10628 0.18951 1.17425 0.81436 0.72766 0.67777 0.91812 0.87004 0.92359 0.21610 0.13150 0.23529 1.17424 0.81430 0.72714 0.68764 0.88580 0.93073 0.89675 0.16468 0.23442 0.17563 1.17454 0.81427 0.79534 0.19832 0.84039 0.84818 0.79801 0.09651 0.05121 0.09672 1.17449 0.81401 0.73842 0.81938 0.91654 0.83633 0.83803 0.20493 0.13548 0.17365 0.50968 0.25611 0.50998 0.27083 0.51421 0.31263 0.51675 0.30119 0.51702 0.30911 0.51304 0.27482 0.50750 0.22773 0.50824 0.27814 0.51250 0.27004 0.50773 0.26576 0.50919 0.29244 0.50947 0.25854 0.50816 0.26848 0.48677 0.19460 0.50458 0.19989 0.50458 0.19978 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O O N C C C C C C C C H H H H H H H H H H H H H H H H -0.088816 -0.278476 -0.264937 -0.351382 -0.384912 -0.239427 0.058470 -0.386294 -0.688667 -0.691332 0.286493 -0.651252 0.234219 0.219190 0.173160 0.182063 0.173873 0.212145 0.264764 0.213620 0.217462 0.226515 0.198368 0.231990 0.223363 0.318630 0.295529 0.295641 0.00000 8.76880179e-01 2.43961277e-01 -9.86949227e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2288 0.6201 -2.5086 3.4125 -82.2265 -82.7877 -83.7641 -2.9129 -0.3864 5.7804 0.6996 0.1384 -0.8380 -2.9129 -0.3864 5.7804 80.1611 -44.0911 83.7307 34.2495 24.7249 4.6625 27.6902 -12.4771 31.4618 -17.4925 -4300.8094 -893.8787 -499.1940 -84.8053 -215.2768 4.0026 175.6759 -272.5251 172.6016 -948.8536 -880.3639 -234.1057 119.2776 -100.2683 6.3469 0 -978.9619836 3.874E-9 3.544E-5 0.5201509,0.1028959,-0.6230468,-2.1656861,-0.2872487,4.2975948 C01 [X(C8H16Cl1N1O2)] 0.8768802 0.2439613 -0.9869492 @ -0.000016250 -0.000014232 0.000029183 -0.000051314 -0.000006119 -0.000013342 -0.000024603 -0.000046703 0.000032839 0.000030797 -0.000079155 -0.000016833 0.000102013 0.000030951 0.000098802 0.000009055 0.000019137 0.000004146 0.000074188 0.000005235 -0.000039654 -0.000126259 0.000004497 -0.000083691 -0.000060480 0.000020112 0.000005150 -0.000010901 0.000002654 0.000028516 0.000117386 0.000062291 -0.000022149 -0.000046300 0.000059961 -0.000005776 -0.000013513 -0.000025205 -0.000012221 -0.000013793 -0.000011393 -0.000040088 0.000004145 0.000001698 -0.000015830 0.000008736 -0.000001982 0.000014778 -0.000018244 0.000011461 0.000003783 0.000009350 0.000033676 0.000004207 0.000000511 -0.000011618 0.000003963 0.000010734 -0.000006594 0.000010748 -0.000000689 -0.000000886 0.000016868 0.000003523 -0.000012951 0.000008163 0.000014894 0.000001801 -0.000005325 -0.000001942 0.000007175 -0.000012794 0.000015663 -0.000004178 -0.000006058 -0.000029166 0.000003471 -0.000003288 0.000010324 -0.000011398 -0.000002308 0.000002136 -0.000031708 0.000018210 177.54409999999996 AuxInfo=1/0/N:9,10,5,8,6,12,7,11,1,4,3,2/E:(1,2)/CRV:8.3,11.1/rA:28ClOO1NCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s2;s4s5;s7;s7;s3s4;s1s11;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000222366 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H16ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 177.54409999999996 0 1 AuxInfo=1/0/N:9,10,5,8,6,12,7,11,1,4,3,2/E:(1,2)/CRV:8.3,11.1/rA:28ClOO1NCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s2;s4s5;s7;s7;s3s4;s1s11;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12501.inp" -scrdir="/scratch/" chk=000222366-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 000222366 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 35 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000432 0.000079 0.099933 0.032471 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.395192e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 789.2433535324 160 364 160 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.54409999999996 AuxInfo=1/0/N:9,10,5,8,6,12,7,11,1,4,3,2/E:(1,2)/CRV:8.3,11.1/rA:28ClOO1NCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s2;s4s5;s7;s7;s3s4;s1s11;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.340534 0.000000 4.081777 6.048385 0.000000 3.037743 4.440608 2.342847 0.000000 5.216485 2.408620 3.867116 2.526798 0.000000 5.185624 1.464297 5.011928 3.134547 1.534584 0.000000 7.016237 1.482582 7.361191 5.535511 3.776679 2.480110 0.000000 4.484371 3.818034 2.892601 1.474994 1.545045 2.576348 5.040392 0.000000 6.462891 2.506695 7.588874 5.678759 4.503743 3.097832 1.542197 5.581019 0.000000 8.396956 2.395086 8.407435 6.807014 4.756694 3.746233 1.533315 6.181135 2.558083 0.000000 2.908092 5.498668 1.271360 1.369559 3.511509 4.332674 6.671737 2.491164 6.729776 7.860405 0.000000 1.903371 6.449661 2.389323 2.491389 4.787547 5.310880 7.460687 3.878422 7.213619 8.710991 1.530764 0.000000 5.203885 2.626319 3.611842 2.764119 1.105056 2.165999 4.071569 2.182313 4.649174 4.884185 3.396321 4.590884 0.000000 6.280516 2.616106 4.509264 3.454718 1.106374 2.156281 3.961961 2.169395 4.998006 4.694971 4.374618 5.753706 1.778271 0.000000 5.571404 2.124665 5.573252 3.528818 2.190994 1.115952 2.683187 2.838207 3.415516 4.006128 4.854050 5.842081 3.098587 2.514412 0.000000 4.290442 2.128034 4.871755 2.842300 2.192121 1.113109 2.828874 2.849257 2.850018 4.221150 3.983031 4.681294 2.534716 3.091983 1.803709 0.000000 7.249715 2.114707 7.670639 5.689676 4.012465 2.659753 1.115324 5.094187 2.181090 2.178521 6.942675 7.776879 4.568808 4.092393 2.375925 3.117571 0.000000 4.860183 4.136244 3.722377 2.110594 2.191067 2.809086 5.166176 1.108109 5.774131 6.374264 3.245042 4.510194 3.102329 2.541044 2.615251 3.167687 4.977015 0.000000 5.058576 4.586207 2.414869 2.076543 2.180179 3.517226 5.914015 1.103453 6.546001 6.917221 2.530818 4.051656 2.531964 2.461978 3.815507 3.867865 6.007677 1.788941 0.000000 7.293548 3.457982 8.666510 6.695938 5.545901 4.096696 2.186153 6.598955 1.105700 2.806013 7.771775 8.192210 5.738609 5.971359 4.234136 3.872700 2.540766 6.698997 7.585196 0.000000 5.550194 2.823588 7.078910 5.025441 4.304857 2.855114 2.208807 5.118446 1.104929 3.525863 6.100899 6.471721 4.549613 4.965485 3.077206 2.304408 2.524786 5.245487 6.154146 1.784033 0.000000 6.432477 2.749145 7.478292 5.796570 4.666694 3.473971 2.183440 5.811316 1.104907 2.817475 6.678345 7.080455 4.546558 5.226419 4.074114 3.122545 3.099695 6.197173 6.698148 1.792975 1.792373 0.000000 9.088149 3.378392 9.406816 7.695195 5.756421 4.616305 2.183978 7.121862 2.820924 1.104835 8.789746 9.565848 5.936120 5.711674 4.729582 4.991659 2.535833 7.228955 7.911866 2.616866 3.830819 3.187257 0.000000 8.911199 2.613079 8.473007 6.987341 4.705344 3.931909 2.178538 6.147027 3.512706 1.103300 8.049764 9.055197 4.908584 4.387680 4.089858 4.647347 2.510646 6.287953 6.771867 3.818015 4.365324 3.819733 1.795594 0.000000 8.418288 2.649615 8.334205 6.936180 4.924108 4.080667 2.175464 6.410144 2.810048 1.104545 7.848272 8.639776 4.799661 4.938110 4.596110 4.439531 3.096802 6.779354 7.077817 3.158801 3.830749 2.617937 1.794649 1.788347 0.000000 2.443338 4.402678 3.228108 1.023898 2.960499 3.051503 5.272454 2.177079 5.198123 6.659448 2.055559 2.607960 3.278356 3.962935 3.345263 2.470594 5.377944 2.499222 3.005375 6.148585 4.403641 5.383468 7.449934 6.968332 6.840519 0.000000 2.444393 7.423308 2.707892 3.200439 5.615495 6.213370 8.441424 4.505275 8.223943 9.719951 2.165446 1.099541 5.499057 6.511438 6.638914 5.633185 8.684137 5.003009 4.531882 9.185251 7.438079 8.141025 10.574091 10.024759 9.689019 3.357403 0.000000 2.443831 6.663833 2.705386 3.205115 5.162840 5.703886 7.693018 4.503121 7.368866 8.838885 2.165141 1.099477 4.734120 6.135777 6.392759 5.041511 8.151171 5.289502 4.615420 8.357055 6.716962 7.070290 9.708055 9.228915 8.630150 3.361946 1.804190 0.000000 C8H16ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.54409999999996 AuxInfo=1/0/N:9,10,5,8,6,12,7,11,1,4,3,2/E:(1,2)/CRV:8.3,11.1/rA:28ClOO1NCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s2;s4s5;s7;s7;s3s4;s1s11;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1689900 0.2844049 0.2402756 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= 5886 NPrTT= 28740 LenC2= 5250 LenP2D= 17031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.00D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 156 156 156 156 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -978.663617616929 -978.293052169998 0.370565446931 -978.757041614285 -0.463989444287 -978.884607600133 -0.127565985848 -978.938621762859 -0.054014162726 -978.960174955404 -0.021553192545 -978.961721628326 -0.001546672922 -978.961910783540 -0.000189155214 -978.961922653767 -0.000011870227 -978.961926497307 -0.000003843540 -978.961997021617 -0.000070524310 -978.961996259905 0.000000761712 -978.961997263031 -0.000001003126 -978.961997268777 -0.000000005745 -978.961997283670 -0.000000014893 -978.961997283975 -0.000000000305 -978.961997284004 -0.000000000029 -978.961997284029 -0.000000000024 -978.961997284 18 9.751034476598e+02 -3.882558815501e+03 1.139250017024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 939524096 MDV= 856472863 LenX= 856472863 LenY= 856446822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048474. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.46D-15 1.15D-09 XBig12= 1.42D+02 5.92D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.46D-15 1.15D-09 XBig12= 2.42D+01 1.54D+00. 84 vectors produced by pass 2 Test12= 6.46D-15 1.15D-09 XBig12= 1.01D-01 3.18D-02. 84 vectors produced by pass 3 Test12= 6.46D-15 1.15D-09 XBig12= 4.63D-05 8.52D-04. 41 vectors produced by pass 4 Test12= 6.46D-15 1.15D-09 XBig12= 3.32D-09 8.77D-06. 3 vectors produced by pass 5 Test12= 6.46D-15 1.15D-09 XBig12= 3.10D-13 7.11D-08. 1 vectors produced by pass 6 Test12= 6.46D-15 1.15D-09 XBig12= 5.89D-17 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 381 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.578 -3.982 116.801 -8.296 5.259 86.395 176.540 -19.445 204.928 -24.669 28.425 150.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1001.300S 2017-11-30T20:33:22.000+01:00 -100.70696 -18.75705 -18.74648 -14.03953 -10.01758 -9.97316 -9.95161 -9.94586 -9.94381 -9.90219 -9.88848 -9.88326 -9.18557 -7.01104 -6.99827 -6.99727 -0.95932 -0.92629 -0.85890 -0.78220 -0.72555 -0.69685 -0.65834 -0.62609 -0.61458 -0.55682 -0.53442 -0.51899 -0.47691 -0.44919 -0.43828 -0.43228 -0.41550 -0.40832 -0.38588 -0.38059 -0.37142 -0.36934 -0.35263 -0.34372 -0.33941 -0.32455 -0.32200 -0.31636 -0.30542 -0.29652 -0.28212 -0.27045 -0.25916 -0.22836 -0.21832 -0.20355 -0.04673 -0.03308 0.04661 0.06262 0.08217 0.08861 0.10052 0.10877 0.11214 0.11983 0.12553 0.13178 0.14162 0.15162 0.15503 0.15695 0.16368 0.16516 0.17155 0.17787 0.19053 0.19737 0.20281 0.20493 0.21499 0.22719 0.24216 0.25263 0.26335 0.26806 0.27751 0.28132 0.28960 0.29167 0.30640 0.31821 0.32427 0.33779 0.33982 0.35799 0.37528 0.38146 0.38327 0.39426 0.40890 0.43923 0.46223 0.47615 0.48519 0.48968 0.50412 0.53662 0.58830 0.59711 0.62981 0.63671 0.68135 0.69790 0.74610 0.77280 0.81067 0.82847 0.83107 0.85423 0.87131 0.87832 0.89599 0.91002 0.93648 0.95083 0.96416 0.97970 1.00321 1.01541 1.04707 1.05614 1.06915 1.06972 1.09826 1.11630 1.12015 1.13175 1.16794 1.19082 1.20290 1.22550 1.27222 1.30547 1.33671 1.40932 1.64864 1.74679 5.88215 5.90014 5.91531 8.67066 22.36805 22.45950 22.51197 22.55677 22.58157 22.62402 22.62883 22.65137 31.46088 41.53234 41.54449 217.54710 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O O N C C C C C C C C H H H H H H H H H H H H H H H H -0.088766 -0.278481 -0.264853 -0.351242 -0.384583 -0.239537 0.058662 -0.386616 -0.688745 -0.691466 0.286294 -0.651343 0.234147 0.219148 0.173161 0.182083 0.173835 0.212198 0.264823 0.213633 0.217471 0.226518 0.198394 0.232003 0.223392 0.318633 0.295578 0.295659 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O N C C C C C C C C -0.088766 -0.278481 -0.264853 -0.032608 0.068712 0.115708 0.232498 0.090404 -0.031123 -0.037678 0.286294 -0.060106 0.00000 -7.48522129e-01 6.99300940e-01 8.67669189e-01 1.30577664e+02 -3.98175936e+00 1.16800733e+02 -8.29632891e+00 5.25903900e+00 8.63946694e+01 -4.1637 -2.7294 -0.0030 -0.0007 0.0007 5.1004 9.3694 14.6501 27.1587 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5740 13.4115 27.1290 67.8176 84.8413 99.7678 120.6393 144.6177 185.8206 188.8551 212.8410 241.2848 303.1174 311.4883 360.0803 389.2244 439.8119 448.8538 508.7438 569.4491 597.8403 650.9525 664.8717 765.6024 799.1552 845.5235 891.3937 906.5612 915.2332 917.9951 935.6118 969.4073 1029.2851 1098.3138 1100.0088 1110.2248 1122.6936 1147.2840 1149.8644 1178.1530 1189.5983 1240.3992 1253.4128 1266.4482 1277.8066 1311.6494 1329.3282 1333.2341 1360.8348 1373.3617 1392.0813 1394.4680 1418.2012 1455.2405 1462.1176 1464.0241 1465.7987 1472.1797 1484.5603 1491.2958 1513.3227 1614.4604 2898.6571 2917.5044 2950.1594 2982.4573 2990.1336 2992.0365 3008.8478 3072.1485 3072.7135 3076.7450 3078.7832 3085.4636 3093.7705 3099.5870 3155.4309 3509.9849 4.0879 3.4323 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