Gaussian 09 GINC-KIMIK2070 CBGUSER 000099553 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 271.89239999999995 0 1 AuxInfo=1/0/N:13,11,12,14,9,10,8,1,2,3,4,7,6,5/E:(2,3)(5,6)(8,9,10,11)/CRV:4.3,13.1/rA:23ClClClClOO1NCCCCCCC3HHHHHHHHH/rB:;;;;;;s5;s1s2s8;s3s4s8;s9;s10;s11s12;s6s7s8;s11;s11;s12;s12;s13;s13;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31181.inp" -scrdir="/scratch/" chk=000099553.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000099553 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 9 9 10 10 8 21 14 14 22 23 9 10 14 11 12 13 15 16 13 17 18 19 20 1.8153 1.8113 1.8157 1.8116 1.429 0.973 1.2285 1.3749 1.0147 1.0143 1.562 1.5614 1.5165 1.5382 1.5385 1.5292 1.0964 1.0984 1.5295 1.0983 1.0963 1.0958 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 14 14 22 5 5 5 9 9 10 1 1 1 2 2 8 3 3 3 4 4 8 9 9 9 13 13 15 10 10 10 13 13 17 11 11 11 12 12 19 6 6 7 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 21 22 23 23 9 10 14 10 14 14 2 8 11 8 11 11 4 8 12 8 12 12 13 15 16 15 16 16 13 17 18 17 18 18 12 19 20 19 20 20 7 8 8 107.9135 120.6431 123.0701 116.2686 110.599 109.784 103.242 114.0778 109.6368 108.9357 104.3871 111.2152 108.3503 112.0075 108.7926 111.7638 104.3511 111.5253 108.2527 112.1205 108.7964 111.4789 113.0374 110.7827 110.4128 108.4208 108.6554 105.2029 113.0329 110.3539 110.8425 108.5704 108.505 105.2074 111.8553 110.2474 109.0749 110.276 109.0814 106.1275 124.1155 122.0949 113.7836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 22 22 23 23 5 5 5 10 10 10 14 14 14 5 5 5 9 9 9 14 14 14 5 5 9 9 10 10 1 1 1 2 2 2 8 8 8 3 3 3 4 4 4 8 8 8 9 9 9 15 15 15 16 16 16 10 10 10 17 17 17 18 18 18 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 9 10 14 6 8 6 8 1 2 11 1 2 11 1 2 11 3 4 12 3 4 12 3 4 12 6 7 6 7 6 7 13 15 16 13 15 16 13 15 16 13 17 18 13 17 18 13 17 18 12 19 20 12 19 20 12 19 20 11 19 20 11 19 20 11 19 20 -37.9022 -164.656 79.3084 0.7798 179.8995 -177.6106 1.5092 66.4014 -49.9822 -172.3596 -169.2653 74.3511 -48.0263 -46.7978 -163.1813 74.4413 -65.8289 50.7826 173.0387 169.4025 -73.986 48.2701 46.5523 163.1638 -74.5801 -178.7539 2.1064 -60.8677 119.9926 64.6084 -114.5314 173.8029 51.8876 -64.2495 -73.2802 164.8046 48.6674 50.9185 -70.9967 172.8661 -174.5861 63.6225 -52.5204 72.587 -49.2044 -165.3473 -51.5643 -173.3557 70.5014 -54.7815 68.306 -175.5376 68.4504 -168.462 -52.3057 -177.7102 -54.6227 61.5337 55.1875 -67.8838 175.9399 177.9763 54.905 -61.2714 -68.1793 168.7494 52.573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 7021 NPrTT= 33213 LenC2= 6369 LenP2D= 20111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.81D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00475 0.00615 0.00889 0.01861 0.01933 0.02017 0.02184 0.02439 0.03101 0.04171 0.04485 0.04796 0.05092 0.05142 0.05515 0.06039 0.06783 0.06937 0.07291 0.08008 0.08097 0.08258 0.08427 0.09421 0.09908 0.10432 0.12232 0.13577 0.13882 0.14325 0.14999 0.15826 0.16533 0.18098 0.18691 0.19569 0.20991 0.21588 0.23245 0.24025 0.25391 0.26182 0.27151 0.27575 0.27833 0.28848 0.29055 0.29572 0.31399 0.33867 0.33911 0.34049 0.34085 0.34167 0.34560 0.40321 0.44535 0.45268 0.45681 0.50478 0.52681 0.89096 RFO step: Lambda=-1.64161420D-06. 1 2 3 0.00188816 0.00000297 0.00000000 0.00000290 0.00000112 0.00000112 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.57222 3.60875 3.57700 3.60059 2.72199 1.87914 2.39158 2.57249 1.92533 1.93067 2.98663 2.98990 3.00016 2.88302 2.88303 2.92126 2.09024 2.08442 2.92047 2.08440 2.08997 2.08845 2.08705 1.90708 2.07626 2.07885 2.12808 1.95302 1.95434 1.85702 1.94061 1.87739 1.87608 1.82481 1.89633 1.90840 1.91293 1.90452 2.00795 1.82455 1.89658 1.90502 1.91635 1.90728 2.00530 1.94823 1.86403 1.89996 1.90999 1.94656 1.89247 1.94785 1.90036 1.86482 1.94576 1.90945 1.89308 1.93285 1.93011 1.89606 1.92959 1.89670 1.87704 2.18358 2.12357 1.97603 1.08210 -1.11025 3.12796 -0.00293 3.13812 -3.14061 0.00045 1.17481 -0.80941 -2.96286 -2.90851 1.39045 -0.76299 -0.85877 -2.84299 1.28675 -1.17937 0.80648 2.96437 2.90467 -1.39266 0.76523 0.85413 2.83999 -1.28531 -3.13204 0.01006 -1.03650 2.10561 1.05474 -2.08633 3.03984 0.95285 -1.08710 -1.25713 2.93907 0.89912 0.90078 -1.18621 3.05703 -3.04103 1.08688 -0.95441 1.25657 -0.89870 -2.94000 -0.90613 -3.06140 1.18049 -1.00692 1.13832 -3.08869 1.05271 -3.08524 -1.02907 -3.13656 -0.99131 1.06486 1.01034 -1.13520 3.09173 3.13965 0.99411 -1.06214 -1.04969 3.08795 1.03170 0.00026 -0.00041 -0.00009 0.00015 0.00006 -0.00002 -0.00026 -0.00003 0.00000 -0.00003 0.00019 -0.00012 0.00002 -0.00010 -0.00009 0.00003 -0.00001 0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00007 0.00001 0.00003 -0.00004 0.00004 0.00001 0.00002 0.00005 0.00001 -0.00014 -0.00005 0.00010 -0.00009 0.00014 -0.00002 -0.00008 -0.00001 -0.00003 0.00000 0.00009 -0.00001 -0.00004 0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00006 -0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00006 0.00004 0.00000 0.00002 0.00002 -0.00002 0.00008 -0.00016 0.00007 0.00002 -0.00009 0.00006 0.00003 -0.00001 -0.00003 -0.00006 0.00002 -0.00005 -0.00008 0.00010 0.00003 0.00000 -0.00004 -0.00011 -0.00013 0.00003 0.00005 0.00008 -0.00006 -0.00005 -0.00001 -0.00002 0.00000 0.00003 -0.00008 -0.00005 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00003 -0.00010 -0.00010 -0.00008 0.00001 0.00001 0.00003 0.00005 0.00001 0.00004 0.00007 0.00003 0.00006 -0.00002 -0.00006 -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00007 -0.00002 0.00000 0.00029 0.00009 0.00014 0.00006 0.00003 0.00002 0.00040 0.00010 0.00009 0.00008 0.00016 0.00003 0.00002 0.00006 0.00006 0.00004 0.00004 0.00004 0.00004 0.00000 -0.00013 0.00012 0.00000 0.00032 -0.00006 0.00032 0.00009 -0.00014 -0.00057 -0.00021 0.00001 0.00004 0.00040 -0.00012 -0.00013 0.00006 -0.00025 -0.00013 0.00039 0.00019 -0.00024 -0.00005 0.00002 0.00003 0.00003 0.00003 -0.00005 0.00012 -0.00003 0.00004 0.00002 -0.00007 -0.00008 0.00009 0.00001 -0.00005 -0.00002 -0.00004 0.00000 0.00002 0.00002 -0.00006 -0.00380 -0.00414 -0.00361 -0.00022 0.00048 0.00005 0.00075 -0.00049 -0.00046 -0.00052 -0.00025 -0.00022 -0.00027 -0.00097 -0.00094 -0.00100 0.00008 0.00022 0.00060 -0.00037 -0.00024 0.00015 0.00009 0.00023 0.00061 0.00037 -0.00029 0.00085 0.00018 0.00057 -0.00010 0.00003 0.00002 0.00005 -0.00026 -0.00027 -0.00024 0.00007 0.00006 0.00010 0.00060 0.00052 0.00060 0.00050 0.00042 0.00050 0.00001 -0.00007 0.00001 0.00001 0.00005 0.00003 0.00001 0.00006 0.00004 -0.00002 0.00003 0.00001 0.00002 -0.00005 -0.00001 0.00007 0.00001 0.00005 -0.00006 -0.00012 -0.00009 0.00195 -0.00198 0.00053 0.00166 -0.00002 -0.00008 -0.00016 -0.00001 0.00003 -0.00003 0.00043 -0.00040 0.00064 -0.00036 -0.00048 0.00045 -0.00008 0.00008 0.00036 0.00007 0.00005 0.00013 -0.00002 -0.00023 -0.00001 0.00022 -0.00020 0.00020 0.00080 -0.00053 0.00008 -0.00013 -0.00051 0.00043 -0.00043 -0.00083 0.00083 0.00035 -0.00029 -0.00017 0.00004 -0.00019 0.00013 -0.00028 0.00042 -0.00029 -0.00005 0.00003 0.00024 0.00005 0.00003 0.00001 0.00005 -0.00014 0.00019 0.00011 -0.00024 0.00001 0.00006 -0.00007 -0.00009 0.00016 -0.00007 0.00019 -0.00021 0.00002 0.00703 0.00615 0.00666 0.00206 -0.00134 -0.00081 -0.00421 -0.00003 -0.00074 -0.00166 0.00124 0.00052 -0.00039 0.00058 -0.00013 -0.00105 0.00064 0.00053 0.00056 -0.00030 -0.00041 -0.00038 0.00012 0.00001 0.00005 -0.00506 -0.00179 -0.00518 -0.00191 -0.00544 -0.00217 -0.00060 -0.00069 -0.00071 -0.00035 -0.00044 -0.00046 0.00082 0.00073 0.00071 0.00062 0.00034 0.00067 0.00107 0.00079 0.00113 0.00082 0.00054 0.00088 -0.00056 -0.00063 -0.00072 -0.00065 -0.00071 -0.00081 -0.00042 -0.00049 -0.00059 -0.00042 -0.00044 -0.00040 -0.00021 -0.00023 -0.00019 -0.00032 -0.00034 -0.00030 0.00194 -0.00191 0.00051 0.00166 0.00027 0.00001 -0.00001 0.00005 0.00006 -0.00001 0.00083 -0.00031 0.00073 -0.00028 -0.00033 0.00048 -0.00006 0.00013 0.00042 0.00011 0.00009 0.00018 0.00002 -0.00023 -0.00014 0.00035 -0.00020 0.00052 0.00074 -0.00021 0.00017 -0.00028 -0.00108 0.00022 -0.00042 -0.00079 0.00123 0.00023 -0.00043 -0.00012 -0.00020 -0.00032 0.00051 -0.00009 0.00018 -0.00034 -0.00003 0.00006 0.00026 0.00008 -0.00002 0.00013 0.00003 -0.00010 0.00020 0.00004 -0.00032 0.00010 0.00007 -0.00012 -0.00011 0.00012 -0.00007 0.00022 -0.00018 -0.00004 0.00323 0.00201 0.00305 0.00185 -0.00086 -0.00076 -0.00347 -0.00053 -0.00121 -0.00218 0.00099 0.00031 -0.00067 -0.00039 -0.00108 -0.00205 0.00072 0.00075 0.00117 -0.00067 -0.00065 -0.00023 0.00022 0.00024 0.00066 -0.00469 -0.00208 -0.00433 -0.00173 -0.00487 -0.00227 -0.00057 -0.00068 -0.00066 -0.00060 -0.00071 -0.00069 0.00090 0.00079 0.00081 0.00122 0.00086 0.00127 0.00157 0.00121 0.00163 0.00083 0.00047 0.00089 -0.00056 -0.00058 -0.00069 -0.00064 -0.00066 -0.00077 -0.00044 -0.00046 -0.00057 -0.00040 -0.00048 -0.00041 -0.00013 -0.00021 -0.00014 -0.00038 -0.00046 -0.00038 3.57416 3.60684 3.57751 3.60225 2.72227 1.87916 2.39156 2.57255 1.92539 1.93066 2.98746 2.98959 3.00088 2.88274 2.88270 2.92174 2.09018 2.08455 2.92089 2.08451 2.09006 2.08863 2.08708 1.90685 2.07611 2.07919 2.12788 1.95355 1.95508 1.85681 1.94078 1.87712 1.87499 1.82503 1.89591 1.90761 1.91416 1.90476 2.00752 1.82444 1.89638 1.90470 1.91686 1.90719 2.00549 1.94788 1.86400 1.90001 1.91025 1.94663 1.89245 1.94797 1.90038 1.86472 1.94597 1.90949 1.89276 1.93295 1.93018 1.89595 1.92948 1.89682 1.87697 2.18380 2.12339 1.97599 1.08533 -1.10823 3.13101 -0.00109 3.13726 -3.14137 -0.00302 1.17428 -0.81062 -2.96504 -2.90752 1.39076 -0.76366 -0.85916 -2.84406 1.28470 -1.17865 0.80723 2.96553 2.90400 -1.39331 0.76500 0.85435 2.84023 -1.28465 -3.13673 0.00798 -1.04083 2.10388 1.04987 -2.08860 3.03927 0.95217 -1.08776 -1.25773 2.93836 0.89843 0.90168 -1.18542 3.05783 -3.03981 1.08774 -0.95314 1.25814 -0.89749 -2.93837 -0.90529 -3.06093 1.18138 -1.00748 1.13774 -3.08939 1.05207 -3.08590 -1.02984 -3.13700 -0.99178 1.06428 1.00994 -1.13569 3.09132 3.13952 0.99390 -1.06228 -1.05007 3.08749 1.03131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000407 0.000072 0.009721 0.001888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.584030e-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 1 2 3 4 5 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 9 9 10 10 8 21 14 14 22 23 9 10 14 11 12 13 15 16 13 17 18 19 20 1.8903 1.9097 1.8929 1.9054 1.4404 0.9944 1.2656 1.3613 1.0188 1.0217 1.5805 1.5822 1.5876 1.5256 1.5256 1.5459 1.1061 1.103 1.5454 1.103 1.106 1.1052 1.1044 -DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 14 14 22 5 5 5 9 9 10 1 1 1 2 2 8 3 3 3 4 4 8 9 9 9 13 13 15 10 10 10 13 13 17 11 11 11 12 12 19 6 6 7 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 21 22 23 23 9 10 14 10 14 14 2 8 11 8 11 11 4 8 12 8 12 12 13 15 16 15 16 16 13 17 18 17 18 18 12 19 20 19 20 20 7 8 8 109.2678 118.9607 119.1091 121.9298 111.9001 111.9754 106.3994 111.1889 107.5666 107.4914 104.5538 108.6515 109.3432 109.6028 109.1211 115.0468 104.5392 108.6661 109.1494 109.7989 109.2794 114.8955 111.6251 106.8012 108.8596 109.4342 111.5294 108.4304 111.6034 108.8825 106.8464 111.4841 109.4035 108.4658 110.744 110.5873 108.6364 110.5574 108.6727 107.5464 125.1101 121.6715 113.2184 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001 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 21 21 21 22 22 23 23 5 5 5 10 10 10 14 14 14 5 5 5 9 9 9 14 14 14 5 5 9 9 10 10 1 1 1 2 2 2 8 8 8 3 3 3 4 4 4 8 8 8 9 9 9 15 15 15 16 16 16 10 10 10 17 17 17 18 18 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 8 8 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 9 10 14 6 8 6 8 1 2 11 1 2 11 1 2 11 3 4 12 3 4 12 3 4 12 6 7 6 7 6 7 13 15 16 13 15 16 13 15 16 13 17 18 13 17 18 13 17 18 12 19 20 12 19 20 12 19 20 11 19 20 11 19 20 11 19 61.9997 -63.6124 179.2187 -0.1682 179.8012 -179.9439 0.0255 67.3115 -46.3759 -169.7592 -166.6455 79.6671 -43.7161 -49.2039 -162.8913 73.7255 -67.5731 46.208 169.8456 166.4256 -79.7933 43.8443 48.9383 162.7194 -73.643 -179.4528 0.5766 -59.387 120.6425 60.4324 -119.5382 174.1698 54.594 -62.2861 -72.0281 168.3961 51.5159 51.6108 -67.9651 175.1548 -174.2381 62.2739 -54.6838 71.9962 -51.4919 -168.4495 -51.9172 -175.4052 67.6371 -57.6924 65.2209 -176.9692 60.3157 -176.7711 -58.9611 -179.7114 -56.7982 61.0118 57.8882 -65.0424 177.1431 179.889 56.9584 -60.8561 -60.1429 176.9265 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.89239999999995 AuxInfo=1/0/N:13,11,12,14,9,10,8,1,2,3,4,7,6,5/E:(2,3)(5,6)(8,9,10,11)/CRV:4.3,13.1/rA:23ClClClClOO1NCCCCCCC3HHHHHHHHH/rB:;;;;;;s5;s1s2s8;s3s4s8;s9;s10;s11s12;s6s7s8;s11;s11;s12;s12;s13;s13;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.865342 0.000000 5.538785 5.128215 0.000000 5.126447 3.264237 2.865167 0.000000 3.201297 3.040968 3.186267 3.034606 0.000000 3.436341 4.770547 3.473123 4.782749 3.485067 0.000000 3.557934 4.900974 3.452346 4.857029 2.402510 2.300913 0.000000 2.790622 2.800224 2.795600 2.801798 1.428973 2.406023 2.423215 0.000000 1.815313 1.811305 4.222573 3.439342 2.460194 3.002591 3.512371 1.562040 0.000000 4.218197 3.441318 1.815721 1.811561 2.447541 3.017794 3.457130 1.561427 2.620714 0.000000 2.723905 2.728006 4.635940 3.961102 3.815983 3.041737 4.429505 2.566681 1.538212 3.003106 0.000000 4.626856 3.966998 2.722816 2.728512 3.805694 3.046828 4.380494 2.562081 2.999052 1.538502 2.533651 0.000000 4.135752 3.306287 4.136164 3.298393 4.267598 3.573989 5.069429 2.981039 2.558458 2.558861 1.529235 1.529508 0.000000 3.006619 4.125201 2.995893 4.119053 2.309694 1.228509 1.374884 1.516545 2.516356 2.504958 3.156999 3.140602 3.738997 0.000000 2.843084 3.699699 4.797644 4.736627 4.231693 2.442054 4.222091 2.910171 2.182925 3.437765 1.096446 2.826830 2.144860 2.939371 0.000000 2.949808 2.818250 5.693911 4.676508 4.619995 4.017951 5.357180 3.518539 2.179691 3.996653 1.098367 3.471698 2.149310 4.152108 1.743625 0.000000 5.687066 4.688093 2.941455 2.822206 4.608731 4.023798 5.290104 3.514967 3.994862 2.179145 3.470927 1.098293 2.148396 4.131901 3.807538 4.279867 0.000000 4.779525 4.736993 2.847716 3.701642 4.217344 2.444547 4.162550 2.901485 3.428424 2.183832 2.825757 1.096309 2.146087 2.915744 2.678310 3.808968 1.743511 0.000000 4.547086 2.968039 4.541478 2.954696 4.474155 4.520433 5.724243 3.411122 2.878709 2.876020 2.167754 2.168357 1.095789 4.476988 3.052790 2.451077 2.452163 3.054259 0.000000 4.870469 4.265972 4.871103 4.257750 5.312183 4.054390 5.859948 3.969948 3.492991 3.493682 2.153411 2.153733 1.096604 4.491276 2.414320 2.478272 2.475548 2.417590 1.752390 0.000000 2.644053 2.959663 4.114880 3.826471 0.973006 3.763871 2.533416 1.960618 2.459107 3.276045 3.953939 4.488037 4.704502 2.614871 4.336648 4.610016 5.375830 4.850861 4.910986 5.728885 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217.70042 217.74821 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74385 1.22399 0.97481 1.01027 1.08853 0.91273 1.79996 1.78488 1.80301 0.22732 0.22888 0.22707 0.89043 0.69498 0.92927 0.88701 0.52663 0.93449 0.74385 1.22399 0.97476 1.01043 1.08940 0.91377 1.79653 1.79875 1.79255 0.22771 0.22752 0.22811 0.84619 0.87403 0.79442 0.80425 0.81512 0.71378 0.74385 1.22400 0.97478 1.01027 1.09033 0.90667 1.78132 1.80302 1.80348 0.22935 0.22693 0.22700 0.64799 0.93092 0.93580 0.47781 0.92785 0.94069 0.74385 1.22400 0.97471 1.01045 1.08984 0.91454 1.80239 1.79262 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3.513642 1.103017 2.203106 4.180660 3.797036 4.375493 0.000000 4.740329 4.761842 2.866342 3.769907 4.227320 2.390433 4.145774 2.887085 3.345122 2.128072 2.780310 1.105966 2.178811 2.888162 2.560250 3.796232 1.792368 0.000000 4.609408 2.936673 4.607939 2.935721 4.439393 4.589683 5.763408 3.415505 2.843492 2.840824 2.193755 2.193003 1.105160 4.538828 3.100775 2.536286 2.535722 3.099842 0.000000 4.957988 4.292712 4.957186 4.292063 5.366484 4.152890 5.951242 4.040443 3.482470 3.482323 2.168089 2.168193 1.104422 4.597674 2.489177 2.532532 2.531016 2.489802 1.782434 0.000000 3.651260 2.579280 3.680409 2.603161 0.994400 4.430491 3.528753 2.002232 2.701739 2.717020 4.061534 4.071646 4.347263 3.312698 4.647118 4.714010 4.731391 4.653526 4.231326 5.449297 0.000000 4.125226 5.943514 4.100349 5.931781 3.544846 2.586531 1.018841 3.417269 4.388095 4.378422 5.160377 5.148663 5.873101 2.057750 4.671330 6.029351 6.012561 4.655553 6.593487 6.579634 4.538538 0.000000 3.663015 4.803364 3.634104 4.788950 2.023583 3.225731 1.021665 2.547967 3.685851 3.672277 4.865421 4.852878 5.510572 2.061582 4.765326 5.706258 5.689203 4.749486 5.963403 6.431104 2.967070 1.784061 0.000000 0.5614984 0.4488201 0.3534135 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= 187 187 187 187 187 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 7021 NPrTT= 33213 LenC2= 6353 LenP2D= 19963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.91D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2316.33329298935 -2315.72581639329 0.607476596064 -2316.41284529006 -0.687028896777 -2316.60251983597 -0.189674545904 -2316.61840239423 -0.015882558266 -2316.63923501807 -0.020832623841 -2316.64177842920 -0.002543411124 -2316.64196884829 -0.000190419097 -2316.64197507558 -0.000006227286 -2316.64197714774 -0.000002072155 -2316.64197826042 -0.000001112684 -2316.64232080370 -0.000342543279 -2316.64232169850 -0.000000894797 -2316.64232118942 0.000000509080 -2316.64232185575 -0.000000666336 -2316.64232188139 -0.000000025635 -2316.64232188275 -0.000000001359 -2316.64232188294 -0.000000000196 -2316.64232188287 0.000000000074 -2316.64232188293 -0.000000000063 -2316.64232188 20 2.310161610684e+03 -8.658214733855e+03 2.446097152386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 402653184 MDV= 237894424 LenX= 237894424 LenY= 237857883 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.14908577e-01 -6.25589686e-01 -1.81744848e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.003286944 -0.033798110 0.000123574 0.011890269 0.016149137 0.021703669 -0.028853186 -0.008605322 -0.002117143 0.011254054 0.016651998 0.020633217 -0.003913481 0.025873896 0.030953653 0.000828782 -0.003457280 -0.054541608 -0.004681717 -0.013739478 -0.002065887 0.001039735 -0.003441346 0.016814367 -0.006893406 0.026566653 -0.032862014 0.018841738 -0.000022768 -0.020649443 0.006600773 0.000884570 -0.006824645 -0.000288606 0.004959302 -0.006124448 0.000919460 0.001897321 0.006000196 -0.016391024 -0.016496598 0.015485657 -0.006617438 -0.007039899 0.001030674 0.005214156 -0.002506812 0.005305357 -0.004494977 0.003419409 0.005646989 -0.003855092 -0.008517490 0.000821860 0.002425295 0.004139787 0.005585294 0.000437970 0.000218185 -0.005433399 0.015454528 -0.010472674 0.009068657 -0.000084936 -0.000057633 -0.009575319 -0.002119840 0.007395152 0.001020742 0.054541608 0.013972728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2316.67677326239 -2316.67681348677 -0.000040224376 -2316.67680860864 0.000004878131 -2316.67681489436 -0.000006285721 -2316.67681497446 -0.000000080097 -2316.67681502798 -0.000000053519 -2316.67681503481 -0.000000006835 -2316.67681503497 -0.000000000159 -2316.67681503498 -0.000000000007 -2316.67681503495 0.000000000024 -2316.67681503 10 2.309222739038e+03 -8.600203411337e+03 2.417708888284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 402653184 MDV= 237894424 LenX= 237894424 LenY= 237857883 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.715904 -100.715821 -100.710339 -100.709815 -18.803604 -18.757252 -14.035996 -10.048772 -10.048483 -10.033529 -10.030405 -9.929237 -9.929069 -9.923616 -9.194837 -9.194779 -9.189187 -9.188646 -7.020607 -7.020577 -7.015397 -7.014847 -7.007145 -7.007041 -7.006629 -7.006571 -7.001183 -7.000835 -7.000650 -7.000308 -0.992008 -0.966210 -0.848403 -0.843236 -0.822473 -0.755101 -0.749071 -0.748410 -0.703337 -0.679395 -0.606674 -0.568964 -0.562805 -0.532904 -0.501429 -0.492057 -0.454319 -0.453270 -0.443951 -0.423273 -0.416515 -0.397490 -0.388744 -0.369452 -0.365742 -0.353527 -0.353060 -0.333397 -0.325643 -0.323565 -0.305865 -0.292376 -0.288348 -0.279642 -0.276642 -0.272891 -0.268607 -0.267160 -0.254523 -0.244620 -0.228570 -0.085224 -0.078121 -0.064056 -0.042506 -0.027638 0.037162 0.071471 0.079580 0.102433 0.104531 0.116826 0.120318 0.124463 0.127147 0.141151 0.151090 0.163350 0.170999 0.181769 0.192570 0.195939 0.216844 0.236555 0.258767 0.260037 0.286125 0.303894 0.328351 0.328545 0.350605 0.353539 0.364829 0.386061 0.387723 0.400498 0.416706 0.417458 0.434237 0.449769 0.457042 0.461956 0.467532 0.485124 0.512566 0.536408 0.548837 0.554169 0.558603 0.595933 0.598853 0.611207 0.628462 0.690833 0.691775 0.712332 0.712989 0.737268 0.744032 0.751561 0.768495 0.790519 0.834695 0.834838 0.843410 0.873821 0.878137 0.880200 0.899593 0.902459 0.925853 0.952765 0.977114 1.024563 1.026341 1.044735 1.059516 1.098577 1.112693 1.124551 1.142691 1.152545 1.184415 1.198643 1.237431 1.359302 1.375353 1.427683 1.705272 1.782957 5.843310 5.885085 5.889060 5.900700 5.911577 5.913998 5.917524 5.921252 5.925016 5.928827 5.930480 5.974951 8.674939 8.731947 8.766078 8.805350 22.355091 22.473265 22.506234 22.569475 22.595996 22.628601 22.650498 31.451881 41.533655 41.556571 217.559359 217.619726 217.651425 217.698536 137.016875 137.016869 137.016867 137.016872 29.116619 29.117118 22.044945 15.961098 15.961143 15.957659 15.959691 15.956105 15.956130 15.957559 21.398058 21.398028 21.398211 21.398230 20.479390 20.479304 20.478843 20.478882 20.496698 20.496739 20.497522 20.497528 20.497301 20.497890 20.497308 20.497892 2.376796 2.586345 2.111733 2.045349 2.298026 3.060404 2.112850 3.140648 1.945866 2.046093 1.765271 1.882142 1.571648 1.668529 1.676420 1.566077 1.630771 1.505574 1.377585 1.468244 1.465707 1.752918 2.024267 1.503132 2.212354 1.710507 1.742392 1.851819 1.568046 1.708016 1.884777 2.267979 2.343406 2.433771 2.362620 2.387941 2.482189 2.336138 2.686360 2.107219 2.400064 2.803433 2.568694 2.378248 2.589533 2.348645 1.918531 1.553212 1.496267 1.683772 1.439644 1.581085 1.428024 1.458411 1.769094 1.690337 1.355011 2.509081 1.725200 1.799108 1.609985 1.406570 1.412200 1.417195 1.516994 1.537010 1.455789 1.902386 1.859320 1.862064 2.082884 2.219987 2.109599 2.027940 2.298375 2.350495 2.352137 1.886690 2.113055 2.503697 3.002788 2.458575 2.231198 2.712717 2.395199 2.420176 2.869517 2.425013 2.273823 2.785700 2.458196 3.024581 2.849340 3.115059 3.024298 2.780231 3.014274 3.051320 3.215965 2.948985 2.861154 2.955049 2.965190 3.204943 2.752769 2.701999 3.023053 2.949459 3.259826 3.523162 3.025300 3.138267 3.122524 3.376398 3.467586 3.065824 3.258852 2.906429 2.994466 3.854880 2.964594 2.802445 2.812983 2.908743 3.615613 3.113786 3.331975 3.310426 5.216948 5.257697 16.527740 16.529453 16.522350 16.531115 16.553157 16.528427 16.554018 16.518798 16.573367 16.583245 16.523864 16.512469 34.794186 34.813066 34.803238 34.835872 57.416523 57.402312 57.407304 57.405819 57.379910 57.391184 57.376472 80.073265 105.843566 105.843363 561.766120 561.835898 561.867971 561.915979 2.309222739038D+03 PT2740.900S 2017-06-28T05:23:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl Cl O O N C C C C C C C H H H H H H H H H 0.111880 0.124836 0.117964 0.111659 -0.412478 -0.219514 -0.609532 0.455682 -0.748869 -0.661477 -0.327184 -0.340514 -0.380610 0.188775 0.281166 0.257573 0.263009 0.279676 0.239491 0.225806 0.359182 0.334150 0.349328 0.00000 -18.75725 -14.03600 -10.04877 -10.04848 -10.03353 -10.03040 -9.92924 -9.92907 -9.92362 -9.19484 -9.19478 -9.18919 -9.18865 -7.02061 -7.02058 -7.01540 -7.01485 -7.00714 -7.00704 -7.00663 -7.00657 -7.00118 -7.00083 -7.00065 -7.00031 -0.99201 -0.96621 -0.84840 -0.84324 -0.82247 -0.75510 -0.74907 -0.74841 -0.70334 -0.67939 -0.60667 -0.56896 -0.56280 -0.53290 -0.50143 -0.49206 -0.45432 -0.45327 -0.44395 -0.42327 -0.41651 -0.39749 -0.38874 -0.36945 -0.36574 -0.35353 -0.35306 -0.33340 -0.32564 -0.32357 -0.30587 -0.29238 -0.28835 -0.27964 -0.27664 -0.27289 -0.26861 -0.26716 -0.25452 -0.24462 -0.22857 -0.08522 -0.07812 -0.06406 -0.04251 -0.02764 0.03716 0.07147 0.07958 0.10243 0.10453 0.11683 0.12032 0.12446 0.12715 0.14115 0.15109 0.16335 0.17100 0.18177 0.19257 0.19594 0.21684 0.23655 0.25877 0.26004 0.28612 0.30389 0.32835 0.32854 0.35060 0.35354 0.36483 0.38606 0.38772 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74386 1.22398 0.97491 1.01056 1.09193 0.91109 1.80082 1.78293 1.80311 0.22748 0.22942 0.22725 0.89867 0.66534 0.92858 0.91581 0.54549 0.94933 0.74386 1.22399 0.97481 1.01086 1.08817 0.92246 1.79593 1.79945 1.79157 0.22824 0.22774 0.22857 0.83232 0.87961 0.77676 0.84372 0.86930 0.73964 0.74386 1.22398 0.97491 1.01057 1.09179 0.91113 1.78089 1.80284 1.80313 0.22971 0.22722 0.22726 0.63797 0.92542 0.92865 0.51592 0.94624 0.95130 0.74386 1.22399 0.97481 1.01085 1.08827 0.92224 1.80204 1.79368 1.79125 0.22748 0.22844 0.22859 0.91324 0.80341 0.77277 0.92157 0.79476 0.73315 1.13228 0.85948 0.93663 0.93310 1.28555 1.21599 0.95844 0.47139 0.43094 0.22433 1.13251 0.85918 0.97178 0.85781 1.13493 1.21953 1.02816 0.40793 0.43269 0.21088 1.15911 0.83127 0.82784 0.73283 1.09774 1.03190 1.01783 0.39478 0.27799 0.21496 1.17452 0.81382 0.73714 0.47957 0.86016 0.86674 0.76044 -0.03141 0.04436 -0.03526 1.17486 0.81360 0.72027 0.91066 0.82413 0.72313 0.83217 0.13867 0.19155 0.18747 1.17486 0.81360 0.72011 0.91064 0.72113 0.82832 0.83016 0.18941 0.14258 0.18403 1.17426 0.81419 0.72411 0.62199 0.94344 0.87875 0.85278 0.19528 0.06079 0.08256 1.17426 0.81420 0.72409 0.62172 0.88384 0.93897 0.85241 0.06467 0.19424 0.07950 1.17427 0.81425 0.72274 0.63790 0.85206 0.87179 0.94204 0.05697 0.09718 0.19434 1.17456 0.81405 0.78813 0.23419 0.78079 0.82386 0.86483 0.13691 0.11687 0.04862 0.50095 0.21788 0.50873 0.22864 0.50874 0.22855 0.50112 0.21809 0.50955 0.25077 0.51193 0.26192 0.46658 0.16167 0.48645 0.17287 0.47518 0.14203 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 Cl Cl Cl Cl O O N C C C C C C C H H H H H H H H H 0.069429 0.023000 0.067211 0.025600 -0.448124 -0.255416 -0.586251 0.329931 -0.516502 -0.514831 -0.348155 -0.347889 -0.363540 0.217188 0.281177 0.262629 0.262712 0.280790 0.239681 0.226145 0.371746 0.340684 0.382788 0.00000 2.68182116e-02 4.28418935e-02 -6.37681177e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0682 0.1089 -0.1621 0.2068 -111.8000 -104.3428 -109.9680 9.5355 -4.2760 -6.6796 -3.0964 4.3608 -1.2644 9.5355 -4.2760 -6.6796 -35.6427 -41.2418 -34.6017 -31.7865 -18.0468 -25.6303 0.6238 7.4931 -21.4804 5.5020 -1784.3372 -1485.5931 -884.3777 166.1992 -53.0194 199.4048 -93.4985 -50.5413 -99.7214 -520.0512 -454.8016 -419.6840 -29.8879 -13.5831 44.0809 0 -2316.676815 3.815E-9 1.26E-4 -2.3020874,3.2421624,-0.9400751,7.0894081,-3.1791185,-4.9661307 C01 [X(C7H9Cl4N1O2)] 0.0268182 0.0428419 -0.0637681 @ 0.000144720 -0.000216650 -0.000051523 -0.000116733 -0.000196127 -0.000354332 0.000084032 -0.000050255 -0.000017109 -0.000036994 0.000125524 0.000098235 -0.000094798 -0.000015347 0.000011599 0.000003086 0.000094244 0.000263945 -0.000008249 0.000111610 -0.000003399 -0.000003274 0.000153355 0.000061023 0.000218626 0.000551193 0.000329485 -0.000023449 -0.000191160 -0.000150716 -0.000051934 -0.000129195 0.000012849 -0.000051354 -0.000056577 0.000114265 0.000014668 0.000034069 -0.000013803 -0.000048693 -0.000096172 -0.000303506 0.000013422 -0.000006897 0.000022897 0.000003171 0.000015176 -0.000020634 -0.000037590 -0.000010289 -0.000006715 -0.000035830 0.000007753 -0.000001670 -0.000032907 0.000025807 -0.000008208 0.000004256 0.000004561 0.000020639 -0.000012830 -0.000041610 0.000014546 0.000024239 -0.000036779 0.000013629 0.000044417 -0.000076231 -0.000031497 271.89239999999995 AuxInfo=1/0/N:13,11,12,14,9,10,8,1,2,3,4,7,6,5/E:(2,3)(5,6)(8,9,10,11)/CRV:4.3,13.1/rA:23ClClClClOO1NCCCCCCC3HHHHHHHHH/rB:;;;;;;s5;s1s2s8;s3s4s8;s9;s10;s11s12;s6s7s8;s11;s11;s12;s12;s13;s13;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000099553 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H9Cl4NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.89239999999995 0 1 AuxInfo=1/0/N:13,11,12,14,9,10,8,1,2,3,4,7,6,5/E:(2,3)(5,6)(8,9,10,11)/CRV:4.3,13.1/rA:23ClClClClOO1NCCCCCCC3HHHHHHHHH/rB:;;;;;;s5;s1s2s8;s3s4s8;s9;s10;s11s12;s6s7s8;s11;s11;s12;s12;s13;s13;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31945.inp" -scrdir="/scratch/" chk=000099553-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 000099553 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000538 0.000156 0.033417 0.008743 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.164231e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1556.5950297597 190 420 190 71 71 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 23 23 23 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 0 271.89239999999995 AuxInfo=1/0/N:13,11,12,14,9,10,8,1,2,3,4,7,6,5/E:(2,3)(5,6)(8,9,10,11)/CRV:4.3,13.1/rA:23ClClClClOO1NCCCCCCC3HHHHHHHHH/rB:;;;;;;s5;s1s2s8;s3s4s8;s9;s10;s11s12;s6s7s8;s11;s11;s12;s12;s13;s13;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.005741 0.000000 5.577656 5.242751 0.000000 5.242221 3.308625 3.004014 0.000000 3.249337 3.051843 3.257160 3.055762 0.000000 3.464194 4.902261 3.475027 4.905477 3.621485 0.000000 3.508536 4.995936 3.488434 4.986122 2.534376 2.331644 0.000000 2.825271 2.858294 2.829007 2.859352 1.440416 2.496411 2.465306 0.000000 1.890337 1.909669 4.258933 3.504636 2.504171 3.037357 3.538882 1.580457 0.000000 4.257472 3.501646 1.892866 1.905351 2.506742 3.045202 3.530281 1.582185 2.609365 0.000000 2.794887 2.807680 4.691224 4.037389 3.869058 3.089650 4.465723 2.620494 1.525629 2.994863 0.000000 4.688792 4.036383 2.793759 2.806682 3.869762 3.092690 4.455816 2.619759 2.993462 1.525632 2.543711 0.000000 4.213390 3.335226 4.212952 3.334737 4.302433 3.656369 5.141226 3.033444 2.540777 2.540103 1.545866 1.545444 0.000000 3.009017 4.245442 3.007416 4.243386 2.426232 1.265567 1.361304 1.587614 2.555965 2.556128 3.216915 3.213454 3.828110 0.000000 2.867460 3.771621 4.746353 4.764870 4.229456 2.389248 4.159434 2.890714 2.127573 3.350618 1.106107 2.782367 2.179683 2.895161 0.000000 2.971672 2.879192 5.765397 4.771492 4.642634 4.044180 5.354936 3.553474 2.152243 4.006263 1.103027 3.513916 2.204057 4.184747 1.792092 0.000000 5.763573 4.771943 2.969472 2.880120 4.645664 4.047675 5.341539 3.553943 4.006231 2.152534 3.513643 1.103017 2.203106 4.180660 3.797037 4.375494 0.000000 4.740329 4.761841 2.866342 3.769907 4.227320 2.390433 4.145774 2.887086 3.345122 2.128072 2.780311 1.105966 2.178811 2.888162 2.560250 3.796232 1.792368 0.000000 4.609408 2.936673 4.607938 2.935721 4.439393 4.589682 5.763407 3.415505 2.843492 2.840824 2.193755 2.193003 1.105159 4.538827 3.100774 2.536286 2.535722 3.099841 0.000000 4.957988 4.292712 4.957186 4.292063 5.366484 4.152890 5.951242 4.040443 3.482470 3.482322 2.168089 2.168192 1.104422 4.597674 2.489176 2.532532 2.531017 2.489801 1.782433 0.000000 3.651260 2.579279 3.680409 2.603160 0.994400 4.430491 3.528753 2.002232 2.701739 2.717020 4.061533 4.071646 4.347262 3.312697 4.647117 4.714009 4.731390 4.653526 4.231326 5.449296 0.000000 4.125225 5.943514 4.100350 5.931780 3.544847 2.586531 1.018841 3.417269 4.388094 4.378422 5.160377 5.148663 5.873101 2.057750 4.671329 6.029350 6.012561 4.655552 6.593487 6.579633 4.538538 0.000000 3.663015 4.803363 3.634104 4.788950 2.023583 3.225730 1.021665 2.547966 3.685850 3.672276 4.865421 4.852878 5.510572 2.061582 4.765326 5.706257 5.689203 4.749486 5.963403 6.431104 2.967069 1.784061 0.000000 C7H9Cl4NO2 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 0 271.89239999999995 AuxInfo=1/0/N:13,11,12,14,9,10,8,1,2,3,4,7,6,5/E:(2,3)(5,6)(8,9,10,11)/CRV:4.3,13.1/rA:23ClClClClOO1NCCCCCCC3HHHHHHHHH/rB:;;;;;;s5;s1s2s8;s3s4s8;s9;s10;s11s12;s6s7s8;s11;s11;s12;s12;s13;s13;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.5614985 0.4488202 0.3534135 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= 7021 NPrTT= 33213 LenC2= 6353 LenP2D= 19963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.91D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2316.37911491820 -2315.52356964149 0.855545276715 -2316.47480878484 -0.951239143345 -2316.57859625355 -0.103787468717 -2316.61949937383 -0.040903120273 -2316.66478912177 -0.045289747950 -2316.67581190193 -0.011022780151 -2316.67648327708 -0.000671375156 -2316.67651022317 -0.000026946092 -2316.67652211923 -0.000011896056 -2316.67680330028 -0.000281181050 -2316.67680224089 0.000001059389 -2316.67680383883 -0.000001597939 -2316.67680401648 -0.000000177652 -2316.67680404994 -0.000000033455 -2316.67680405089 -0.000000000954 -2316.67680405114 -0.000000000250 -2316.67680405112 0.000000000018 -2316.67680405 18 2.309222703584e+03 -8.600203425099e+03 2.417708887704e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242909. IVT= 129484 IEndB= 129484 NGot= 402653184 MDV= 237894116 LenX= 237894116 LenY= 237857575 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= 18145 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168120500. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.17D-14 1.39D-09 XBig12= 2.00D+02 4.52D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.17D-14 1.39D-09 XBig12= 8.16D+01 2.21D+00. 69 vectors produced by pass 2 Test12= 1.17D-14 1.39D-09 XBig12= 4.46D-01 9.45D-02. 69 vectors produced by pass 3 Test12= 1.17D-14 1.39D-09 XBig12= 4.61D-04 1.96D-03. 62 vectors produced by pass 4 Test12= 1.17D-14 1.39D-09 XBig12= 1.10D-07 3.24D-05. 7 vectors produced by pass 5 Test12= 1.17D-14 1.39D-09 XBig12= 1.64D-11 4.21D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.39D-09 XBig12= 2.91D-15 6.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 348 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.976 -0.183 137.558 0.102 1.672 112.890 196.232 -0.484 260.760 0.372 21.449 220.997 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1224S 2017-06-28T05:28:43.000+02:00 -100.71592 -100.71583 -100.71035 -100.70980 -18.80360 -18.75724 -14.03601 -10.04877 -10.04848 -10.03353 -10.03040 -9.92923 -9.92907 -9.92361 -9.19485 -9.19478 -9.18919 -9.18863 -7.02062 -7.02058 -7.01540 -7.01483 -7.00716 -7.00705 -7.00664 -7.00658 -7.00119 -7.00084 -7.00063 -7.00029 -0.99201 -0.96621 -0.84841 -0.84324 -0.82247 -0.75510 -0.74907 -0.74841 -0.70333 -0.67939 -0.60667 -0.56896 -0.56280 -0.53291 -0.50143 -0.49206 -0.45432 -0.45327 -0.44395 -0.42327 -0.41651 -0.39749 -0.38874 -0.36945 -0.36574 -0.35353 -0.35306 -0.33339 -0.32564 -0.32357 -0.30587 -0.29238 -0.28835 -0.27965 -0.27664 -0.27289 -0.26860 -0.26716 -0.25452 -0.24463 -0.22857 -0.08523 -0.07812 -0.06406 -0.04251 -0.02764 0.03717 0.07146 0.07957 0.10244 0.10453 0.11682 0.12032 0.12447 0.12715 0.14114 0.15109 0.16335 0.17101 0.18177 0.19258 0.19593 0.21684 0.23649 0.25876 0.26004 0.28611 0.30391 0.32834 0.32854 0.35063 0.35353 0.36482 0.38604 0.38772 0.40046 0.41668 0.41743 0.43431 0.44976 0.45706 0.46198 0.46754 0.48513 0.51258 0.53643 0.54883 0.55417 0.55859 0.59592 0.59884 0.61120 0.62849 0.69085 0.69179 0.71234 0.71301 0.73730 0.74403 0.75153 0.76849 0.79050 0.83466 0.83483 0.84340 0.87377 0.87813 0.88018 0.89958 0.90247 0.92586 0.95274 0.97712 1.02453 1.02633 1.04474 1.05951 1.09855 1.11271 1.12457 1.14268 1.15253 1.18441 1.19865 1.23743 1.35930 1.37531 1.42769 1.70529 1.78297 5.84330 5.88509 5.88910 5.90069 5.91158 5.91402 5.91752 5.92125 5.92503 5.92882 5.93049 5.97493 8.67494 8.73195 8.76608 8.80535 22.35509 22.47326 22.50623 22.56948 22.59600 22.62860 22.65050 31.45187 41.53366 41.55658 217.55936 217.61972 217.65142 217.69854 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 Cl Cl Cl Cl O O N C C C C C C C H H H H H H H H H 0.069443 0.023008 0.067187 0.025633 -0.448296 -0.255427 -0.586322 0.330287 -0.516484 -0.514960 -0.348196 -0.348053 -0.363540 0.217227 0.281159 0.262633 0.262748 0.280818 0.239681 0.226181 0.371767 0.340709 0.382797 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 Cl Cl Cl Cl O O N C C C C C C C 0.069443 0.023008 0.067187 0.025633 -0.076529 -0.255427 0.137185 0.330287 -0.516484 -0.514960 0.195595 0.195513 0.102323 0.217227 0.00000 -2.37054567e-04 -2.92501568e-02 7.58443016e-02 1.20975830e+02 -1.83324462e-01 1.37558446e+02 1.02349652e-01 1.67179399e+00 1.12890320e+02 -0.0015 0.0022 0.0024 5.2409 8.2209 11.3796 92.0473 95.7454 97.6166 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 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