Gaussian 09 GINC-KIMIK2078 CBGUSER 000284127 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 330.7808830000001 0 1 AuxInfo=1/0/N:13,14,1,2,3,4,9,12,10,11,8,6,7,5/E:(3,4,5,6)(9,10)(12,13)/CRV:8.2,9.2,10.2,12.4,13.4,14.4/rA:19ClClClClP4P4P4ONN2N2N2CCHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s5s6;s5s7;s6s7;s9;s8s13;s13;s13;s9;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16538.inp" -scrdir="/scratch/" chk=000284127.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284127 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 35 31 31 31 16 14 14 14 14 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 30.9737634 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 1 1 0 2 2 2 2 0 0 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 (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 1 2 3 4 5 5 5 5 6 6 7 7 8 9 9 13 13 13 14 14 6 6 7 7 8 9 10 11 10 12 11 12 14 13 17 14 15 16 18 19 1.9841 1.9883 1.9861 1.9873 1.6683 1.753 1.6749 1.6826 1.6623 1.6773 1.6639 1.6747 1.449 1.4892 1.0414 1.5471 1.1097 1.1204 1.1068 1.1067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 10 1 1 1 2 2 10 3 3 3 4 4 11 5 5 5 13 5 5 6 9 9 9 14 14 15 8 8 8 13 13 18 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 9 9 9 10 11 12 13 13 13 13 13 13 14 14 14 14 14 14 9 10 11 10 11 11 2 10 12 10 12 12 4 11 12 11 12 12 14 13 17 17 6 7 7 14 15 16 15 16 16 13 18 19 18 19 19 99.2903 107.8689 110.7278 114.1061 108.6449 115.0659 101.2294 109.7539 108.5172 109.3789 108.8457 117.8266 101.23 108.6346 109.2117 110.4344 108.7439 117.3662 110.366 105.2391 114.5905 112.3406 123.715 123.8403 121.5508 109.924 111.7208 107.4225 111.286 110.4816 105.867 110.3851 104.6209 105.6138 112.7591 113.254 109.6202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 8 8 10 10 11 11 8 9 11 8 9 10 1 2 12 1 2 10 3 4 12 3 4 11 5 5 5 5 5 5 17 17 17 9 9 9 15 15 15 16 16 16 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 10 10 10 12 12 12 11 11 11 12 12 12 14 14 14 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 13 17 13 17 13 17 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 13 18 19 14 15 16 14 15 16 8 18 19 8 18 19 8 18 19 -4.309 114.872 -118.4054 16.0613 -107.8516 -98.3837 137.7034 131.7633 7.8504 117.6105 -133.1159 -6.5364 -112.881 139.0686 9.7468 -124.2408 125.5373 0.5877 128.3422 -122.3088 2.9039 -131.154 118.6666 -6.7123 124.1518 -126.213 0.0002 -8.751 -130.3152 114.0126 -22.4576 -146.5165 97.7958 102.87 -21.1888 -136.8765 20.8423 137.4525 -97.3352 145.1533 -98.2365 26.9758 -97.5404 19.0698 144.2821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 114 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 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 33713 LenC2= 6073 LenP2D= 17260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.83D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00257 0.00551 0.01216 0.02248 0.02420 0.03807 0.04197 0.05476 0.05598 0.06139 0.06866 0.08048 0.08218 0.09025 0.09361 0.10410 0.11494 0.11873 0.13142 0.14216 0.15039 0.15568 0.16466 0.19761 0.20889 0.21084 0.21416 0.21677 0.23558 0.24619 0.25534 0.27114 0.28988 0.31430 0.31691 0.32727 0.32945 0.32977 0.34561 0.35778 0.36041 0.36393 0.37292 0.37773 0.38134 0.38779 0.39346 0.40786 0.40953 0.43804 RFO step: Lambda=-5.84524773D-07. 1 2 3 0.00285092 0.00000491 0.00000000 0.00000775 0.00000703 0.00000703 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 4.21810 4.22089 4.22179 4.21824 3.29812 3.21927 3.26234 3.26400 3.19756 3.23789 3.20009 3.23409 2.82762 2.79440 1.92190 2.93384 2.08515 2.09098 2.07807 2.08647 1.62698 1.89374 1.99277 1.97505 1.90416 2.03192 1.72582 1.95739 1.84798 1.86195 1.91303 2.11783 1.72516 1.86575 1.91417 1.94591 1.85215 2.12026 1.91192 1.99648 2.15130 2.13034 2.09588 2.09478 2.04747 1.81844 1.92183 1.94355 1.92826 1.94194 1.90862 1.86913 1.84488 1.88912 1.97111 1.94699 1.93658 0.25499 2.27500 -1.71048 0.12987 -3.11783 -1.81970 1.21578 2.17145 -1.07625 1.92157 -2.58172 -0.35488 -1.88996 2.59999 0.33879 -2.05833 2.35354 0.14832 2.33927 -2.09788 0.08401 -2.32872 2.08701 -0.11612 2.09064 -2.34492 -0.10005 -0.54594 -2.65191 1.55543 -0.44876 -2.51671 1.64627 2.79753 0.72957 -1.39063 0.60893 2.63267 -1.45515 2.67248 -1.58697 0.60840 -1.48718 0.53656 2.73193 0.00012 -0.00012 0.00025 -0.00015 0.00014 -0.00003 -0.00010 -0.00006 -0.00023 0.00008 0.00001 -0.00005 -0.00008 -0.00004 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00003 0.00004 0.00002 -0.00006 -0.00004 0.00004 0.00000 0.00007 0.00000 -0.00006 -0.00003 0.00000 0.00001 -0.00004 0.00006 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00013 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00004 -0.00001 0.00004 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00063 -0.00099 0.00107 -0.00102 0.00131 -0.00030 -0.00015 -0.00025 -0.00070 0.00031 0.00002 -0.00016 0.00004 -0.00050 0.00009 0.00035 0.00006 0.00000 0.00006 -0.00004 -0.00006 -0.00020 0.00078 0.00028 0.00014 -0.00076 -0.00026 0.00076 -0.00039 0.00002 0.00060 -0.00064 -0.00034 0.00040 0.00016 -0.00088 0.00060 -0.00002 -0.00022 0.00053 -0.00072 0.00037 0.00046 0.00005 -0.00012 0.00032 0.00015 0.00021 -0.00041 -0.00007 -0.00018 0.00033 -0.00002 0.00002 -0.00029 -0.00011 0.00009 -0.00002 0.00021 -0.00035 -0.00085 0.00108 -0.00067 0.00127 0.00001 0.00194 -0.00320 -0.00324 -0.00346 0.00063 0.00026 0.00038 0.00340 0.00337 0.00301 0.00075 0.00051 0.00059 0.00245 0.00303 0.00306 -0.00289 -0.00295 -0.00362 0.00091 0.00109 0.00098 0.00140 0.00164 0.00163 -0.00043 -0.00020 -0.00021 -0.00131 -0.00129 -0.00148 -0.00116 -0.00114 -0.00133 -0.00172 -0.00170 -0.00189 0.00026 -0.00027 0.00057 -0.00038 -0.00013 0.00002 -0.00021 -0.00013 -0.00031 0.00018 0.00010 -0.00006 -0.00025 0.00007 -0.00011 -0.00004 -0.00002 0.00000 -0.00007 0.00006 -0.00007 -0.00008 0.00009 0.00012 0.00007 -0.00010 0.00009 0.00021 -0.00023 0.00009 0.00001 -0.00012 0.00006 -0.00011 0.00011 -0.00006 -0.00005 0.00005 -0.00006 -0.00009 0.00027 -0.00026 0.00018 -0.00007 -0.00011 -0.00037 -0.00004 -0.00009 0.00013 0.00024 0.00010 -0.00003 -0.00002 0.00018 -0.00012 0.00014 -0.00014 -0.00013 -0.00005 -0.00019 0.00078 -0.00010 0.00088 0.00001 0.00086 -0.00001 -0.00057 -0.00065 -0.00053 0.00022 0.00023 0.00009 0.00040 0.00015 0.00015 0.00059 0.00059 0.00063 0.00058 0.00059 0.00068 -0.00103 -0.00094 -0.00103 -0.00054 -0.00038 -0.00029 -0.00109 -0.00102 -0.00106 -0.00026 -0.00019 -0.00023 0.00098 0.00087 0.00070 0.00079 0.00068 0.00051 0.00117 0.00106 0.00090 0.00090 -0.00125 0.00164 -0.00140 0.00118 -0.00028 -0.00036 -0.00038 -0.00101 0.00048 0.00012 -0.00023 -0.00021 -0.00043 -0.00002 0.00031 0.00004 0.00001 -0.00001 0.00002 -0.00013 -0.00029 0.00086 0.00039 0.00020 -0.00084 -0.00017 0.00096 -0.00063 0.00011 0.00060 -0.00074 -0.00028 0.00028 0.00026 -0.00094 0.00055 0.00005 -0.00028 0.00043 -0.00045 0.00012 0.00068 0.00001 -0.00021 -0.00005 0.00011 0.00013 -0.00028 0.00018 -0.00008 0.00030 -0.00004 0.00020 -0.00040 0.00004 -0.00005 -0.00015 0.00016 -0.00053 -0.00007 0.00099 0.00022 0.00128 0.00086 0.00192 -0.00377 -0.00390 -0.00400 0.00085 0.00049 0.00047 0.00380 0.00353 0.00316 0.00134 0.00110 0.00122 0.00302 0.00362 0.00373 -0.00392 -0.00388 -0.00465 0.00037 0.00071 0.00068 0.00031 0.00062 0.00056 -0.00069 -0.00038 -0.00044 -0.00033 -0.00042 -0.00077 -0.00037 -0.00046 -0.00081 -0.00055 -0.00064 -0.00099 4.21899 4.21963 4.22343 4.21684 3.29931 3.21899 3.26197 3.26362 3.19655 3.23837 3.20021 3.23386 2.82741 2.79397 1.92188 2.93415 2.08519 2.09099 2.07806 2.08649 1.62685 1.89345 1.99363 1.97544 1.90437 2.03108 1.72565 1.95835 1.84736 1.86205 1.91364 2.11710 1.72488 1.86603 1.91443 1.94496 1.85270 2.12031 1.91164 1.99691 2.15086 2.13046 2.09655 2.09479 2.04726 1.81838 1.92194 1.94368 1.92798 1.94212 1.90854 1.86942 1.84484 1.88931 1.97071 1.94703 1.93653 0.25484 2.27515 -1.71101 0.12981 -3.11685 -1.81948 1.21705 2.17232 -1.07433 1.91780 -2.58562 -0.35888 -1.88912 2.60049 0.33926 -2.05453 2.35706 0.15148 2.34061 -2.09678 0.08523 -2.32570 2.09062 -0.11239 2.08672 -2.34881 -0.10470 -0.54557 -2.65120 1.55611 -0.44844 -2.51609 1.64683 2.79684 0.72919 -1.39107 0.60860 2.63225 -1.45592 2.67211 -1.58742 0.60759 -1.48773 0.53593 2.73094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000247 0.000052 0.009351 0.002851 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.088836e-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 1 2 3 4 5 5 5 5 6 6 7 7 8 9 9 13 13 13 14 14 6 6 7 7 8 9 10 11 10 12 11 12 14 13 17 14 15 16 18 19 2.2321 2.2336 2.2341 2.2322 1.7453 1.7036 1.7264 1.7272 1.6921 1.7134 1.6934 1.7114 1.4963 1.4787 1.017 1.5525 1.1034 1.1065 1.0997 1.1041 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 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 8 8 8 9 9 10 1 1 1 2 2 10 3 3 3 4 4 11 5 5 5 13 5 5 6 9 9 9 14 14 15 8 8 8 13 13 18 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 9 9 9 10 11 12 13 13 13 13 13 13 14 14 14 14 14 14 9 10 11 10 11 11 2 10 12 10 12 12 4 11 12 11 12 12 14 13 17 17 6 7 7 14 15 16 15 16 16 13 18 19 18 19 19 93.219 108.5031 114.1774 113.1621 109.1005 116.4205 98.8822 112.1503 105.8816 106.6816 109.6088 121.343 98.8445 106.8998 109.6738 111.4923 106.1201 121.4818 109.5447 114.3897 123.2607 122.0595 120.0848 120.0223 117.3111 104.1887 110.1125 111.3573 110.4812 111.2651 109.3559 107.093 105.7039 108.2384 112.9366 111.5545 110.9579 -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 = 0.0001|-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 = 0.0001|-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 = 0.0|-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 9 10 11 8 8 10 10 11 11 8 9 11 8 9 10 1 2 12 1 2 10 3 4 12 3 4 11 5 5 5 5 5 5 17 17 17 9 9 9 15 15 15 16 16 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 10 10 10 12 12 12 11 11 11 12 12 12 14 14 14 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 13 17 13 17 13 17 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 13 18 19 14 15 16 14 15 16 8 18 19 8 18 19 8 18 14.6099 130.3477 -98.0032 7.4412 -178.6387 -104.2611 69.6589 124.4152 -61.6648 110.0979 -147.9217 -20.3331 -108.2868 148.9686 19.4111 -117.9337 134.8477 8.4982 134.0302 -120.1999 4.8133 -133.4257 119.5767 -6.6531 119.785 -134.3542 -5.7323 -31.2802 -151.9433 89.1193 -25.7119 -144.1971 94.3242 160.2866 41.8014 -79.6773 34.8893 150.8409 -83.3739 153.1219 -90.9264 34.8588 -85.2089 30.7427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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0.18942 -0.22541 -0.04408 -0.37784 0.03079 -0.11534 -0.17164 -0.09345 -0.29600 -0.32861 0.00698 0.06272 0.03934 0.05011 -0.38895 -0.49857 0.30853 -0.09692 -0.34339 -0.41223 0.94746 -0.68525 -0.59148 -1.17633 -0.80275 0.33920 0.12783 0.29085 -1.69418 -1.53043 0.64488 0.50356 1.24477 0.03504 -0.06300 -0.10899 -0.03332 -0.00462 0.01067 -0.03630 -0.01050 -0.03010 0.04562 0.17324 -0.06757 0.00407 0.03438 0.01511 -0.01216 -0.01594 -0.00419 -0.00163 -0.00551 0.00150 0.00074 -0.01386 0.00419 0.07714 0.04638 0.03067 -0.01535 0.00169 -0.00441 0.00078 -0.14328 0.11265 0.01293 0.03250 0.03118 0.00493 0.02082 0.01014 -0.01151 0.01221 -0.00298 0.00038 -0.00058 0.00004 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 0.74388 1.22395 0.97464 1.01133 1.09508 0.91497 1.80082 1.79490 1.79285 0.22664 0.22708 0.22740 0.90801 0.83308 0.80577 0.89476 0.79254 0.72937 0.74388 1.22396 0.97462 1.01139 1.09422 0.91537 1.80009 1.79868 1.78982 0.22672 0.22696 0.22757 0.89852 0.87903 0.76775 0.88241 0.86984 0.67199 0.74388 1.22396 0.97461 1.01139 1.09414 0.91584 1.79952 1.79579 1.79331 0.22678 0.22706 0.22742 0.89111 0.84374 0.81087 0.87400 0.81100 0.74154 0.74388 1.22396 0.97464 1.01136 1.09444 0.91620 1.80080 1.79852 1.78925 0.22668 0.22692 0.22759 0.90739 0.87764 0.76093 0.89620 0.86349 0.66076 0.74218 1.22743 0.95258 1.02914 1.01852 0.25691 1.83267 1.83044 1.82882 0.16457 0.16537 0.16597 0.59596 0.57489 0.54914 0.20041 0.32192 0.34025 0.74221 1.22739 0.95242 1.02806 1.01406 0.49464 1.83204 1.83211 1.83082 0.16413 0.16323 0.16219 0.60136 0.60525 0.61060 0.42163 0.36808 0.40586 0.74221 1.22738 0.95251 1.02794 1.01530 0.49272 1.83218 1.83207 1.83072 0.16402 0.16334 0.16222 0.60323 0.60441 0.60933 0.41538 0.36943 0.40185 1.13239 0.85931 0.94266 0.94454 0.98554 1.32400 1.12150 0.21525 0.48042 0.41909 1.15944 0.83087 0.83374 0.85132 0.90627 1.06376 1.06102 0.16687 0.30023 0.39312 1.15967 0.83055 0.83986 0.95745 0.89328 0.98340 1.09072 0.12497 0.33552 0.43509 1.15970 0.83052 0.84047 0.96323 0.88930 0.98525 1.08426 0.13326 0.35714 0.45528 1.15976 0.83047 0.84677 0.95337 1.01799 0.84078 1.08258 0.40120 0.02773 0.43774 1.17431 0.81428 0.73205 0.63357 0.82944 0.95944 0.85012 0.10590 0.24656 0.07661 1.17440 0.81417 0.74966 0.60302 0.70100 0.99413 0.90168 0.04718 0.19664 0.08454 0.50854 0.24252 0.50676 0.23019 0.48022 0.17867 0.51154 0.24069 0.51374 0.25383 5.5920 1.0341 -0.7013 5.7299 -116.3932 -136.0001 -135.4525 2.7779 -0.9147 -3.0092 12.8887 -6.7182 -6.1706 2.7779 -0.9147 -3.0092 337.8413 -1.1077 -10.0680 74.0160 6.9747 -4.4410 73.2224 5.3463 -4.4725 -7.3821 -3207.6727 -2607.4566 -1045.1144 36.7291 -2.4827 27.1569 -88.5679 -6.9724 -88.6954 -973.2969 -736.2470 -590.1595 -44.2652 -10.3756 19.3546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.7808830000001 AuxInfo=1/0/N:13,14,1,2,3,4,9,12,10,11,8,6,7,5/E:(3,4,5,6)(9,10)(12,13)/CRV:8.2,9.2,10.2,12.4,13.4,14.4/rA:19ClClClClP4P4P4ONN2N2N2CCHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s5s6;s5s7;s6s7;s9;s8s13;s13;s13;s9;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.392776 0.000000 6.388604 5.301695 0.000000 5.532039 6.392349 3.392241 0.000000 4.577382 4.642024 4.635299 4.583689 0.000000 2.232121 2.233597 4.526088 4.604215 2.961759 0.000000 4.596578 4.528713 2.234075 2.232197 2.962747 2.924989 0.000000 4.950727 5.949819 6.040051 5.078300 1.745291 4.041708 4.119402 0.000000 6.046676 5.559561 5.480014 5.984135 1.703566 4.360111 4.312227 2.506410 0.000000 3.270100 3.165730 5.050566 5.191263 1.726354 1.692073 3.381932 2.817573 2.862865 0.000000 5.180892 5.069199 3.171481 3.258861 1.727233 3.386061 1.693413 2.915244 2.794847 2.935504 0.000000 3.164071 3.239360 3.239509 3.167489 3.455799 1.713417 1.711406 4.581292 4.971353 2.969012 2.970440 0.000000 6.739375 6.714963 6.826814 6.870319 2.677551 5.402227 5.486197 2.452523 1.478732 3.787554 3.905540 6.128358 0.000000 6.382017 7.078984 6.867101 6.151377 2.651848 5.360864 5.212265 1.496311 2.392159 3.932253 3.716429 5.904883 1.552522 0.000000 7.809919 7.608644 7.256445 7.467065 3.556738 6.372430 6.149243 3.377589 2.127511 4.789835 4.487947 6.975278 1.103413 2.196964 0.000000 6.705795 6.678838 7.574030 7.647999 3.223888 5.558356 6.165870 2.931201 2.145404 3.871990 4.704319 6.552299 1.106502 2.209243 1.803104 0.000000 6.569476 5.533219 5.359313 6.429939 2.415974 4.690039 4.585931 3.505589 1.017024 3.309064 3.171577 5.260792 2.194888 3.347653 2.497070 2.711160 0.000000 6.683537 7.705761 7.886986 6.915836 3.543013 5.982375 6.116142 2.083015 3.332984 4.554845 4.717920 6.658594 2.224921 1.099669 2.780533 2.443277 4.271025 0.000000 7.039641 7.723409 6.717581 5.881828 3.104189 5.920675 5.205742 2.119465 2.855751 4.636220 3.664788 6.174380 2.211087 1.104114 2.424138 3.102817 3.703400 1.815738 0.000000 0.2982828 0.2790697 0.1970290 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= 193 193 194 194 194 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 33713 LenC2= 5957 LenP2D= 16848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.62D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 189 192 193 194 194 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -3235.54065193793 -3234.78558609180 0.755065846132 -3235.88922061578 -1.103634523985 -3236.16416346719 -0.274942851413 -3236.20584631242 -0.041682845229 -3236.22112815099 -0.015281838563 -3236.22307040230 -0.001942251311 -3236.22408762922 -0.001017226927 -3236.22412138152 -0.000033752299 -3236.22412667466 -0.000005293140 -3236.22412973966 -0.000003064993 -3236.22420109684 -0.000071357187 -3236.22420082922 0.000000267618 -3236.22420156734 -0.000000738118 -3236.22420198905 -0.000000421707 -3236.22420206190 -0.000000072848 -3236.22420206323 -0.000000001330 -3236.22420206339 -0.000000000162 -3236.22420206344 -0.000000000048 -3236.22420206345 -0.000000000014 -3236.22420206 20 3.228011623956e+03 -1.164107825256e+04 3.193665665125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886317. IVT= 148368 IEndB= 148368 NGot= 402653184 MDV= 175201636 LenX= 175201636 LenY= 175158759 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.20005378e+00 4.06828981e-01 -2.75926671e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 17 17 15 15 15 8 7 7 7 7 6 6 1 1 1 1 1 -0.022280559 -0.052919133 0.062550004 -0.027919364 -0.036604417 -0.070613929 -0.031794909 0.049830225 -0.060764821 -0.022242199 0.037085850 0.072439801 -0.040086786 0.010009128 -0.026154135 0.046000950 0.080108144 0.006195871 0.048604128 -0.078811397 -0.010573638 0.002511526 -0.005758566 0.016557684 0.009591359 0.014219065 0.009372936 0.007978639 -0.010460622 -0.002350413 0.007917227 0.012285318 -0.002836556 -0.012347289 -0.000824422 0.001236232 0.018033994 -0.020852322 -0.017346616 0.025006857 0.001219685 0.020730320 -0.005758845 0.000199640 0.001390681 -0.001931018 0.008082725 0.005035782 -0.009176834 -0.009076968 0.002254119 0.004741581 0.003547244 -0.004345471 0.003151541 -0.001279176 -0.002777852 0.080108144 0.030206872 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3236.30580849826 -3236.30595171457 -0.000143216309 -3236.30594224273 0.000009471833 -3236.30595609268 -0.000013849946 -3236.30631940881 -0.000363316126 -3236.30631078194 0.000008626871 -3236.30632086564 -0.000010083708 -3236.30632066444 0.000000201199 -3236.30632095170 -0.000000287258 -3236.30632095428 -0.000000002579 -3236.30632095663 -0.000000002354 -3236.30632095676 -0.000000000126 -3236.30632095672 0.000000000040 -3236.30632095675 -0.000000000031 -3236.30632096 14 3.226313269408e+03 -1.145080502500e+04 3.099887087412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886317. IVT= 148368 IEndB= 148368 NGot= 402653184 MDV= 175201636 LenX= 175201636 LenY= 175158759 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.728413 -100.728242 -100.727980 -100.727732 -76.547814 -76.540971 -76.540827 -18.823980 -14.058838 -14.049702 -14.044326 -14.043791 -9.995670 -9.987355 -9.206433 -9.206320 -9.206041 -9.205751 -7.032810 -7.032616 -7.032371 -7.032119 -7.018447 -7.018359 -7.018356 -7.018283 -7.018071 -7.017980 -7.017767 -7.017687 -6.517170 -6.511305 -6.511118 -4.733884 -4.733118 -4.732865 -4.727773 -4.727594 -4.727443 -4.727269 -4.726945 -4.726751 -0.994900 -0.909091 -0.874105 -0.845705 -0.830111 -0.778088 -0.776075 -0.761626 -0.760956 -0.723637 -0.627852 -0.624210 -0.610497 -0.547669 -0.510657 -0.493535 -0.483486 -0.445769 -0.441228 -0.427081 -0.418947 -0.411474 -0.408570 -0.397718 -0.385594 -0.338535 -0.312826 -0.311308 -0.307204 -0.304361 -0.303135 -0.301153 -0.299836 -0.292271 -0.288664 -0.281006 -0.275970 -0.275294 -0.268033 -0.263967 -0.251426 -0.185734 -0.150759 -0.102634 -0.087369 -0.075094 -0.037389 -0.035161 -0.014712 0.007577 0.020099 0.047295 0.054669 0.070453 0.072716 0.085873 0.118471 0.125010 0.128154 0.174093 0.194876 0.226995 0.249852 0.261933 0.274284 0.289444 0.296951 0.314569 0.347119 0.366819 0.375632 0.382565 0.400322 0.403286 0.410016 0.417643 0.423490 0.449399 0.459000 0.484374 0.491253 0.509380 0.529436 0.549891 0.564240 0.569870 0.596537 0.603425 0.606847 0.616386 0.636497 0.652515 0.663172 0.677160 0.693990 0.695303 0.703879 0.705770 0.714271 0.731316 0.775460 0.782096 0.790191 0.798154 0.823951 0.824600 0.829202 0.836520 0.849414 0.882044 0.900412 0.930558 0.965174 1.005941 1.023323 1.060486 1.104133 1.124974 1.156848 1.266442 1.352105 1.594849 4.485771 4.553718 4.564019 4.601412 4.616220 4.627761 4.639552 4.656930 4.755115 5.811800 5.820679 5.841595 5.851267 5.853455 5.854906 5.858976 5.859413 5.870136 5.874516 5.905862 5.907275 6.119792 6.152613 6.177596 8.530100 8.557481 8.560456 8.561375 22.440256 22.540600 31.375510 31.396568 31.405883 31.456115 41.454985 166.461691 166.507869 166.534946 217.383018 217.413396 217.425268 217.426269 137.017088 137.017086 137.017089 137.017086 106.133658 106.133024 106.133029 29.117282 22.046926 22.045927 22.045724 22.045692 15.959074 15.959326 21.398962 21.398886 21.398904 21.398960 20.479073 20.479114 20.479086 20.479081 20.498853 20.498771 20.498844 20.498757 20.498773 20.498802 20.498855 20.498869 15.609243 15.607964 15.608023 14.674625 14.674738 14.676618 14.673280 14.673505 14.676108 14.675811 14.675046 14.675371 2.362932 2.015947 2.124433 2.208719 2.098472 2.780712 2.897760 3.200938 3.208447 1.786503 2.245670 2.562010 1.689465 1.800581 1.775888 1.932928 1.331570 1.804582 1.886751 1.870372 2.079754 2.084303 1.543115 1.317253 1.943877 2.152432 2.184537 2.224715 2.245062 2.195491 2.186868 2.232550 2.192899 2.295814 2.442196 2.342242 1.907590 1.938754 1.920539 2.043111 2.007921 3.346154 3.290754 2.713265 2.941210 2.650810 2.468974 2.236273 2.405354 1.994521 2.217043 2.547950 2.469869 1.424880 1.329808 1.574712 1.766859 1.550223 1.524010 1.759008 1.654395 1.275120 1.370645 1.963230 1.727849 2.447142 2.228604 2.519937 2.528489 2.516713 2.561396 2.231617 2.756952 2.288026 2.546149 2.530979 2.666503 2.524828 2.474029 2.652774 2.534529 2.705285 2.775881 2.735916 2.700253 2.761063 2.781582 2.641839 2.902610 3.190025 2.664327 2.671589 2.814415 3.105599 2.975089 2.806643 3.143417 3.079904 2.770758 2.976314 3.147659 3.127585 3.007789 3.041918 3.183954 3.126145 3.230527 2.979883 2.930231 2.866437 3.074226 2.915127 2.708112 2.793880 2.645431 3.418116 3.654613 2.736506 3.729652 3.903142 3.349495 5.124881 11.447012 11.484167 11.476493 11.463750 11.508799 11.513792 11.506712 11.525992 11.521329 16.564643 16.513452 16.557678 16.622826 16.543527 16.530987 16.641338 16.623145 16.513263 16.508532 16.549075 16.546495 25.217086 25.230446 25.401450 34.697847 34.706517 34.722910 34.722040 57.409320 57.379034 80.074606 80.072341 80.074615 80.075631 105.848187 431.329954 431.381030 431.415977 561.588873 561.622180 561.635739 561.636690 3.226313269408D+03 PT2790.600S 2018-03-30T06:12:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl P P P O N N N N C C H H H H H 0.002907 -0.002802 -0.005942 -0.000622 1.202809 0.543928 0.553759 -0.424697 -0.566633 -0.650500 -0.698417 -0.598391 -0.422258 -0.266426 0.248941 0.263049 0.341105 0.247766 0.232425 0.00000 -76.54097 -76.54083 -18.82398 -14.05884 -14.04970 -14.04433 -14.04379 -9.99567 -9.98735 -9.20643 -9.20632 -9.20604 -9.20575 -7.03281 -7.03262 -7.03237 -7.03212 -7.01845 -7.01836 -7.01836 -7.01828 -7.01807 -7.01798 -7.01777 -7.01769 -6.51717 -6.51130 -6.51112 -4.73388 -4.73312 -4.73286 -4.72777 -4.72759 -4.72744 -4.72727 -4.72695 -4.72675 -0.99490 -0.90909 -0.87410 -0.84570 -0.83011 -0.77809 -0.77607 -0.76163 -0.76096 -0.72364 -0.62785 -0.62421 -0.61050 -0.54767 -0.51066 -0.49353 -0.48349 -0.44577 -0.44123 -0.42708 -0.41895 -0.41147 -0.40857 -0.39772 -0.38559 -0.33854 -0.31283 -0.31131 -0.30720 -0.30436 -0.30313 -0.30115 -0.29984 -0.29227 -0.28866 -0.28101 -0.27597 -0.27529 -0.26803 -0.26397 -0.25143 -0.18573 -0.15076 -0.10263 -0.08737 -0.07509 -0.03739 -0.03516 -0.01471 0.00758 0.02010 0.04729 0.05467 0.07045 0.07272 0.08587 0.11847 0.12501 0.12815 0.17409 0.19488 0.22700 0.24985 0.26193 0.27428 0.28944 0.29695 0.31457 0.34712 0.36682 0.37563 0.38257 0.40032 0.40329 0.41002 0.41764 0.42349 0.44940 0.45900 0.48437 0.49125 0.50938 0.52944 0.54989 0.56424 0.56987 0.59654 0.60343 0.60685 0.61639 0.63650 0.65251 0.66317 0.67716 0.69399 0.69530 0.70388 0.70577 0.71427 0.73132 0.77546 0.78210 0.79019 0.79815 0.82395 0.82460 0.82920 0.83652 0.84941 0.88204 0.90041 0.93056 0.96517 1.00594 1.02332 1.06049 1.10413 1.12497 1.15685 1.26644 1.35210 1.59485 4.48577 4.55372 4.56402 4.60141 4.61622 4.62776 4.63955 4.65693 4.75512 5.81180 5.82068 5.84159 5.85127 5.85345 5.85491 5.85898 5.85941 5.87014 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10PX 10PY 10PZ 5 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 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 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 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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 0.74390 1.22393 0.97501 1.01193 1.09835 0.92104 1.80084 1.79257 1.79222 0.22777 0.22867 0.22880 0.89520 0.78512 0.77983 0.95252 0.81915 0.80143 0.74390 1.22393 0.97496 1.01200 1.09728 0.92155 1.79887 1.79913 1.78771 0.22798 0.22812 0.22925 0.86909 0.87061 0.72024 0.92117 0.93372 0.72752 0.74390 1.22393 0.97495 1.01201 1.09708 0.92178 1.79914 1.79393 1.79265 0.22795 0.22860 0.22880 0.87256 0.80236 0.78505 0.92559 0.84619 0.81163 0.74390 1.22393 0.97501 1.01194 1.09827 0.92114 1.80097 1.79812 1.78655 0.22776 0.22813 0.22936 0.89686 0.85822 0.70505 0.95522 0.91221 0.70682 0.74220 1.22740 0.95306 1.02873 1.02517 0.24949 1.83147 1.82967 1.82892 0.16490 0.16530 0.16602 0.58069 0.56888 0.54508 0.20317 0.28782 0.35086 0.74232 1.22721 0.95513 1.02706 1.01415 0.56184 1.83018 1.82957 1.82822 0.16526 0.16540 0.16547 0.56520 0.55071 0.53607 0.31462 0.35454 0.47101 0.74232 1.22721 0.95510 1.02710 1.01354 0.56250 1.83023 1.82945 1.82835 0.16524 0.16545 0.16540 0.56627 0.54927 0.53739 0.31358 0.34732 0.47813 1.13253 0.85922 0.95239 0.95255 0.96936 1.28145 1.12327 0.24675 0.47256 0.44692 1.15910 0.83138 0.80204 0.79255 0.91235 1.22000 0.98933 0.18457 0.50754 0.34233 1.16001 0.83018 0.87063 1.00193 0.87249 0.95630 1.03164 0.14305 0.34920 0.43150 1.16002 0.83018 0.87049 1.00365 0.87376 0.93988 1.04478 0.14973 0.34900 0.43591 1.16009 0.83011 0.88005 0.99840 0.98326 0.82257 1.03126 0.39136 0.09489 0.42220 1.17435 0.81430 0.73753 0.61081 0.80165 0.96630 0.85454 0.07320 0.20576 0.06625 1.17446 0.81417 0.75212 0.62119 0.70323 0.97171 0.89746 0.06420 0.18938 0.08249 0.51062 0.24294 0.51268 0.23460 0.48180 0.15129 0.51189 0.23893 0.51265 0.24133 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl P P P O N N N N C C H H H H H -0.078292 -0.087030 -0.088108 -0.079436 1.251186 0.696051 0.696163 -0.436986 -0.741185 -0.646939 -0.657391 -0.614191 -0.304701 -0.270405 0.246433 0.252721 0.366913 0.249177 0.246022 0.00000 3.04566238e+00 2.37198293e-01 -6.99171955e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7413 0.6029 -1.7771 7.9655 -118.7568 -145.5899 -132.6430 1.3941 -2.4663 -1.6396 13.5731 -13.2600 -0.3131 1.3941 -2.4663 -1.6396 378.0396 -6.5846 -26.1004 89.3830 1.3294 -8.1009 96.5499 4.4235 -0.0146 -0.0484 -3438.0413 -2919.3805 -1189.2988 6.3903 -12.0870 2.5585 -142.9106 -57.4004 -141.6461 -1108.8980 -787.1839 -676.7803 -52.3006 -9.7753 10.0568 0 -3236.306321 4.176E-9 1.055E-4 10.0912349,-9.8584578,-0.232777,1.0364758,-1.833611,-1.2190246 C01 [X(C2H5Cl4N4O1P3)] 3.0456624 0.2371983 -0.699172 @ -0.000048707 -0.000089690 0.000081791 0.000027440 0.000037683 0.000123888 -0.000100583 0.000163883 -0.000149375 0.000051768 -0.000041616 -0.000137036 -0.000062034 0.000013516 -0.000194404 0.000263453 -0.000088758 -0.000308943 -0.000000309 -0.000163919 0.000278262 0.000163816 -0.000032295 0.000116025 0.000042425 0.000002339 0.000081974 -0.000229300 0.000185363 0.000124306 -0.000001811 -0.000061837 -0.000014308 0.000022562 0.000091964 0.000085368 -0.000012561 -0.000014058 -0.000069909 -0.000134539 -0.000009510 0.000018758 0.000003209 0.000004062 0.000001010 0.000003927 -0.000003485 -0.000016829 -0.000015104 -0.000007441 0.000002611 0.000010536 0.000003962 -0.000021609 0.000015813 0.000009839 -0.000001580 330.7808830000001 AuxInfo=1/0/N:13,14,1,2,3,4,9,12,10,11,8,6,7,5/E:(3,4,5,6)(9,10)(12,13)/CRV:8.2,9.2,10.2,12.4,13.4,14.4/rA:19ClClClClP4P4P4ONN2N2N2CCHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s5s6;s5s7;s6s7;s9;s8s13;s13;s13;s9;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000284127 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C2H5Cl4N4OP3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.7808830000001 0 1 AuxInfo=1/0/N:13,14,1,2,3,4,9,12,10,11,8,6,7,5/E:(3,4,5,6)(9,10)(12,13)/CRV:8.2,9.2,10.2,12.4,13.4,14.4/rA:19ClClClClP4P4P4ONN2N2N2CCHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s5s6;s5s7;s6s7;s9;s8s13;s13;s13;s9;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7909.inp" -scrdir="/scratch/" chk=000284127-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 000284127 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 35 31 31 31 16 14 14 14 14 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 30.9737634 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 1 1 0 2 2 2 2 0 0 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 (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| 0.000322 0.000118 0.048565 0.013346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.177630e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1888.2983409673 206 440 206 83 83 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.7808830000001 AuxInfo=1/0/N:13,14,1,2,3,4,9,12,10,11,8,6,7,5/E:(3,4,5,6)(9,10)(12,13)/CRV:8.2,9.2,10.2,12.4,13.4,14.4/rA:19ClClClClP4P4P4ONN2N2N2CCHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s5s6;s5s7;s6s7;s9;s8s13;s13;s13;s9;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.392777 0.000000 6.388604 5.301695 0.000000 5.532039 6.392349 3.392241 0.000000 4.577383 4.642024 4.635298 4.583689 0.000000 2.232121 2.233597 4.526088 4.604215 2.961759 0.000000 4.596578 4.528713 2.234075 2.232197 2.962747 2.924989 0.000000 4.950726 5.949819 6.040051 5.078300 1.745291 4.041708 4.119401 0.000000 6.046676 5.559561 5.480014 5.984136 1.703566 4.360111 4.312227 2.506410 0.000000 3.270100 3.165730 5.050565 5.191263 1.726355 1.692073 3.381931 2.817573 2.862865 0.000000 5.180892 5.069199 3.171481 3.258861 1.727232 3.386061 1.693413 2.915244 2.794847 2.935504 0.000000 3.164072 3.239361 3.239509 3.167489 3.455800 1.713417 1.711406 4.581291 4.971353 2.969012 2.970440 0.000000 6.739374 6.714963 6.826814 6.870319 2.677550 5.402227 5.486197 2.452523 1.478731 3.787554 3.905540 6.128358 0.000000 6.382016 7.078984 6.867101 6.151377 2.651849 5.360864 5.212265 1.496311 2.392160 3.932254 3.716429 5.904883 1.552522 0.000000 7.809919 7.608644 7.256445 7.467065 3.556738 6.372430 6.149243 3.377589 2.127511 4.789836 4.487947 6.975279 1.103414 2.196964 0.000000 6.705795 6.678838 7.574029 7.647998 3.223888 5.558356 6.165870 2.931201 2.145403 3.871989 4.704318 6.552299 1.106501 2.209243 1.803104 0.000000 6.569476 5.533219 5.359313 6.429939 2.415973 4.690039 4.585931 3.505589 1.017024 3.309063 3.171577 5.260792 2.194888 3.347653 2.497071 2.711160 0.000000 6.683537 7.705761 7.886986 6.915835 3.543013 5.982375 6.116141 2.083016 3.332984 4.554845 4.717920 6.658594 2.224921 1.099668 2.780533 2.443278 4.271025 0.000000 7.039641 7.723409 6.717581 5.881828 3.104189 5.920675 5.205742 2.119465 2.855751 4.636220 3.664788 6.174380 2.211087 1.104114 2.424137 3.102817 3.703400 1.815737 0.000000 C2H5Cl4N4OP3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.7808830000001 AuxInfo=1/0/N:13,14,1,2,3,4,9,12,10,11,8,6,7,5/E:(3,4,5,6)(9,10)(12,13)/CRV:8.2,9.2,10.2,12.4,13.4,14.4/rA:19ClClClClP4P4P4ONN2N2N2CCHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s5s6;s5s7;s6s7;s9;s8s13;s13;s13;s9;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.2982828 0.2790697 0.1970291 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 33713 LenC2= 5957 LenP2D= 16848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.62D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 194 194 194 194 194 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -3235.63685363621 -3235.72248777560 -0.085634139386 -3235.51053563282 0.211952142777 -3234.21055143155 1.299984201271 -3234.21088591822 -0.000334486669 -3230.94032760764 3.270558310582 -3233.45782917566 -2.517501568023 -3218.56159040412 14.896238771547 -3235.87930439139 -17.317713987271 -3236.13746593901 -0.258161547625 -3236.27842471791 -0.140958778898 -3236.30296418099 -0.024539463086 -3236.30469114402 -0.001726963031 -3236.30603959368 -0.001348449659 -3236.30629389487 -0.000254301188 -3236.30632831314 -0.000034418268 -3236.30634222274 -0.000013909603 -3236.30634713588 -0.000004913136 -3236.30634826201 -0.000001126133 -3236.30634829927 -0.000000037260 -3236.30634831650 -0.000000017229 -3236.30634831668 -0.000000000180 -3236.30634831681 -0.000000000128 -3236.30634831689 -0.000000000083 -3236.30634832 24 3.226313490783e+03 -1.145080538704e+04 3.099887206972e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886645. IVT= 148696 IEndB= 148696 NGot= 939524096 MDV= 712072220 LenX= 712072220 LenY= 712029343 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= 21321 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231744102. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.70D-14 1.67D-09 XBig12= 5.81D+02 1.13D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.70D-14 1.67D-09 XBig12= 2.18D+02 2.48D+00. 57 vectors produced by pass 2 Test12= 1.70D-14 1.67D-09 XBig12= 3.38D+00 3.99D-01. 57 vectors produced by pass 3 Test12= 1.70D-14 1.67D-09 XBig12= 4.84D-03 1.29D-02. 56 vectors produced by pass 4 Test12= 1.70D-14 1.67D-09 XBig12= 5.54D-06 3.15D-04. 21 vectors produced by pass 5 Test12= 1.70D-14 1.67D-09 XBig12= 1.62D-09 3.76D-06. 3 vectors produced by pass 6 Test12= 1.70D-14 1.67D-09 XBig12= 2.14D-13 6.06D-08. 1 vectors produced by pass 7 Test12= 1.70D-14 1.67D-09 XBig12= 5.71D-17 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 309 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.466 0.598 197.798 0.008 -0.479 160.382 402.698 2.852 429.005 -8.084 -5.060 414.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT963.900S 2018-03-30T06:16:12.000+02:00 -100.72840 -100.72825 -100.72798 -100.72773 -76.54781 -76.54096 -76.54083 -18.82397 -14.05884 -14.04970 -14.04432 -14.04379 -9.99567 -9.98736 -9.20642 -9.20632 -9.20604 -9.20575 -7.03280 -7.03262 -7.03237 -7.03212 -7.01844 -7.01836 -7.01835 -7.01829 -7.01807 -7.01798 -7.01776 -7.01768 -6.51717 -6.51130 -6.51112 -4.73388 -4.73312 -4.73287 -4.72776 -4.72760 -4.72744 -4.72727 -4.72694 -4.72675 -0.99489 -0.90909 -0.87411 -0.84570 -0.83011 -0.77809 -0.77607 -0.76163 -0.76096 -0.72364 -0.62785 -0.62421 -0.61050 -0.54767 -0.51066 -0.49353 -0.48349 -0.44577 -0.44123 -0.42708 -0.41895 -0.41147 -0.40857 -0.39772 -0.38559 -0.33853 -0.31283 -0.31131 -0.30721 -0.30436 -0.30313 -0.30115 -0.29984 -0.29227 -0.28867 -0.28101 -0.27597 -0.27529 -0.26803 -0.26397 -0.25143 -0.18573 -0.15076 -0.10263 -0.08736 -0.07509 -0.03740 -0.03518 -0.01468 0.00758 0.02010 0.04730 0.05467 0.07044 0.07272 0.08586 0.11848 0.12501 0.12815 0.17409 0.19488 0.22699 0.24989 0.26194 0.27429 0.28947 0.29696 0.31458 0.34710 0.36682 0.37563 0.38254 0.40031 0.40327 0.41000 0.41766 0.42352 0.44940 0.45896 0.48437 0.49126 0.50938 0.52942 0.54991 0.56424 0.56988 0.59656 0.60344 0.60683 0.61634 0.63651 0.65251 0.66317 0.67719 0.69399 0.69530 0.70386 0.70572 0.71427 0.73124 0.77545 0.78207 0.79019 0.79817 0.82396 0.82460 0.82922 0.83651 0.84942 0.88208 0.90042 0.93054 0.96517 1.00595 1.02332 1.06048 1.10417 1.12497 1.15688 1.26649 1.35209 1.59486 4.48576 4.55374 4.56400 4.60140 4.61621 4.62779 4.63956 4.65691 4.75513 5.81177 5.82064 5.84159 5.85127 5.85347 5.85489 5.85898 5.85944 5.87012 5.87451 5.90585 5.90727 6.11980 6.15261 6.17760 8.53010 8.55749 8.56045 8.56139 22.44026 22.54060 31.37551 31.39657 31.40588 31.45612 41.45500 166.46170 166.50787 166.53495 217.38302 217.41340 217.42527 217.42627 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl P P P O N N N N C C H H H H H -0.078271 -0.087040 -0.088151 -0.079457 1.251226 0.695914 0.696467 -0.436985 -0.741117 -0.647043 -0.657415 -0.614269 -0.304687 -0.270489 0.246467 0.252718 0.366910 0.249174 0.246047 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 P P P O N N N N C C -0.078271 -0.087040 -0.088151 -0.079457 1.251226 0.695914 0.696467 -0.436985 -0.374207 -0.647043 -0.657415 -0.614269 0.194499 0.224732 0.00000 3.01482167e+00 5.84638528e-02 -8.54577404e-01 2.04465596e+02 5.98032635e-01 1.97797792e+02 8.00105174e-03 -4.78883064e-01 1.60381809e+02 -0.0017 -0.0011 0.0016 2.9597 3.6858 6.9743 30.6523 40.6963 43.5048 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 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