Gaussian 09 GINC-KIMIK2080 CBGUSER 000103540 EM64L-G09RevD.01 29-Jul-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 190.5578031999999 0 1 AuxInfo=1/0/N:6,5,9,10,11,12,8,7,13,4,1,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:25ClFOCCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s1s6;s7;s7;s9;s10;s2s11s12;s4;s5;s5;s6;s6;s8;s8;s9;s10;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12463.inp" -scrdir="/scratch/" chk=000103540.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 000103540 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 19 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 8 13 4 23 5 7 14 6 15 16 8 17 18 9 10 19 20 11 21 12 22 13 24 13 25 1.7788 1.3393 1.4289 0.9724 1.5374 1.511 1.097 1.5328 1.0967 1.0976 1.5259 1.095 1.0965 1.3848 1.3851 1.0941 1.0942 1.3948 1.0859 1.3949 1.0861 1.3949 1.0861 1.395 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 5 5 7 4 4 4 6 6 15 5 5 5 8 8 17 4 4 9 1 1 1 6 6 19 7 7 11 7 7 12 9 9 13 10 10 13 2 2 11 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 5 7 14 7 14 14 6 15 16 15 16 16 8 17 18 17 18 18 9 10 10 6 19 20 19 20 20 11 21 21 12 22 22 13 24 24 13 25 25 11 12 12 107.552 108.8798 107.9592 106.4627 113.8949 109.9893 109.369 112.9773 108.4453 109.0477 110.9359 109.5421 105.6125 113.1532 110.4803 109.4871 107.5694 108.7698 107.1849 119.3003 119.2725 121.4272 111.9879 107.682 107.6203 110.3735 110.7758 108.2552 119.2861 122.2209 118.4856 119.2898 121.351 119.3583 120.0145 120.0321 119.953 119.995 120.0241 119.9808 120.0049 120.0078 119.9873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 3 3 3 7 7 7 14 14 14 3 3 5 5 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 4 4 10 10 4 4 9 9 7 7 21 21 7 7 22 22 9 9 24 24 10 10 25 25 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 7 14 6 15 16 6 15 16 6 15 16 9 10 9 10 9 10 8 17 18 8 17 18 8 17 18 1 19 20 1 19 20 1 19 20 11 21 11 21 12 22 12 22 13 24 13 24 13 25 13 25 2 12 2 12 2 11 2 11 -58.6367 177.2476 59.9041 178.2722 -58.3226 56.2152 -61.2017 62.2034 176.7413 61.9702 -174.6247 -60.0868 31.0478 -148.9535 -89.9929 90.0058 146.498 -33.5033 -179.1419 60.1827 -57.639 58.8408 -61.8345 -179.6563 -57.3628 -178.0381 64.1401 -59.0601 -179.0185 61.095 63.2536 -56.7047 -176.5912 179.0342 59.0758 -60.8107 179.9977 1.008 -0.001 -178.9907 -179.9904 0.3464 0.0083 -179.655 -0.0066 -179.7888 179.0209 -0.7612 -0.0079 -179.924 179.6622 -0.254 179.9672 0.007 -0.2505 179.7893 -179.9599 0.0003 -0.0437 179.9165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28274 LenC2= 5204 LenP2D= 17566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.51D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00305 0.00345 0.00422 0.00763 0.01623 0.02155 0.02157 0.02161 0.02168 0.02190 0.02230 0.02238 0.02292 0.03432 0.03453 0.04679 0.04799 0.04904 0.05083 0.05593 0.06212 0.08251 0.08428 0.08574 0.12311 0.12402 0.14984 0.15925 0.15985 0.15999 0.16006 0.16052 0.16766 0.18522 0.19313 0.20212 0.21816 0.22041 0.22091 0.22613 0.23169 0.24988 0.25107 0.25185 0.28892 0.29283 0.30381 0.32984 0.34026 0.34067 0.34101 0.34180 0.34284 0.34375 0.34640 0.35253 0.35272 0.35334 0.35607 0.42454 0.42523 0.42961 0.46439 0.46807 0.47912 0.50600 0.52678 0.54453 RFO step: Lambda=-1.00447275D-07. 1 2 3 0.00100656 0.00000148 0.00000000 0.00000144 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 3.58881 2.66645 2.79313 1.87324 2.93372 2.87489 2.10370 2.91576 2.08904 2.10137 2.88717 2.08835 2.10276 2.67925 2.67478 2.07938 2.08152 2.66624 2.06730 2.67165 2.07218 2.65745 2.06711 2.65376 2.06690 1.89855 1.91729 1.85909 1.91589 1.97312 1.89438 1.90362 1.98075 1.89935 1.89285 1.91536 1.90194 1.87031 1.98930 1.92238 1.91282 1.91355 1.86033 1.86016 2.09481 2.10768 2.08043 1.94093 1.82560 1.82825 1.96181 1.96904 1.92838 2.10808 2.07800 2.09667 2.11175 2.09200 2.07937 2.06331 2.12560 2.09426 2.05908 2.12753 2.09654 2.07013 2.06937 2.14365 -0.88248 -3.02524 1.19929 3.11509 -1.03010 0.99894 -1.09419 1.04380 3.07284 1.02019 -3.12500 -1.09596 0.75501 -2.41137 -1.35231 1.76449 2.82173 -0.34465 -3.00872 1.11537 -0.92579 1.14536 -1.01374 -3.05491 -0.89767 -3.05677 1.18526 -1.09756 -3.13781 0.95072 1.06630 -0.97394 3.11459 3.07321 1.03297 -1.16169 3.11086 -0.06253 -0.00633 3.10346 -3.10569 0.04809 0.01132 -3.11809 -0.00360 3.13367 -3.11305 0.02423 -0.00611 -3.13775 3.12339 -0.00826 -3.14137 0.00910 0.00447 -3.12825 -3.13702 -0.00430 -0.00519 3.12753 -0.00007 0.00013 0.00005 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00000 0.00001 0.00002 0.00005 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00049 -0.00012 0.00003 0.00011 0.00005 0.00000 0.00009 -0.00001 0.00003 0.00008 0.00004 0.00001 0.00009 0.00010 0.00015 0.00004 0.00005 0.00000 0.00004 -0.00002 0.00007 0.00005 0.00002 0.00006 0.00001 -0.00009 0.00001 -0.00012 0.00004 0.00004 -0.00002 0.00005 0.00000 0.00011 -0.00007 -0.00008 -0.00002 0.00006 -0.00003 -0.00002 0.00011 0.00013 -0.00026 0.00008 0.00017 0.00004 -0.00021 0.00019 0.00020 0.00018 -0.00018 -0.00028 -0.00005 0.00011 -0.00018 0.00007 0.00013 -0.00006 -0.00008 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00006 0.00202 0.00204 0.00203 -0.00054 -0.00056 -0.00047 -0.00066 -0.00067 -0.00058 -0.00058 -0.00060 -0.00051 -0.00006 -0.00016 -0.00002 -0.00012 -0.00006 -0.00016 0.00017 0.00003 -0.00012 0.00008 -0.00005 -0.00020 0.00006 -0.00007 -0.00022 0.00037 0.00011 0.00055 0.00042 0.00016 0.00060 0.00044 0.00018 0.00062 -0.00017 -0.00027 -0.00008 -0.00018 0.00016 0.00038 0.00007 0.00029 0.00006 0.00003 0.00017 0.00014 -0.00004 0.00012 -0.00026 -0.00010 -0.00008 -0.00004 -0.00004 0.00000 0.00007 0.00003 -0.00009 -0.00013 -0.00010 0.00020 0.00013 -0.00002 -0.00004 -0.00011 -0.00007 -0.00002 -0.00002 -0.00001 0.00016 0.00001 -0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00006 0.00001 -0.00004 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 0.00014 0.00024 -0.00005 -0.00013 -0.00008 -0.00011 -0.00006 0.00001 -0.00003 -0.00003 0.00005 0.00007 0.00005 -0.00004 -0.00007 0.00005 0.00005 -0.00005 0.00003 -0.00009 0.00005 0.00008 -0.00005 0.00006 -0.00003 -0.00001 -0.00004 -0.00001 -0.00009 0.00010 -0.00004 -0.00002 0.00005 -0.00005 0.00002 0.00004 -0.00005 0.00003 0.00002 -0.00006 -0.00004 0.00010 0.00235 0.00227 0.00230 0.00034 0.00026 0.00033 0.00066 0.00058 0.00065 0.00037 0.00030 0.00037 -0.00043 -0.00061 -0.00069 -0.00087 -0.00042 -0.00060 -0.00005 -0.00013 0.00000 0.00001 -0.00007 0.00005 -0.00009 -0.00017 -0.00005 -0.00031 -0.00029 -0.00019 -0.00028 -0.00025 -0.00016 -0.00028 -0.00026 -0.00016 -0.00017 -0.00026 0.00001 -0.00008 0.00019 0.00009 0.00001 -0.00009 -0.00013 -0.00001 -0.00003 0.00009 0.00009 -0.00014 0.00019 -0.00004 0.00023 0.00023 0.00011 0.00012 -0.00021 -0.00022 0.00001 0.00001 -0.00059 0.00008 0.00016 0.00009 0.00001 -0.00011 0.00003 -0.00003 0.00001 0.00007 0.00021 0.00002 0.00005 0.00009 0.00015 0.00003 0.00004 -0.00006 0.00005 -0.00006 0.00007 0.00000 0.00001 0.00006 0.00000 -0.00008 0.00015 0.00012 -0.00002 -0.00009 -0.00010 -0.00007 -0.00007 0.00011 -0.00010 -0.00010 0.00003 0.00013 0.00002 -0.00006 0.00003 0.00019 -0.00022 0.00003 0.00020 -0.00005 -0.00016 0.00027 0.00015 0.00024 -0.00021 -0.00029 -0.00009 0.00010 -0.00027 0.00017 0.00010 -0.00007 -0.00003 -0.00003 0.00001 0.00001 -0.00005 0.00003 0.00002 -0.00002 -0.00001 0.00004 0.00438 0.00432 0.00434 -0.00021 -0.00030 -0.00013 0.00000 -0.00009 0.00007 -0.00021 -0.00031 -0.00014 -0.00050 -0.00077 -0.00072 -0.00099 -0.00049 -0.00076 0.00012 -0.00010 -0.00012 0.00009 -0.00012 -0.00015 -0.00003 -0.00024 -0.00027 0.00006 -0.00018 0.00035 0.00015 -0.00009 0.00044 0.00016 -0.00008 0.00045 -0.00034 -0.00053 -0.00007 -0.00026 0.00034 0.00047 0.00007 0.00020 -0.00006 0.00002 0.00014 0.00023 0.00005 -0.00001 -0.00007 -0.00014 0.00015 0.00020 0.00007 0.00011 -0.00014 -0.00019 -0.00008 -0.00013 3.58822 2.66654 2.79329 1.87334 2.93372 2.87479 2.10373 2.91574 2.08905 2.10144 2.88737 2.08837 2.10281 2.67934 2.67493 2.07941 2.08156 2.66618 2.06735 2.67158 2.07225 2.65745 2.06712 2.65382 2.06690 1.89847 1.91745 1.85921 1.91587 1.97303 1.89428 1.90355 1.98069 1.89946 1.89276 1.91526 1.90197 1.87044 1.98932 1.92233 1.91285 1.91373 1.86011 1.86019 2.09501 2.10763 2.08028 1.94120 1.82576 1.82848 1.96160 1.96875 1.92829 2.10818 2.07772 2.09684 2.11185 2.09193 2.07934 2.06329 2.12561 2.09428 2.05903 2.12756 2.09656 2.07011 2.06936 2.14368 -0.87810 -3.02093 1.20363 3.11488 -1.03040 0.99880 -1.09419 1.04371 3.07292 1.01998 -3.12530 -1.09610 0.75451 -2.41215 -1.35303 1.76350 2.82124 -0.34542 -3.00860 1.11527 -0.92591 1.14545 -1.01386 -3.05505 -0.89769 -3.05701 1.18499 -1.09750 -3.13799 0.95108 1.06645 -0.97403 3.11503 3.07337 1.03289 -1.16123 3.11052 -0.06307 -0.00639 3.10320 -3.10534 0.04855 0.01139 -3.11790 -0.00366 3.13369 -3.11290 0.02445 -0.00607 -3.13777 3.12331 -0.00839 -3.14122 0.00930 0.00453 -3.12814 -3.13716 -0.00449 -0.00527 3.12740 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000019 0.005992 0.001007 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.281146e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 8 13 4 23 5 7 14 6 15 16 8 17 18 9 10 19 20 11 21 12 22 13 24 13 25 1.8991 1.411 1.4781 0.9913 1.5525 1.5213 1.1132 1.543 1.1055 1.112 1.5278 1.1051 1.1127 1.4178 1.4154 1.1004 1.1015 1.4109 1.094 1.4138 1.0966 1.4063 1.0939 1.4043 1.0938 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 3 5 5 7 4 4 4 6 6 15 5 5 5 8 8 17 4 4 9 1 1 1 6 6 19 7 7 11 7 7 12 9 9 13 10 10 13 2 2 11 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 5 7 14 7 14 14 6 15 16 15 16 16 8 17 18 17 18 18 9 10 10 6 19 20 19 20 20 11 21 21 12 22 22 13 24 24 13 25 25 11 12 12 108.7786 109.8528 106.5178 109.7722 113.0512 108.54 109.0694 113.4887 108.8246 108.4525 109.7421 108.9733 107.1606 113.9787 110.1445 109.5965 109.6381 106.589 106.5791 120.0236 120.7613 119.2001 111.207 104.5993 104.7509 112.4037 112.8178 110.4879 120.7842 119.0604 120.1303 120.9945 119.8629 119.139 118.2191 121.788 119.9924 117.9764 121.8984 120.1227 118.6098 118.5664 122.8219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 23 23 23 3 3 3 7 7 7 14 14 14 3 3 5 5 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 4 4 10 10 4 4 9 9 7 7 21 21 7 7 22 22 9 9 24 24 10 10 25 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 7 14 6 15 16 6 15 16 6 15 16 9 10 9 10 9 10 8 17 18 8 17 18 8 17 18 1 19 20 1 19 20 1 19 20 11 21 11 21 12 22 12 22 13 24 13 24 13 25 13 25 2 12 2 12 2 11 2 -50.5623 -173.3337 68.7145 178.4815 -59.0205 57.2349 -62.6924 59.8056 176.0609 58.4528 -179.0492 -62.7938 43.2589 -138.1614 -77.4817 101.098 161.6731 -19.7472 -172.3869 63.9059 -53.0441 65.624 -58.0831 -175.0332 -51.4326 -175.1398 67.9101 -62.8857 -179.7833 54.4723 61.0948 -55.8028 178.4528 176.0822 59.1846 -66.5598 178.2393 -3.583 -0.3626 177.8152 -177.9427 2.7551 0.6486 -178.6536 -0.2061 179.5463 -178.3644 1.388 -0.3503 -179.7801 178.9568 -0.473 -179.987 0.5215 0.2559 -179.2355 -179.7379 -0.2462 -0.2976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.5578031999999 AuxInfo=1/0/N:6,5,9,10,11,12,8,7,13,4,1,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:25ClFOCCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s1s6;s7;s7;s9;s10;s2s11s12;s4;s5;s5;s6;s6;s8;s8;s9;s10;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.571498 0.000000 5.369464 6.211526 0.000000 4.597436 5.620261 1.428928 0.000000 3.182157 6.399372 2.413953 1.537405 0.000000 2.743177 6.393570 3.792607 2.559843 1.532773 0.000000 4.965507 4.109263 2.378324 1.510998 2.555123 3.093865 0.000000 1.778802 7.539917 4.966378 3.925784 2.552841 1.525900 4.510343 0.000000 5.362768 3.638123 2.721505 2.499774 3.367205 4.105372 1.384816 5.340132 0.000000 5.439979 3.638189 3.610108 2.499700 3.367184 3.298409 1.385146 4.740639 2.415920 0.000000 6.160440 2.368081 4.084973 3.781442 4.596259 5.057957 2.398540 6.245871 1.394825 2.789574 0.000000 6.227777 2.368237 4.723895 3.781578 4.596363 4.428197 2.398958 5.741761 2.789865 1.394927 2.415997 0.000000 6.554789 1.339272 4.913558 4.280989 5.101149 5.192529 2.769991 6.421711 2.416147 2.416117 1.394897 1.395035 0.000000 5.250536 6.072759 2.033141 1.096991 2.172569 2.826785 2.141486 4.236882 3.336043 2.637952 4.493774 4.003140 4.758605 0.000000 2.761307 6.310108 2.634462 2.152501 1.096685 2.180232 2.807596 2.811424 3.171490 3.808606 4.359032 4.842448 5.069322 3.063577 0.000000 3.515777 7.452153 2.627646 2.160973 1.097615 2.163255 3.483581 2.778933 4.275823 4.308888 5.578259 5.603765 6.138326 2.495624 1.747971 0.000000 2.936552 5.482919 4.128153 2.818221 2.173258 1.095045 2.771336 2.129852 3.690951 2.717442 4.395785 3.617265 4.365229 3.197714 2.536810 3.075002 0.000000 3.701091 6.747595 4.082156 2.783730 2.161694 1.096462 3.420232 2.146459 4.645747 3.351888 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74381 1.22407 0.97355 1.01229 1.08034 0.92060 1.80291 1.80192 1.78400 0.22749 0.22760 0.22862 0.92341 0.91056 0.68787 0.97511 0.94921 0.54170 1.13092 0.86137 1.02388 0.90572 1.19581 1.32879 1.42190 0.36615 0.44932 0.48735 1.13228 0.85949 0.94110 0.91595 1.15327 1.05567 1.25736 0.36792 0.29424 0.46775 1.17436 0.81399 0.74039 0.61126 0.91229 0.77924 0.88975 0.10431 0.06271 0.14814 1.17427 0.81416 0.72818 0.60901 0.87916 0.87443 0.92482 0.10651 0.10108 0.18961 1.17425 0.81425 0.72520 0.59133 0.89186 0.88631 0.90380 0.10037 0.09063 0.18005 1.17430 0.81393 0.75709 0.36217 0.87329 0.84427 0.91279 -0.06986 0.05203 -0.21826 1.17432 0.81413 0.72628 0.78598 0.94322 0.95503 0.75000 0.18280 0.25179 0.06893 1.17434 0.81400 0.75299 0.53792 0.87857 0.83559 0.92411 0.08888 0.18085 0.16181 1.17433 0.81403 0.75144 0.52306 0.88626 0.83745 0.92169 0.14184 0.17171 0.18468 1.17432 0.81410 0.74996 0.53197 0.89941 0.83390 0.91490 0.13129 0.16618 0.16141 1.17431 0.81412 0.74909 0.53053 0.89049 0.85534 0.90492 0.11948 0.23004 0.13252 1.17441 0.81401 0.78166 0.26584 0.74348 0.82889 0.96046 0.06249 0.10418 -0.04393 0.52502 0.27120 0.51187 0.23503 0.51852 0.29533 0.51565 0.22444 0.51638 0.28208 0.51536 0.21190 0.51496 0.22787 0.51447 0.20702 0.52063 0.23198 0.49909 0.16048 0.51518 0.23164 0.51543 0.23186 -3.0032 1.0667 -2.9029 4.3109 -86.8129 -86.0466 -79.0180 -5.4842 8.4363 3.7921 -2.8537 -2.0875 4.9412 -5.4842 8.4363 3.7921 65.9245 41.4357 -22.0403 15.9865 42.8764 -32.7279 47.0862 11.2019 -19.5039 -3.5680 -3325.9815 -918.3867 -475.7681 -149.3770 184.2882 -212.9298 40.0288 97.6137 45.9271 -690.5140 -607.9197 -240.6497 69.7337 46.4053 -56.4820 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.5578031999999 AuxInfo=1/0/N:6,5,9,10,11,12,8,7,13,4,1,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:25ClFOCCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s1s6;s7;s7;s9;s10;s2s11s12;s4;s5;s5;s6;s6;s8;s8;s9;s10;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.778321 0.000000 5.573788 6.328297 0.000000 4.761951 5.733476 1.478059 0.000000 3.305019 6.473855 2.480586 1.552456 0.000000 2.835502 6.474412 3.872216 2.588488 1.542956 0.000000 5.158001 4.212598 2.403688 1.521327 2.564000 3.127190 0.000000 1.899117 7.681954 5.050903 3.957159 2.575074 1.527823 4.580593 0.000000 5.367445 3.703709 2.830001 2.546184 3.293173 4.015168 1.417797 5.282227 0.000000 5.830360 3.702579 3.627743 2.553546 3.511305 3.521459 1.415434 5.005496 2.443702 0.000000 6.184700 2.422574 4.190061 3.848684 4.557763 5.000404 2.459357 6.225624 1.410911 2.830551 0.000000 6.592531 2.420355 4.775215 3.857443 4.721006 4.609474 2.462352 5.989319 2.835303 1.413775 2.467891 0.000000 6.721946 1.411026 4.961778 4.322493 5.110598 5.214643 2.801573 6.504627 2.417558 2.415277 1.406260 1.404310 0.000000 5.365114 6.197662 2.130062 1.113230 2.179093 2.812664 2.158784 4.194156 3.434690 2.642766 4.605964 4.048473 4.811701 0.000000 2.900387 6.337367 2.709894 2.177093 1.105474 2.180621 2.802739 2.875787 3.030759 3.939625 4.252016 4.948455 5.038347 3.088530 0.000000 3.591821 7.546014 2.692353 2.177037 1.111999 2.175531 3.502717 2.757140 4.240584 4.444932 5.571024 5.731630 6.166252 2.511768 1.784382 0.000000 3.020765 5.562609 4.223475 2.875322 2.185505 1.105107 2.833505 2.165727 3.582946 3.007827 4.316386 3.846576 4.393928 3.221672 2.508705 3.094843 0.000000 3.801693 6.794622 4.148247 2.785195 2.184162 1.112734 3.412711 2.131471 4.567294 3.493691 5.528092 4.671927 5.535638 2.549873 3.097896 2.561940 1.777974 0.000000 2.422993 7.929466 5.993798 4.777340 3.538021 2.196933 5.225472 1.100361 5.974799 5.393256 6.763809 6.249070 6.855303 4.892137 3.872581 3.785463 2.510764 2.488052 0.000000 2.425938 8.601469 5.164884 4.250202 2.832268 2.202902 5.168696 1.101491 5.923486 5.699017 7.002661 6.811644 7.361290 4.381867 3.226919 2.558011 3.104662 2.543956 1.809012 0.000000 5.261918 4.594105 2.546547 2.735206 3.278413 4.303605 2.171100 5.410668 1.093968 3.430796 2.176466 3.928901 3.415416 3.771086 2.764213 4.066539 4.060913 4.982130 6.236537 5.928239 0.000000 6.070901 4.586329 3.969082 2.763136 3.666624 3.455279 2.179803 4.921832 3.439226 1.096551 3.926975 2.170470 3.409474 2.405005 4.350750 4.447316 3.123081 3.082270 5.209070 5.526831 4.337609 0.000000 5.589731 7.296695 0.991277 2.027461 2.583536 4.040622 3.270920 5.021612 3.751049 4.444993 5.136820 5.672642 5.919666 2.447371 2.881183 2.364738 4.615183 4.273899 6.021313 4.922523 3.354579 4.636359 0.000000 6.669100 2.644829 4.870624 4.738382 5.342032 5.860728 3.460088 6.970985 2.193906 3.924121 1.093868 3.448660 2.170720 5.579671 4.856695 6.320602 5.172818 6.488686 7.530430 7.747875 2.536428 5.020448 5.785211 0.000000 7.322505 2.644248 5.737507 4.749059 5.583899 5.266177 3.462593 6.595912 3.928788 2.197558 3.449786 1.093755 2.170266 4.757717 5.901630 6.566143 4.473431 5.171321 6.702564 7.441083 5.022345 2.525857 6.604406 4.335978 0.000000 0.9411738 0.3266542 0.2854096 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= 158 159 159 159 159 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 5671 NPrTT= 28274 LenC2= 5177 LenP2D= 17395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.98D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1022.35090064544 -1022.40054562959 -0.049644984152 -1022.55475929182 -0.154213662232 -1022.56474743592 -0.009988144099 -1022.58178383197 -0.017036396047 -1022.58262190387 -0.000838071901 -1022.58264467050 -0.000022766631 -1022.58265349936 -0.000008828862 -1022.58255615325 0.000097346111 -1022.58255642004 -0.000000266795 -1022.58255641157 0.000000008474 -1022.58255650993 -0.000000098365 -1022.58255651693 -0.000000006992 -1022.58255651702 -0.000000000089 -1022.58255651707 -0.000000000049 -1022.58255651707 -0.000000000008 -1022.58255652 16 1.019435332911e+03 -4.137684983406e+03 1.231422130249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18155758e+00 4.19662774e-01 -1.14208402e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 9 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000495367 -0.011603870 0.039165974 0.043841052 -0.026193923 0.006268038 0.014355771 0.017685968 0.019641595 -0.002947504 -0.008072209 -0.007068320 0.003582836 -0.005932382 -0.002890076 -0.002548931 -0.001696376 0.008534109 -0.029287315 0.018871048 -0.004478543 -0.002387367 0.009744182 -0.037355013 0.008590370 -0.002448901 0.015683277 0.007257363 -0.007632182 -0.007446463 0.009541375 -0.000700075 0.012779020 0.007512844 -0.011630245 -0.012107492 -0.038766522 0.023303719 -0.005853691 -0.001755951 -0.005855055 -0.013464787 0.002322762 -0.002975221 0.005201201 -0.007197786 0.005545907 -0.003226485 0.006925855 -0.002125734 0.000379383 -0.001939868 0.000337716 -0.008558356 -0.000593672 -0.004871490 -0.002032794 -0.005258423 0.003163116 -0.000022397 -0.004121591 0.005490435 -0.000308627 -0.003024541 0.000790659 -0.005302532 -0.012008117 0.011582730 0.001247076 0.004525585 -0.000588874 0.004879136 0.003877145 -0.004188943 -0.003663232 0.043841052 0.012849387 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1022.59869734254 -1022.59872467845 -0.000027335911 -1022.59872466755 0.000000010896 -1022.59872489298 -0.000000225427 -1022.59872491658 -0.000000023597 -1022.59872491898 -0.000000002405 -1022.59872491919 -0.000000000206 -1022.59872491920 -0.000000000012 -1022.59872491920 0.000000000000 -1022.59872492 9 1.018504779678e+03 -4.101514734309e+03 1.213935648552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.685948 -24.271047 -18.767717 -9.990634 -9.967448 -9.963355 -9.922232 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-0.24472 -0.17536 0.27504 -0.35211 -1.07811 0.17478 0.49488 0.89504 0.03181 -0.19455 -0.09599 -0.09942 -0.24522 1.73046 -0.42361 0.35398 -1.69692 1.14519 -1.92847 0.32487 1.13130 -0.82155 -2.04463 -0.65325 -1.74323 2.30377 -0.40089 -0.06811 0.00562 0.01512 -0.01111 -0.02734 -0.07203 0.04686 -0.05611 -0.14148 0.04721 0.01462 -0.02364 -0.01933 0.02793 0.07962 0.03392 -0.02667 -0.00532 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22405 0.97388 1.01255 1.07976 0.93028 1.80266 1.80172 1.78308 0.22787 0.22802 0.22932 0.91600 0.90335 0.66802 0.99332 0.97235 0.58919 1.13099 0.86133 1.02551 0.91682 1.18020 1.31893 1.41733 0.39353 0.46627 0.49660 1.13238 0.85942 0.94547 0.93130 1.11625 1.04341 1.27053 0.35441 0.31466 0.48513 1.17444 0.81399 0.73820 0.63469 0.90079 0.74768 0.89600 0.10069 0.05440 0.17224 1.17431 0.81419 0.72692 0.62581 0.87483 0.86462 0.91925 0.10976 0.09667 0.18764 1.17428 0.81427 0.72568 0.60100 0.88460 0.88392 0.89803 0.09208 0.09393 0.17434 1.17437 0.81398 0.75582 0.39288 0.86369 0.82416 0.90696 -0.06493 0.08222 -0.26723 1.17448 0.81409 0.73142 0.79153 0.93301 0.95114 0.69054 0.16704 0.23944 0.09977 1.17439 0.81403 0.75371 0.55396 0.86888 0.81620 0.92419 0.11009 0.18537 0.13319 1.17439 0.81406 0.75157 0.55156 0.86935 0.81614 0.92659 0.14959 0.18728 0.17688 1.17435 0.81413 0.75018 0.54770 0.88501 0.82245 0.92334 0.12499 0.17900 0.14308 1.17434 0.81415 0.74992 0.54019 0.88248 0.84006 0.90917 0.13508 0.22034 0.10352 1.17455 0.81399 0.78219 0.32906 0.71808 0.80431 0.95783 0.06445 0.12235 -0.08390 0.51698 0.28726 0.50896 0.24102 0.51260 0.30681 0.50978 0.23249 0.50875 0.29480 0.51153 0.21895 0.51090 0.23351 0.51158 0.22159 0.51558 0.24981 0.48988 0.17464 0.50960 0.23629 0.50987 0.23564 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl F O C C C C C C C C C C H H H H H H H H H H H H -0.079235 -0.207517 -0.452956 -0.233141 -0.394004 -0.342142 0.518075 -0.592465 -0.333986 -0.417406 -0.364220 -0.369267 0.317081 0.195765 0.250024 0.180589 0.257732 0.196448 0.269521 0.255584 0.266822 0.234612 0.335486 0.254105 0.254493 0.00000 -1.27805948e+00 4.17930742e-01 -1.19867674e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2485 1.0623 -3.0467 4.5786 -88.6926 -88.2200 -78.5770 -5.8173 8.7947 4.9740 -3.5293 -3.0568 6.5862 -5.8173 8.7947 4.9740 62.4066 36.4294 -26.6112 14.1062 46.3704 -43.0983 52.3128 12.1192 -17.9420 -6.6858 -3512.1726 -938.3082 -527.0310 -150.1157 244.5097 -210.7910 83.9138 143.0326 77.0772 -719.8929 -645.8917 -255.3489 93.0513 61.9894 -64.0571 0 -1022.5987249 3.802E-9 3.907E-5 -2.6239839,-2.2726773,4.8966613,-4.3250014,6.5386532,3.6980693 C01 [X(C10H12Cl1F1O1)] -1.2780595 0.4179307 -1.1986767 @ -0.000003960 0.000012210 -0.000065881 0.000106359 -0.000066235 0.000023947 0.000039950 0.000063184 -0.000020011 0.000009970 -0.000055917 -0.000022896 -0.000007065 -0.000024846 -0.000003096 0.000038410 0.000023152 0.000001849 -0.000090892 0.000073094 0.000036102 -0.000036117 -0.000041543 0.000104722 0.000079390 -0.000051055 0.000026176 0.000042505 -0.000056571 0.000004080 0.000009026 0.000001224 -0.000004084 -0.000003185 -0.000003381 -0.000035470 -0.000148456 0.000093762 0.000001777 0.000016727 -0.000002351 -0.000005492 0.000003441 -0.000009205 -0.000004524 -0.000003614 0.000012217 -0.000013978 0.000007705 0.000004092 0.000001899 -0.000008507 -0.000008451 -0.000011432 0.000004415 -0.000000522 -0.000004522 0.000004274 0.000010161 -0.000010228 -0.000022702 0.000028245 -0.000018768 -0.000001194 0.000006325 -0.000014944 -0.000035526 -0.000011812 0.000026864 -0.000001505 0.000005380 0.000000842 0.000000549 -0.000001157 0.000007069 190.5578031999999 AuxInfo=1/0/N:6,5,9,10,11,12,8,7,13,4,1,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:25ClFOCCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s1s6;s7;s7;s9;s10;s2s11s12;s4;s5;s5;s6;s6;s8;s8;s9;s10;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000103540 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12ClFO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.5578031999999 0 1 AuxInfo=1/0/N:6,5,9,10,11,12,8,7,13,4,1,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:25ClFOCCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s1s6;s7;s7;s9;s10;s2s11s12;s4;s5;s5;s6;s6;s8;s8;s9;s10;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31822.inp" -scrdir="/scratch/" chk=000103540-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 000103540 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 19 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000319 0.000074 0.083721 0.018359 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.313066e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 846.4755639796 162 372 162 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.5578031999999 AuxInfo=1/0/N:6,5,9,10,11,12,8,7,13,4,1,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:25ClFOCCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s1s6;s7;s7;s9;s10;s2s11s12;s4;s5;s5;s6;s6;s8;s8;s9;s10;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.778321 0.000000 5.573788 6.328297 0.000000 4.761951 5.733476 1.478059 0.000000 3.305019 6.473856 2.480586 1.552456 0.000000 2.835501 6.474412 3.872216 2.588488 1.542956 0.000000 5.158002 4.212598 2.403688 1.521327 2.564000 3.127190 0.000000 1.899116 7.681955 5.050903 3.957159 2.575074 1.527823 4.580593 0.000000 5.367445 3.703709 2.830001 2.546185 3.293174 4.015168 1.417797 5.282227 0.000000 5.830360 3.702579 3.627743 2.553546 3.511305 3.521460 1.415434 5.005497 2.443701 0.000000 6.184701 2.422575 4.190061 3.848685 4.557764 5.000404 2.459357 6.225625 1.410911 2.830551 0.000000 6.592531 2.420354 4.775215 3.857443 4.721006 4.609474 2.462352 5.989319 2.835302 1.413775 2.467891 0.000000 6.721946 1.411026 4.961778 4.322494 5.110599 5.214643 2.801574 6.504628 2.417559 2.415277 1.406261 1.404310 0.000000 5.365114 6.197662 2.130063 1.113230 2.179093 2.812664 2.158784 4.194156 3.434691 2.642766 4.605964 4.048473 4.811702 0.000000 2.900387 6.337367 2.709894 2.177093 1.105474 2.180620 2.802739 2.875786 3.030759 3.939625 4.252016 4.948455 5.038348 3.088530 0.000000 3.591821 7.546014 2.692353 2.177037 1.111998 2.175531 3.502717 2.757139 4.240584 4.444932 5.571024 5.731630 6.166253 2.511768 1.784382 0.000000 3.020765 5.562609 4.223475 2.875322 2.185504 1.105106 2.833506 2.165727 3.582946 3.007828 4.316386 3.846576 4.393928 3.221672 2.508704 3.094842 0.000000 3.801693 6.794622 4.148248 2.785196 2.184162 1.112735 3.412712 2.131471 4.567294 3.493692 5.528093 4.671927 5.535638 2.549873 3.097896 2.561941 1.777974 0.000000 2.422992 7.929466 5.993798 4.777340 3.538021 2.196933 5.225472 1.100361 5.974799 5.393256 6.763809 6.249070 6.855303 4.892137 3.872580 3.785463 2.510764 2.488051 0.000000 2.425938 8.601470 5.164884 4.250202 2.832268 2.202903 5.168696 1.101491 5.923486 5.699018 7.002662 6.811644 7.361291 4.381866 3.226919 2.558010 3.104661 2.543956 1.809013 0.000000 5.261919 4.594106 2.546546 2.735206 3.278413 4.303606 2.171100 5.410669 1.093969 3.430796 2.176466 3.928901 3.415416 3.771086 2.764214 4.066539 4.060913 4.982131 6.236538 5.928239 0.000000 6.070901 4.586328 3.969082 2.763137 3.666625 3.455280 2.179803 4.921833 3.439227 1.096552 3.926975 2.170470 3.409474 2.405006 4.350751 4.447317 3.123082 3.082271 5.209070 5.526832 4.337610 0.000000 5.589730 7.296695 0.991277 2.027461 2.583536 4.040622 3.270919 5.021611 3.751049 4.444993 5.136820 5.672642 5.919666 2.447371 2.881183 2.364738 4.615182 4.273900 6.021312 4.922522 3.354578 4.636359 0.000000 6.669100 2.644830 4.870624 4.738382 5.342032 5.860728 3.460088 6.970985 2.193906 3.924121 1.093868 3.448660 2.170721 5.579672 4.856696 6.320602 5.172818 6.488687 7.530430 7.747875 2.536428 5.020448 5.785211 0.000000 7.322506 2.644248 5.737507 4.749060 5.583899 5.266178 3.462594 6.595913 3.928789 2.197559 3.449787 1.093756 2.170266 4.757718 5.901630 6.566143 4.473432 5.171322 6.702564 7.441083 5.022346 2.525857 6.604406 4.335979 0.000000 C10H12ClFO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.5578031999999 AuxInfo=1/0/N:6,5,9,10,11,12,8,7,13,4,1,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:25ClFOCCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s1s6;s7;s7;s9;s10;s2s11s12;s4;s5;s5;s6;s6;s8;s8;s9;s10;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9411738 0.3266542 0.2854095 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= 5671 NPrTT= 28274 LenC2= 5177 LenP2D= 17395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.98D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1022.38855847374 -1022.42824670592 -0.039688232184 -1022.57197386179 -0.143727155873 -1022.58295960244 -0.010985740645 -1022.59757288337 -0.014613280935 -1022.59864512771 -0.001072244338 -1022.59867312604 -0.000027998331 -1022.59868251533 -0.000009389285 -1022.59866387164 0.000018643683 -1022.59866398891 -0.000000117271 -1022.59866400990 -0.000000020986 -1022.59866408122 -0.000000071325 -1022.59866408418 -0.000000002958 -1022.59866408443 -0.000000000251 -1022.59866408448 -0.000000000041 -1022.59866408445 0.000000000022 -1022.59866408 16 1.018505208314e+03 -4.101515629036e+03 1.213936192658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338980. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.41D-15 1.28D-09 XBig12= 2.04D+02 7.08D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.41D-15 1.28D-09 XBig12= 4.14D+01 1.14D+00. 75 vectors produced by pass 2 Test12= 7.41D-15 1.28D-09 XBig12= 3.07D-01 6.25D-02. 75 vectors produced by pass 3 Test12= 7.41D-15 1.28D-09 XBig12= 1.39D-04 1.37D-03. 48 vectors produced by pass 4 Test12= 7.41D-15 1.28D-09 XBig12= 1.65D-08 1.13D-05. 5 vectors produced by pass 5 Test12= 7.41D-15 1.28D-09 XBig12= 1.39D-12 1.79D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.28D-09 XBig12= 6.60D-16 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 355 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.508 22.879 99.320 -0.501 2.786 117.792 196.236 60.498 169.843 -3.037 10.463 241.661 (Enter /mnt/data/applications/G09/g09/l716.exe) PT967S 2017-07-29T17:20:56.000+02:00 -100.68594 -24.27104 -18.76772 -9.99062 -9.96744 -9.96335 -9.92221 -9.92184 -9.92107 -9.92082 -9.91891 -9.91598 -9.91205 -9.16463 -6.99025 -6.97688 -6.97663 -1.09880 -0.93600 -0.79414 -0.77703 -0.72930 -0.69445 -0.69236 -0.64611 -0.59000 -0.57120 -0.54784 -0.52780 -0.48277 -0.47072 -0.44501 -0.43506 -0.42721 -0.40703 -0.40375 -0.39193 -0.38868 -0.38569 -0.36684 -0.35411 -0.34259 -0.33608 -0.31976 -0.31455 -0.30758 -0.30348 -0.28612 -0.25368 -0.25145 -0.23993 -0.23233 -0.21889 -0.05123 -0.04428 -0.03059 0.03433 0.04889 0.07591 0.08205 0.09069 0.10184 0.10524 0.11871 0.13056 0.14026 0.14323 0.14928 0.15081 0.16408 0.16527 0.18007 0.19055 0.20106 0.20794 0.21542 0.23611 0.25232 0.26944 0.28094 0.28642 0.29359 0.29782 0.30041 0.31557 0.33266 0.33793 0.34517 0.34815 0.36005 0.36490 0.37782 0.38591 0.39745 0.40427 0.41879 0.42492 0.43331 0.43498 0.45464 0.47950 0.50325 0.52064 0.53019 0.53304 0.58498 0.59319 0.61496 0.63292 0.64309 0.66026 0.69356 0.70729 0.73053 0.74459 0.76129 0.79713 0.83945 0.86479 0.89310 0.89753 0.89930 0.90554 0.93119 0.94108 0.95420 0.98671 1.00191 1.01184 1.03789 1.06217 1.09035 1.09204 1.10628 1.12519 1.14177 1.17304 1.18558 1.24153 1.29895 1.33365 1.38751 1.46432 1.72098 1.93151 5.90400 5.91540 5.93174 8.65631 22.28208 22.45740 22.50120 22.55949 22.57906 22.61693 22.63887 22.64936 22.68404 22.76632 41.51474 52.99267 217.52843 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl F O C C C C C C C C C C H H H H H H H H H H H H -0.079254 -0.207523 -0.453007 -0.232944 -0.394042 -0.342205 0.518292 -0.592362 -0.333978 -0.417503 -0.364242 -0.369268 0.317065 0.195697 0.250015 0.180571 0.257719 0.196440 0.269513 0.255552 0.266796 0.234592 0.335492 0.254099 0.254483 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl F O C C C C C C C C C C -0.079254 -0.207523 -0.117515 -0.037246 0.036545 0.111954 0.518292 -0.067298 -0.067182 -0.182911 -0.110143 -0.114785 0.317065 0.00000 1.12534417e+00 8.31829328e-01 1.13467696e+00 1.26507739e+02 2.28787855e+01 9.93201348e+01 -5.00998422e-01 2.78593055e+00 1.17791724e+02 -11.7890 -6.2163 0.0006 0.0009 0.0017 4.4997 24.1979 29.6282 54.3764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0685 29.4476 54.2592 88.4010 130.6365 172.7141 191.9963 219.2683 262.3478 286.3854 318.8121 382.1759 385.1110 412.0627 440.7364 473.8959 548.7752 552.1729 600.4542 627.7372 701.5621 726.1264 793.5630 810.6681 818.2955 838.5889 867.8631 940.4285 950.4478 964.5629 992.0412 1005.9571 1015.1217 1055.1452 1088.1232 1104.2669 1133.7342 1154.7628 1158.9822 1186.4735 1196.9135 1228.7862 1265.2165 1279.2027 1293.9757 1305.4679 1315.2398 1360.6865 1378.1431 1397.2646 1415.0889 1448.9873 1452.3405 1464.7902 1497.5864 1605.2231 1613.9729 2933.8697 2955.4733 2956.9319 3041.8684 3049.9189 3063.1529 3128.2462 3131.0414 3158.6802 3173.7551 3179.2430 3554.3806 8.7587 4.2506 4.0681 7.6028 4.0669 3.4526 4.1604 2.5571 3.2592 1.3704 3.4726 4.4652 5.3798 2.9733 4.7737 3.3985 4.0631 2.7550 4.1078 7.0049 2.9902 3.6441 1.6551 3.4316 1.2679 1.5798 1.6160 1.5821 2.8155 1.3611 3.0932 2.8113 2.0068 1.8940 2.2426 1.3903 1.3128 1.4394 1.3972 1.3883 2.1647 1.5511 1.2228 1.2068 1.2786 1.1485 1.2443 1.7521 2.7468 3.4346 1.9742 1.0783 1.1014 1.1048 2.7705 7.5948 6.4741 1.0842 1.0673 1.0659 1.0804 1.0695 1.0946 1.0900 1.1109 1.0884 1.0953 1.0973 1.0659 0.0030 0.0022 0.0071 0.0350 0.0409 0.0607 0.0904 0.0724 0.1322 0.0662 0.2080 0.3843 0.4701 0.2975 0.5463 0.4497 0.7209 0.4949 0.8726 1.6263 0.8671 1.1321 0.6141 1.3287 0.5002 0.6546 0.7171 0.8244 1.4985 0.7461 1.7936 1.6762 1.2184 1.2424 1.5644 0.9989 0.9942 1.1309 1.1058 1.1515 1.8272 1.3799 1.1533 1.1635 1.2614 1.1532 1.2682 1.9113 3.0738 3.9508 2.3293 1.3339 1.3687 1.3966 3.6609 11.5302 9.9362 5.4984 5.4928 5.4909 5.8897 5.8615 6.0510 6.2843 6.4163 6.3983 6.5005 6.5348 7.9343 0.6742 1.3110 1.5734 1.5702 0.9353 5.6577 0.6852 4.2963 11.3978 104.8026 35.3231 5.1076 2.7564 0.4519 11.1003 13.3939 13.9144 17.0165 22.1730 0.5246 9.8187 0.4366 29.1218 28.7641 5.1660 71.8267 6.5970 12.5679 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