Gaussian 09 GINC-KIMIK2070 CBGUSER 000145983 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.50046099999992 0 1 AuxInfo=1/0/N:10,7,8,9,11,6,5,1,4,3,2/E:(2,3,4)/CRV:9.1,11.4/rA:27ClP4OO1CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s5;s5;s5;s6;s2;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27861.inp" -scrdir="/scratch/" chk=000145983.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 000145983 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 35 31 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 11 6 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 2.0378 1.6411 1.4786 1.8449 1.4763 1.5639 1.5391 1.5344 1.5386 1.5203 1.1169 1.0949 1.0945 1.0967 1.0987 1.094 1.0942 1.096 1.0953 1.0951 1.098 1.0968 1.1 1.1006 1.1008 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 1 1 1 3 3 4 2 6 6 6 7 7 8 3 3 3 5 5 10 5 5 5 13 13 14 5 5 5 16 16 17 5 5 5 19 19 20 6 6 6 22 22 23 2 2 2 25 25 26 2 2 2 2 2 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 11 4 11 11 6 7 8 9 8 9 9 5 10 12 10 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 101.5295 111.7501 101.3104 116.6112 102.3153 120.6554 115.8618 108.2469 110.5167 108.2722 109.8451 109.4158 110.4937 103.1246 107.0318 109.7563 115.3 109.7638 111.4189 112.0288 111.3311 110.8643 107.4442 107.5401 107.4134 110.4019 111.5765 111.9642 107.7993 107.3304 107.5673 110.7672 111.955 111.949 107.0533 107.1275 107.7292 112.3807 111.6999 111.0914 107.1354 106.8517 107.3942 111.4877 111.4502 111.3645 107.521 107.2844 107.5113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 11 1 1 1 3 3 3 4 4 4 2 2 2 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 3 3 3 5 5 5 12 12 12 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 25 26 27 25 26 27 25 26 27 5 10 12 3 10 12 3 10 12 3 10 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 90.9597 -30.722 -164.5976 -49.85 70.3018 -169.6426 -154.4635 -34.3117 85.7439 74.0562 -165.7919 -45.7364 149.0522 -88.917 32.137 -60.041 -176.3288 56.8689 60.2928 -55.9951 177.2027 -178.561 65.1512 -61.6511 -56.386 -176.7288 63.7556 -177.1381 62.5191 -56.9965 61.4047 -58.9381 -178.4537 -51.986 -171.8406 67.5317 67.3864 -52.4682 -173.0959 -171.8043 68.3411 -52.2866 178.7626 -61.8292 59.2644 60.9877 -179.6041 -58.5104 -60.077 59.3312 -179.5751 82.6544 -156.8947 -37.0049 -163.2985 -42.8477 77.0421 -37.3404 83.1105 -156.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 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 27 27 27 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= 26842 LenC2= 5328 LenP2D= 17188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.00D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00180 0.00288 0.00318 0.00326 0.00396 0.00508 0.01121 0.03968 0.04802 0.04967 0.05068 0.05179 0.05340 0.05363 0.05419 0.05516 0.05579 0.05611 0.05705 0.05767 0.05972 0.06077 0.06242 0.08282 0.08824 0.10685 0.13109 0.14190 0.15117 0.15349 0.15717 0.15791 0.15826 0.15922 0.15971 0.15999 0.16010 0.16017 0.16035 0.16047 0.16084 0.16252 0.16282 0.17146 0.18807 0.19096 0.22134 0.22710 0.23506 0.24676 0.28277 0.28629 0.29143 0.30083 0.32008 0.32995 0.33332 0.33641 0.33700 0.33758 0.33852 0.33895 0.34008 0.34142 0.34174 0.34185 0.34225 0.34316 0.34357 0.34857 0.35776 0.36873 0.41464 0.60882 RFO step: Lambda=-8.12621117D-08. 1 2 3 0.00130555 0.00000130 0.00000000 0.00000120 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 4.36062 3.24152 3.00429 3.49735 2.86474 2.94868 2.93503 2.92914 2.93685 2.89711 2.09847 2.09034 2.08904 2.08628 2.08721 2.08948 2.08872 2.08882 2.08753 2.09163 2.08480 2.08643 2.08347 2.07863 2.07716 2.08098 1.81219 1.95258 1.76980 2.04253 1.76406 2.08365 2.09371 1.90111 1.94372 1.88737 1.91230 1.89843 1.92015 1.86775 1.85975 1.87534 2.04368 1.88308 1.92688 1.94478 1.92146 1.93969 1.88777 1.88366 1.88450 1.93373 1.91903 1.95261 1.88922 1.88961 1.87759 1.91289 1.95616 1.94579 1.87698 1.87840 1.89072 1.92257 1.93024 1.93837 1.88649 1.88744 1.89736 1.89388 1.89603 1.89950 1.92095 1.92473 1.92805 1.45209 -0.70868 -3.00178 -1.08410 1.00415 3.10426 -2.94700 -0.85875 1.24136 1.06877 -3.12616 -1.02606 2.22753 -1.85643 0.20894 -1.01881 -3.10317 0.99460 1.09220 -0.99215 3.10562 -3.07925 1.11958 -1.06584 -0.92627 -3.02077 1.17530 -3.05643 1.13226 -0.95486 1.12718 -0.96732 -3.05444 -0.96330 -3.05094 1.14708 1.14115 -0.94649 -3.03165 -3.05574 1.13981 -0.94536 3.05562 -1.14499 0.97781 0.99346 3.07604 -1.08434 -1.10126 0.98132 3.10412 1.05534 3.13964 -1.03534 -3.13923 -1.05494 1.05328 -0.97588 1.10842 -3.06656 0.00005 -0.00007 -0.00002 0.00003 -0.00005 0.00006 -0.00003 0.00002 0.00000 0.00004 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00003 -0.00002 0.00003 -0.00001 0.00008 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00026 -0.00005 -0.00004 0.00001 0.00005 -0.00008 -0.00002 -0.00001 -0.00001 -0.00007 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00005 -0.00009 -0.00002 -0.00001 0.00005 0.00001 -0.00002 -0.00006 -0.00003 0.00008 0.00006 -0.00002 -0.00003 0.00000 -0.00005 -0.00001 0.00002 0.00006 -0.00003 -0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00004 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00005 0.00001 -0.00005 0.00004 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00043 -0.00049 -0.00053 0.00130 0.00128 0.00130 0.00130 0.00129 0.00131 0.00131 0.00129 0.00131 0.00044 0.00040 0.00045 0.00004 0.00007 -0.00003 0.00009 0.00011 0.00002 0.00000 0.00003 -0.00006 -0.00071 -0.00066 -0.00069 -0.00067 -0.00062 -0.00065 -0.00073 -0.00068 -0.00071 -0.00024 -0.00025 -0.00027 -0.00025 -0.00026 -0.00029 -0.00014 -0.00016 -0.00018 -0.00009 -0.00008 -0.00011 -0.00008 -0.00007 -0.00010 -0.00020 -0.00019 -0.00022 0.00012 0.00015 0.00015 0.00007 0.00010 0.00010 0.00015 0.00017 0.00018 0.00044 -0.00021 -0.00002 0.00014 -0.00013 0.00021 -0.00012 0.00005 0.00000 0.00015 0.00005 -0.00003 0.00002 -0.00006 -0.00001 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 -0.00008 0.00000 0.00001 -0.00005 0.00003 -0.00011 0.00030 -0.00026 -0.00007 0.00014 -0.00005 0.00035 0.00009 0.00020 -0.00011 0.00001 -0.00004 -0.00016 -0.00002 0.00025 -0.00007 0.00023 -0.00004 -0.00035 -0.00009 0.00006 -0.00001 -0.00001 0.00004 0.00002 0.00007 -0.00002 -0.00004 0.00003 0.00000 -0.00003 0.00002 -0.00012 0.00004 0.00004 -0.00001 0.00003 0.00004 -0.00007 0.00018 -0.00013 -0.00003 0.00000 0.00008 -0.00013 0.00000 -0.00002 -0.00002 0.00008 -0.00017 -0.00043 -0.00043 0.00125 0.00119 0.00122 0.00140 0.00135 0.00137 0.00140 0.00135 0.00137 0.00006 0.00046 0.00015 -0.00056 -0.00101 -0.00067 -0.00036 -0.00081 -0.00048 -0.00050 -0.00095 -0.00062 0.00079 0.00082 0.00077 0.00048 0.00051 0.00046 0.00069 0.00072 0.00067 -0.00055 -0.00061 -0.00053 -0.00030 -0.00036 -0.00028 -0.00044 -0.00050 -0.00042 -0.00018 -0.00019 -0.00020 -0.00020 -0.00021 -0.00023 -0.00009 -0.00010 -0.00012 -0.00120 -0.00139 -0.00131 -0.00090 -0.00108 -0.00100 -0.00108 -0.00126 -0.00118 0.00070 -0.00026 -0.00006 0.00015 -0.00009 0.00013 -0.00014 0.00004 -0.00001 0.00009 0.00006 -0.00003 0.00001 -0.00005 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 -0.00007 0.00002 0.00000 -0.00004 0.00003 -0.00009 0.00035 -0.00035 -0.00009 0.00012 0.00000 0.00035 0.00007 0.00014 -0.00014 0.00009 0.00002 -0.00017 -0.00005 0.00025 -0.00013 0.00021 -0.00002 -0.00029 -0.00011 0.00004 0.00000 -0.00003 0.00006 0.00004 0.00006 -0.00001 -0.00008 0.00004 0.00000 0.00000 0.00003 -0.00013 0.00003 0.00005 0.00000 0.00002 -0.00001 -0.00006 0.00014 -0.00009 0.00000 0.00002 0.00008 -0.00012 0.00000 -0.00004 -0.00002 0.00010 -0.00060 -0.00092 -0.00096 0.00255 0.00247 0.00252 0.00270 0.00263 0.00268 0.00271 0.00264 0.00268 0.00049 0.00087 0.00060 -0.00052 -0.00094 -0.00070 -0.00028 -0.00070 -0.00046 -0.00050 -0.00092 -0.00068 0.00009 0.00017 0.00008 -0.00019 -0.00011 -0.00019 -0.00004 0.00004 -0.00004 -0.00078 -0.00087 -0.00081 -0.00055 -0.00063 -0.00057 -0.00058 -0.00066 -0.00060 -0.00027 -0.00027 -0.00031 -0.00028 -0.00028 -0.00033 -0.00029 -0.00030 -0.00034 -0.00108 -0.00124 -0.00116 -0.00083 -0.00098 -0.00090 -0.00093 -0.00108 -0.00100 4.36132 3.24126 3.00423 3.49750 2.86465 2.94881 2.93489 2.92918 2.93684 2.89720 2.09853 2.09032 2.08906 2.08624 2.08719 2.08943 2.08869 2.08881 2.08752 2.09163 2.08482 2.08636 2.08350 2.07864 2.07712 2.08101 1.81210 1.95292 1.76945 2.04244 1.76418 2.08365 2.09406 1.90119 1.94386 1.88722 1.91239 1.89845 1.91997 1.86770 1.86000 1.87521 2.04390 1.88306 1.92659 1.94467 1.92150 1.93969 1.88775 1.88371 1.88455 1.93379 1.91902 1.95253 1.88926 1.88961 1.87759 1.91292 1.95603 1.94582 1.87702 1.87841 1.89074 1.92257 1.93018 1.93851 1.88639 1.88744 1.89738 1.89396 1.89591 1.89950 1.92091 1.92471 1.92814 1.45149 -0.70960 -3.00274 -1.08156 1.00663 3.10677 -2.94430 -0.85611 1.24403 1.07148 -3.12352 -1.02337 2.22802 -1.85557 0.20954 -1.01934 -3.10411 0.99390 1.09193 -0.99285 3.10516 -3.07975 1.11866 -1.06652 -0.92618 -3.02060 1.17538 -3.05661 1.13215 -0.95505 1.12714 -0.96728 -3.05448 -0.96409 -3.05181 1.14627 1.14061 -0.94711 -3.03222 -3.05632 1.13915 -0.94596 3.05535 -1.14526 0.97750 0.99319 3.07576 -1.08467 -1.10155 0.98102 3.10378 1.05426 3.13840 -1.03650 -3.14006 -1.05592 1.05237 -0.97681 1.10733 -3.06756 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000017 0.006378 0.001306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.896403e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 11 6 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 2.3075 1.7153 1.5898 1.8507 1.516 1.5604 1.5532 1.55 1.5541 1.5331 1.1105 1.1062 1.1055 1.104 1.1045 1.1057 1.1053 1.1054 1.1047 1.1068 1.1032 1.1041 1.1025 1.1 1.0992 1.1012 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 1 1 1 3 3 4 2 6 6 6 7 7 8 3 3 3 5 5 10 5 5 5 13 13 14 5 5 5 16 16 17 5 5 5 19 19 20 6 6 6 22 22 23 2 2 2 25 25 26 2 2 2 2 2 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 11 4 11 11 6 7 8 9 8 9 9 5 10 12 10 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 103.8309 111.8745 101.4023 117.0284 101.0732 119.3844 119.9607 108.9258 111.3672 108.1382 109.5669 108.7722 110.0163 107.0142 106.556 107.4489 117.0945 107.8925 110.4019 111.4278 110.0915 111.1358 108.1615 107.9256 107.9739 110.7946 109.9523 111.8765 108.2446 108.2668 107.5782 109.6005 112.0797 111.4855 107.5428 107.6244 108.3302 110.1554 110.5946 111.0604 108.0878 108.1425 108.7107 108.5111 108.6345 108.8333 110.0623 110.279 110.4689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 11 1 1 1 3 3 3 4 4 4 2 2 2 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 3 3 3 5 5 5 12 12 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 3 3 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 6 6 25 26 27 25 26 27 25 26 27 5 10 12 3 10 12 3 10 12 3 10 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 83.1986 -40.6046 -171.9896 -62.1146 57.5336 177.8607 -168.8508 -49.2026 71.1245 61.236 -179.1158 -58.7887 127.6279 -106.3659 11.9715 -58.3738 -177.7985 56.9865 62.5786 -56.8461 177.9389 -176.4283 64.147 -61.068 -53.0714 -173.0774 67.3396 -175.1203 64.8737 -54.7093 64.5827 -55.4233 -175.0063 -55.1932 -174.806 65.7228 65.3832 -54.2296 -173.7009 -175.081 65.3062 -54.165 175.074 -65.6033 56.0243 56.9213 176.2441 -62.1283 -63.0973 56.2254 177.853 60.4665 179.888 -59.3203 -179.8649 -60.4434 60.3482 -55.9138 63.5076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.50046099999992 AuxInfo=1/0/N:10,7,8,9,11,6,5,1,4,3,2/E:(2,3,4)/CRV:9.1,11.4/rA:27ClP4OO1CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s5;s5;s5;s6;s2;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.037789 0.000000 2.860506 1.641067 0.000000 2.927805 1.478634 2.655808 0.000000 5.014289 3.853073 2.381898 4.279366 0.000000 3.617838 2.643095 1.476257 3.029818 1.563859 0.000000 5.602051 3.971210 2.788128 4.240167 1.539068 2.514286 0.000000 5.297878 4.473185 2.832443 5.288651 1.534437 2.546018 2.515284 0.000000 6.094737 5.072762 3.751362 5.199101 1.538613 2.514320 2.512057 2.524868 0.000000 3.410852 3.341900 2.409421 3.822538 2.605569 1.520278 3.911641 3.052046 3.099072 0.000000 3.005114 1.844857 2.718103 2.893370 4.908363 4.099314 4.654310 5.192878 6.333792 4.893444 0.000000 3.889169 2.694402 2.131096 2.490136 2.207820 1.116929 2.726715 3.512099 2.767046 2.190655 4.309546 0.000000 5.750723 3.979915 3.160884 3.856686 2.198102 2.741840 1.094909 3.484769 2.789906 4.203808 4.811533 2.487312 0.000000 6.642452 5.033917 3.794978 5.312089 2.189111 3.486910 1.094513 2.794075 2.759435 4.767511 5.556603 3.731698 1.765016 0.000000 5.218208 3.504192 2.445899 4.007022 2.184919 2.786249 1.096726 2.743611 3.476820 4.193719 3.801283 3.110100 1.767886 1.766133 0.000000 4.749634 3.981305 2.409356 5.035387 2.176502 2.725237 2.821891 1.098735 3.479706 3.258527 4.403994 3.750868 3.806249 3.241055 2.605398 0.000000 6.336454 5.385331 3.765337 6.161299 2.187723 3.507842 2.717388 1.094047 2.856166 4.103530 5.919461 4.360255 3.756343 2.548605 2.994265 1.771740 0.000000 5.386772 4.946060 3.353102 5.778295 2.192648 2.871932 3.481998 1.094188 2.734921 2.803572 5.822822 3.888581 4.351222 3.769428 3.786235 1.766552 1.765450 0.000000 7.063606 5.956808 4.556717 6.126914 2.182765 3.484685 2.768085 2.778503 1.096023 4.104633 7.044825 3.770419 3.152342 2.563417 3.770248 3.815576 2.671983 3.048972 0.000000 6.097191 5.426942 4.111609 5.616225 2.197114 2.785486 3.484056 2.790221 1.095345 2.785604 6.808990 3.156783 3.801431 3.778256 4.344095 3.761919 3.243609 2.550651 1.762152 0.000000 6.280389 5.137911 4.082761 4.947548 2.196876 2.764117 2.765488 3.491926 1.095129 3.462628 6.518247 2.556141 2.594530 3.095653 3.787007 4.338721 3.849940 3.764572 1.762822 1.769083 0.000000 2.952761 3.261888 2.877019 3.526330 3.546060 2.188168 4.695842 4.122385 3.960171 1.098017 4.963108 2.436840 4.800767 5.634871 4.919943 4.224227 5.182915 3.885816 5.021176 3.627485 4.092527 0.000000 4.462494 4.385051 3.352316 4.713188 2.766644 2.178808 4.220555 3.191996 2.702827 1.096780 5.943324 2.703985 4.507893 4.914925 4.727273 3.704999 4.112074 2.712838 3.657396 2.051036 3.102233 1.765844 0.000000 3.246971 3.527612 2.499494 4.363655 3.013454 2.173663 4.324247 2.906650 3.735027 1.099996 4.797715 3.082217 4.825066 5.119421 4.418387 2.869405 3.972937 2.494904 4.605907 3.377714 4.314006 1.765195 1.770380 0.000000 3.068021 2.470256 3.651293 3.310965 5.931828 4.983688 5.727111 6.210860 7.321635 5.610878 1.100553 5.119683 5.815337 6.645251 4.892550 5.397108 6.973366 6.764941 8.081226 7.738985 7.461176 5.506288 6.693764 5.482231 0.000000 3.266411 2.469939 2.766467 3.768610 4.856838 4.241773 4.704658 4.809040 6.360839 4.928548 1.100807 4.710031 5.100010 5.506524 3.779968 3.871910 5.476476 5.408206 6.990755 6.787177 6.723296 5.159152 5.952259 4.610239 1.775514 0.000000 4.008636 2.468432 3.180330 3.137865 5.041070 4.457440 4.445780 5.442420 6.446335 5.503901 1.100306 4.536160 4.500730 5.255845 3.521576 4.717859 6.026921 6.225522 7.058871 7.075182 6.555212 5.655278 6.490949 5.526137 1.772420 1.775205 0.000000 1.3916222 0.5121136 0.4632628 -9.92761 -9.91653 -9.88558 -9.88213 -9.87617 -9.87487 -9.18691 -7.01069 -6.99927 -6.99901 -6.47674 -4.69360 -4.69274 -4.68960 -0.99822 -0.93339 -0.79502 -0.75401 -0.69677 -0.67391 -0.62263 -0.61844 -0.58731 -0.52687 -0.48424 -0.46674 -0.43937 -0.42100 -0.40532 -0.39907 -0.39525 -0.38672 -0.37627 -0.36640 -0.35447 -0.34253 -0.33681 -0.32923 -0.32071 -0.31422 -0.29940 -0.29250 -0.29007 -0.28406 -0.27716 -0.26455 -0.26109 -0.25067 -0.03447 0.01246 0.03661 0.05958 0.08113 0.08905 0.10034 0.10787 0.11427 0.11959 0.12472 0.13421 0.14322 0.14944 0.15812 0.16627 0.16674 0.17216 0.17871 0.18062 0.20285 0.20795 0.21524 0.21943 0.22501 0.23593 0.24448 0.25892 0.26314 0.27528 0.28377 0.29624 0.30320 0.31902 0.35108 0.35466 0.37553 0.38927 0.40174 0.40484 0.43660 0.44312 0.46247 0.48343 0.49318 0.50839 0.52587 0.54081 0.57229 0.58085 0.58602 0.62032 0.64496 0.69421 0.72159 0.74421 0.77173 0.78385 0.81834 0.83452 0.88592 0.90651 0.91235 0.94783 0.97533 0.98477 1.02392 1.04514 1.05180 1.06334 1.07537 1.08611 1.10358 1.12047 1.12336 1.14901 1.16947 1.17684 1.21116 1.26029 1.29089 1.30150 1.30319 1.35961 1.48240 1.69390 4.58810 4.71683 4.73662 5.87630 5.89997 5.91685 6.25921 8.67098 22.46996 22.54588 22.59778 22.64387 22.65323 22.65443 22.68557 41.48418 41.52976 166.61989 217.54681 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 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 -100.70392 -76.49623 -18.79675 -18.74760 -9.96392 -9.92761 -9.91653 -9.88558 -9.88213 -9.87617 -9.87487 -9.18691 -7.01069 -6.99927 -6.99901 -6.47674 -4.69360 -4.69274 -4.68960 -0.99822 -0.93339 -0.79502 -0.75401 -0.69677 -0.67391 -0.62263 -0.61844 -0.58731 -0.52687 -0.48424 -0.46674 -0.43937 -0.42100 -0.40532 -0.39907 -0.39525 -0.38672 -0.37627 -0.36640 -0.35447 -0.34253 -0.33681 -0.32923 -0.32071 -0.31422 -0.29940 -0.29250 -0.29007 -0.28406 -0.27716 -0.26455 -0.26109 -0.25067 -0.03447 0.01246 0.03661 0.05958 0.08113 0.08905 0.10034 0.10787 0.11427 0.11959 0.12472 0.13421 0.14322 0.14944 0.15812 0.16627 0.16674 0.17216 0.17871 0.18062 0.20285 0.20795 0.21524 0.21943 0.22501 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0.05041 0.04318 -0.06142 -0.04917 0.03925 0.01312 0.00073 0.01967 0.00509 -0.02194 -0.01893 0.04442 0.02395 -0.02369 0.07759 0.02726 -0.02875 0.00267 0.00084 0.02385 0.00553 0.01661 -0.02480 -0.01501 0.01893 0.00979 -0.00580 -0.01397 -0.00318 -0.00698 0.03917 -0.03236 0.01532 -0.10419 -0.02720 -0.07113 -0.07185 -0.03975 -0.00134 0.02602 -0.05258 -0.05245 0.02370 -0.16544 0.01841 0.06379 0.18468 -0.08338 0.14032 0.11853 0.18157 0.10363 0.12547 0.09255 -0.13678 -0.74911 -0.68018 0.03030 0.45027 0.03564 -0.28446 -0.31889 0.59963 0.40808 -0.10499 0.13625 0.25108 -0.04738 0.02610 0.06663 -0.03370 0.06486 0.01403 -0.02412 -0.09559 -0.01281 0.00206 0.02992 0.00624 0.01769 -0.01671 0.02794 0.01665 0.00146 0.02194 -0.00030 -0.00104 0.00056 -0.00089 0.00073 -0.00262 -0.00569 0.00586 0.00326 0.00006 0.00016 -0.00005 0.00028 0.00014 0.00403 -0.00010 -0.00009 0.00000 0.00004 0.00002 0.00184 -0.00056 0.00127 0.00031 0.00248 0.00102 0.00006 0.00216 -0.00266 -0.00603 -0.00869 -0.00094 -0.00340 -0.00095 -0.00409 -0.00214 -0.01654 -0.03712 0.00203 0.05784 0.00808 -0.04180 0.06476 -0.06871 0.05834 -0.03224 -0.05102 -0.06328 -0.02026 0.04557 -0.00028 0.01302 -0.00406 -0.01292 -0.00396 0.07065 0.10533 -0.03911 0.03875 -0.01519 0.01938 0.01013 0.10867 -0.06723 0.04207 -0.36255 0.02447 -0.56497 -0.06920 0.44689 -1.33995 0.47575 -0.56715 0.52466 0.57463 -0.89436 -0.67576 0.63523 0.16880 -0.00935 0.34115 -0.02296 -0.22251 -0.16588 0.41148 0.34385 -0.15678 0.45686 0.15951 -0.12040 -0.15336 -0.00508 0.05414 0.05919 0.09823 -0.12888 -0.07815 0.09162 0.03269 0.01574 0.03118 0.05778 -0.04759 0.40871 -0.18064 0.01231 -0.09629 0.16939 -0.07247 -0.34763 -0.29826 -0.21238 0.07038 -0.00839 0.20168 -0.04643 -0.55246 -0.07059 0.07121 -0.32582 -0.19825 -1.21575 -0.13813 -0.50479 0.37922 -0.06301 -0.07238 0.30611 0.99790 1.01042 -0.11818 -0.78004 0.51065 0.82120 0.78527 -1.08354 -0.72345 0.04330 -0.18597 -0.38363 0.02494 -0.11163 -0.01938 0.07980 -0.09145 -0.04444 -0.17229 -0.07848 0.03712 -0.02575 -0.20107 -0.04470 -0.09078 0.12368 -0.13515 -0.11753 -0.00859 -0.17011 -0.00678 0.00533 0.00403 0.00066 0.00957 0.02050 -0.01384 -0.03008 -0.02470 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22401 0.97415 1.01183 1.08070 0.92873 1.79771 1.79772 1.79381 0.22747 0.22746 0.22770 0.86123 0.86162 0.81180 0.87640 0.88455 0.81912 0.74225 1.22730 0.95351 1.02677 1.03842 0.34026 1.83015 1.83351 1.83241 0.16503 0.16346 0.16433 0.57147 0.62289 0.58663 0.33070 0.31946 0.23956 1.13235 0.85940 0.92852 0.97301 1.02192 1.16824 1.25174 0.26826 0.43981 0.49138 1.13255 0.85915 0.95659 1.00209 1.18002 1.15198 1.05950 0.46431 0.43000 0.34364 1.17438 0.81402 0.72913 0.46894 0.84506 0.85533 0.86997 -0.01610 -0.01769 -0.03640 1.17452 0.81396 0.74535 0.57523 0.76452 0.80698 0.95047 0.00028 0.02920 0.14201 1.17423 0.81424 0.72535 0.69994 0.93015 0.90007 0.89098 0.23781 0.19086 0.17735 1.17421 0.81426 0.72382 0.70691 0.93386 0.91366 0.87972 0.24649 0.21347 0.14934 1.17423 0.81424 0.72469 0.70387 0.89085 0.90631 0.92431 0.18558 0.19525 0.22751 1.17418 0.81429 0.72410 0.69716 0.93554 0.91066 0.89417 0.24585 0.19976 0.16132 1.17413 0.81437 0.71528 0.80186 0.93542 0.87410 0.95828 0.22122 0.14988 0.23930 0.50939 0.22022 0.51545 0.26733 0.51522 0.26897 0.51271 0.25234 0.51093 0.24315 0.51491 0.27260 0.51709 0.26160 0.51383 0.26239 0.51660 0.27093 0.51505 0.26631 0.51137 0.24762 0.51299 0.26006 0.50831 0.24410 0.49971 0.22199 0.49836 0.22052 0.50066 0.22132 1.2487 2.4130 1.1093 2.9347 -80.8701 -82.3909 -90.5522 -9.7052 -1.3422 -5.1001 3.7343 2.2135 -5.9477 -9.7052 -1.3422 -5.1001 48.9806 76.2247 91.9846 18.8685 48.5046 20.4507 30.4213 35.0038 26.5036 9.3836 -2317.0572 -678.5964 -644.7238 -99.0070 -53.2114 -71.1163 39.8612 -114.9742 20.6217 -504.7475 -515.8206 -218.7171 -5.1825 -25.9146 -48.9050 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.50046099999992 AuxInfo=1/0/N:10,7,8,9,11,6,5,4,3,2;1/E:(2,3,4);/CRV:8.1;/rA:27Cl0POO1CCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s5;s5;s5;s6;s2;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307541 0.000000 3.187413 1.715336 0.000000 3.253587 1.589803 2.819284 0.000000 5.377202 3.891876 2.473297 4.223922 0.000000 3.897851 2.799604 1.515955 3.333683 1.560376 0.000000 5.796130 3.830557 2.883560 3.781547 1.553153 2.533604 0.000000 6.003951 4.629099 2.975893 5.332268 1.550034 2.569009 2.535237 0.000000 6.362078 5.125647 3.839928 5.188678 1.554115 2.521885 2.526084 2.543024 0.000000 3.888261 3.673120 2.443969 4.453200 2.638980 1.533087 3.957215 3.124585 3.131619 0.000000 3.230862 1.850717 2.754447 2.973210 4.996523 4.212471 4.736653 5.290387 6.441869 5.014019 0.000000 3.830032 2.751502 2.130915 2.766061 2.175453 1.110460 2.714574 3.511670 2.734558 2.184129 4.443640 0.000000 5.651134 3.703394 3.181104 3.214139 2.211600 2.735097 1.106162 3.510382 2.821981 4.214650 4.850366 2.447567 0.000000 6.897794 4.909361 3.922834 4.791799 2.194078 3.499670 1.105473 2.817036 2.725569 4.806532 5.674285 3.700842 1.791081 0.000000 5.521579 3.383551 2.582595 3.539594 2.206288 2.847166 1.104014 2.749254 3.500518 4.275684 3.906998 3.160768 1.787226 1.787217 0.000000 5.608387 4.187625 2.589998 5.114848 2.199576 2.787160 2.830546 1.104505 3.510574 3.381756 4.507973 3.792578 3.817750 3.259469 2.595355 0.000000 7.042689 5.500500 3.931250 6.060611 2.189718 3.525512 2.726538 1.105704 2.827114 4.169417 6.044223 4.341802 3.776713 2.554474 2.993711 1.790865 0.000000 6.183729 5.184756 3.474289 6.003353 2.213830 2.888060 3.512601 1.105304 2.765830 2.868190 5.917106 3.887546 4.385999 3.798465 3.804958 1.790792 1.783947 0.000000 7.366551 5.950190 4.647840 5.945501 2.188521 3.488735 2.730312 2.803991 1.105357 4.164265 7.121192 3.720914 3.138408 2.462364 3.732671 3.832098 2.636912 3.117267 0.000000 6.508968 5.615284 4.225492 5.858064 2.219516 2.832021 3.508754 2.785847 1.104675 2.858392 6.952565 3.184123 3.853733 3.742250 4.379550 3.789867 3.176371 2.550054 1.782757 0.000000 6.286453 5.107297 4.125874 4.868939 2.213697 2.744449 2.802758 3.518553 1.106845 3.437695 6.614388 2.491153 2.646730 3.094769 3.838947 4.376832 3.845554 3.791483 1.785438 1.792896 0.000000 3.054331 3.453065 2.683360 4.288458 3.572755 2.175555 4.708738 4.125129 4.102716 1.103230 4.845279 2.497837 4.807661 5.657915 4.912723 4.207209 5.198602 3.903243 5.173031 3.857871 4.216375 0.000000 4.754382 4.602945 3.423738 5.143368 2.917126 2.181782 4.327165 3.500864 2.819616 1.104089 6.055856 2.553669 4.511189 5.036914 4.875068 4.039151 4.407721 3.082010 3.851582 2.260317 3.035619 1.786752 0.000000 4.323895 4.127574 2.686998 5.159429 2.922934 2.186486 4.310402 2.819623 3.570202 1.102526 5.126701 3.105353 4.804145 5.067594 4.488934 2.933705 3.876294 2.323288 4.458235 3.182634 4.143882 1.786104 1.793199 0.000000 3.324555 2.434691 3.710140 3.239875 5.983543 5.098957 5.656843 6.369718 7.375512 5.846760 1.099966 5.175936 5.627593 6.600683 4.847956 5.606196 7.127477 6.981848 8.084280 7.894806 7.445608 5.524367 6.872606 6.031638 0.000000 3.276846 2.435854 2.834675 3.844672 5.140816 4.336976 5.143622 5.157743 6.617671 4.867900 1.099184 4.789455 5.437710 6.059573 4.324747 4.267393 5.962022 5.640051 7.313889 6.987965 6.930298 4.688723 5.961311 4.763783 1.802123 0.000000 4.243011 2.440006 3.035533 3.229043 4.888663 4.437301 4.349079 5.116117 6.373980 5.458207 1.101209 4.696717 4.534666 5.154918 3.375762 4.307198 5.700029 5.895923 6.904549 7.005919 6.595069 5.487233 6.457283 5.537355 1.806165 1.807606 0.000000 1.2753798 0.4741485 0.4228695 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 156 156 156 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 26842 LenC2= 5290 LenP2D= 16985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.14D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1226.81970240778 -1226.57336135293 0.246341054847 -1227.05479135025 -0.481429997325 -1227.27282267110 -0.218031320850 -1227.34263341559 -0.069810744484 -1227.35348209781 -0.010848682219 -1227.35459158230 -0.001109484490 -1227.35465949940 -0.000067917101 -1227.35466624336 -0.000006743961 -1227.35484863771 -0.000182394355 -1227.35484805322 0.000000584493 -1227.35484919354 -0.000001140321 -1227.35484944633 -0.000000252791 -1227.35484947333 -0.000000026999 -1227.35484947396 -0.000000000634 -1227.35484947412 -0.000000000156 -1227.35484947411 0.000000000008 -1227.35484947 17 1.223905384913e+03 -4.762804638733e+03 1.379293810678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.91287801e-01 9.49361136e-01 4.36434470e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 15 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043418946 -0.039779318 0.054868473 -0.018766583 0.090527831 0.040143339 0.021500167 0.014346315 0.008035651 0.007799433 -0.060228290 -0.108031155 0.000067045 -0.007339655 -0.005005100 0.020126282 0.003756220 0.004373007 -0.002006290 0.003673138 -0.000089704 -0.005188531 0.001831392 0.003483219 0.002638807 0.000177491 0.000524294 -0.000052901 -0.009575068 0.006880381 -0.003894562 0.013399012 -0.002919166 0.000481501 0.003678904 0.003863846 -0.000729490 -0.004617291 -0.006461071 0.007040820 0.002754557 0.000979336 -0.003432408 0.002919976 0.000880415 -0.002757777 0.002458560 0.000164101 0.006405900 0.003774653 -0.001652464 0.001794013 -0.005189313 0.005183002 0.004768117 0.004331557 0.000292617 0.001115388 -0.003880381 0.004441468 -0.001264832 -0.003384353 -0.006952441 -0.002620544 -0.002067119 -0.002123276 0.003535213 -0.002602129 -0.000548198 0.000320180 0.002757964 0.000839843 0.000127032 -0.005226342 -0.000838204 0.002876431 -0.004410311 0.002103814 0.003536535 -0.002087998 -0.002436025 0.108031155 0.020554430 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1227.39422700306 -1227.39423877616 -0.000011773102 -1227.39423860839 0.000000167772 -1227.39423881318 -0.000000204788 -1227.39423881709 -0.000000003909 -1227.39423882086 -0.000000003766 -1227.39423882153 -0.000000000676 -1227.39423882157 -0.000000000042 -1227.39423882 8 1.222805572698e+03 -4.688805760036e+03 1.343118499870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 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 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 -100.687665 -76.500518 -18.807458 -18.767012 -9.970514 -9.941146 -9.924730 -9.892082 -9.890891 -9.884138 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0.949228 0.958538 0.970421 1.011976 1.032805 1.037835 1.042541 1.056580 1.074814 1.090523 1.101029 1.113586 1.122064 1.161399 1.166975 1.205794 1.219110 1.269729 1.283842 1.297917 1.331896 1.449856 1.646173 4.629131 4.684901 4.712146 5.890082 5.909871 5.919153 6.203042 8.601652 22.453728 22.529846 22.591200 22.631263 22.640451 22.650164 22.668776 41.433648 41.484025 166.563778 217.463246 137.017177 106.132608 29.117732 29.119196 15.960529 15.953632 15.960737 15.955637 15.956473 15.956427 15.956406 21.398636 20.481380 20.496803 20.497477 15.605457 14.672305 14.670388 14.673490 2.547592 2.814208 1.547573 2.631961 1.885066 1.473811 1.344870 1.340880 1.633724 2.000353 1.421762 1.660155 1.167206 1.171270 1.092049 1.096616 1.657397 1.038367 1.351666 1.483547 1.407278 1.447769 1.096642 1.232830 1.131051 1.623842 1.506674 1.371868 1.468284 2.114755 2.249994 2.165579 2.260985 2.382676 3.119300 2.687577 2.202328 1.889197 1.391121 1.592190 1.208025 1.246735 1.167654 1.140129 1.156827 0.963415 1.232323 1.113495 1.202601 1.015159 1.174063 0.848647 1.157820 0.970812 1.250817 1.350693 1.275260 1.356666 1.418891 1.345865 1.315280 1.456306 1.473315 1.648316 1.316595 1.536968 1.084033 1.416660 1.887528 1.869314 1.747410 1.908889 2.100500 1.720553 2.920329 2.610165 2.710188 1.883122 2.301181 1.993263 2.171832 2.726837 2.097883 2.531533 1.953088 2.794141 2.653753 3.026222 2.733041 2.805448 2.925059 2.769225 2.844061 2.897334 3.091380 3.052333 2.875865 3.183264 3.159302 3.070792 2.764785 2.824071 2.684731 2.651445 2.710295 2.679372 2.758054 2.645582 2.745408 2.765469 2.656844 2.671511 2.711928 2.783090 2.819548 3.037438 2.823274 3.045569 4.602368 5.088059 11.447963 11.503341 11.482653 16.519460 16.516266 16.563573 25.442643 34.723164 57.413349 57.395220 57.406497 57.385342 57.397992 57.395802 57.378043 105.852934 105.847076 431.397834 561.632882 1.222805572698D+03 PT3844.300S Mon Oct 2 21:05:10 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl P O O C C C C C C C H H H H H H H H H H H H H H H H -0.149834 1.011890 -0.534621 -0.579829 0.313356 -0.002526 -0.740979 -0.755736 -0.746838 -0.757035 -0.883849 0.270393 0.217228 0.215806 0.234950 0.245925 0.212490 0.221313 0.223772 0.212474 0.218646 0.241006 0.226958 0.247596 0.278303 0.281123 0.278018 0.00000 -9.94115 -9.92473 -9.89208 -9.89089 -9.88414 -9.88304 -9.16598 -6.99034 -6.97916 -6.97875 -6.47231 -4.68937 -4.68894 -4.68651 -0.96263 -0.89879 -0.75742 -0.73632 -0.70143 -0.67614 -0.62219 -0.61858 -0.58394 -0.53439 -0.48388 -0.45720 -0.43240 -0.42270 -0.40806 -0.40122 -0.39219 -0.38608 -0.37349 -0.35965 -0.35723 -0.34528 -0.33771 -0.33050 -0.32111 -0.31416 -0.29672 -0.28918 -0.28406 -0.27304 -0.27007 -0.26376 -0.25568 -0.24826 -0.10731 -0.02182 0.01422 0.03597 0.07587 0.07718 0.09737 0.09903 0.10758 0.11551 0.11789 0.12592 0.13590 0.14286 0.14640 0.15254 0.16329 0.16572 0.16881 0.17586 0.18966 0.19516 0.19980 0.21258 0.22214 0.22928 0.23760 0.24172 0.25778 0.26213 0.27649 0.28286 0.29325 0.31453 0.33810 0.34904 0.36786 0.37301 0.38477 0.39200 0.41799 0.43387 0.44822 0.47879 0.48994 0.50696 0.52046 0.52665 0.56047 0.56724 0.60193 0.63627 0.65428 0.68968 0.71311 0.72111 0.75034 0.77552 0.79190 0.80488 0.86123 0.88486 0.89963 0.94923 0.95854 0.97042 1.01198 1.03281 1.03783 1.04254 1.05658 1.07481 1.09052 1.10103 1.11359 1.12206 1.16140 1.16698 1.20579 1.21911 1.26973 1.28384 1.29792 1.33190 1.44986 1.64617 4.62913 4.68490 4.71215 5.89008 5.90987 5.91915 6.20304 8.60165 22.45373 22.52985 22.59120 22.63126 22.64045 22.65016 22.66878 41.43365 41.48402 166.56378 217.46325 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 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 -100.68767 -76.50052 -18.80746 -18.76701 -9.97051 -9.94115 -9.92473 -9.89208 -9.89089 -9.88414 -9.88304 -9.16598 -6.99034 -6.97916 -6.97875 -6.47231 -4.68937 -4.68894 -4.68651 -0.96263 -0.89879 -0.75742 -0.73632 -0.70143 -0.67614 -0.62219 -0.61858 -0.58394 -0.53439 -0.48388 -0.45720 -0.43240 -0.42270 -0.40806 -0.40122 -0.39219 -0.38608 -0.37349 -0.35965 -0.35723 -0.34528 -0.33771 -0.33050 -0.32111 -0.31416 -0.29672 -0.28918 -0.28406 -0.27304 -0.27007 -0.26376 -0.25568 -0.24826 -0.10731 -0.02182 0.01422 0.03597 0.07587 0.07718 0.09737 0.09903 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-0.08088 -0.09447 -0.06863 -0.00903 -0.02405 0.21288 -0.04312 0.09794 -0.09417 -0.14734 -0.10099 -0.00704 -0.16567 -0.00356 0.00437 -0.00162 0.00606 0.00723 -0.01359 -0.00752 -0.02920 -0.02005 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74386 1.22400 0.97432 1.01280 1.07992 0.94033 1.79509 1.79314 1.79837 0.22896 0.22915 0.22870 0.81212 0.78621 0.85479 0.90076 0.87024 0.96299 0.74234 1.22718 0.95548 1.02604 1.04410 0.42041 1.82813 1.83014 1.83005 0.16626 0.16523 0.16528 0.53070 0.56437 0.55735 0.34446 0.37954 0.18555 1.13247 0.85933 0.93854 0.97610 1.02202 1.17195 1.19043 0.31884 0.45426 0.47272 1.13276 0.85903 0.97015 1.01439 1.17330 1.17232 0.95054 0.47881 0.48203 0.33678 1.17441 0.81406 0.72921 0.47574 0.83859 0.85216 0.86514 -0.01151 -0.01835 -0.03238 1.17458 0.81394 0.74877 0.58281 0.74068 0.81003 0.94793 0.00854 0.04091 0.11077 1.17426 0.81426 0.72413 0.70946 0.92229 0.89919 0.88139 0.22682 0.19712 0.16589 1.17425 0.81428 0.72324 0.71225 0.92447 0.90267 0.87924 0.24051 0.20838 0.15673 1.17426 0.81427 0.72363 0.71364 0.88121 0.90036 0.92051 0.17932 0.19317 0.22998 1.17421 0.81430 0.72454 0.70452 0.93481 0.90354 0.88712 0.23208 0.19871 0.15984 1.17416 0.81436 0.72041 0.81241 0.92864 0.86592 0.96127 0.21709 0.15864 0.22395 0.51437 0.24539 0.50960 0.26400 0.51093 0.27909 0.51078 0.26955 0.50920 0.25452 0.51037 0.27944 0.51217 0.27441 0.50996 0.27087 0.51226 0.27052 0.51022 0.27353 0.50731 0.24951 0.50896 0.26901 0.50956 0.25347 0.49870 0.21707 0.49823 0.21520 0.49913 0.21976 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl P O O C C C C C C C H H H H H H H H H H H H H H H H -0.235754 1.037395 -0.536665 -0.570115 0.312925 0.021049 -0.714827 -0.736009 -0.730347 -0.733675 -0.876862 0.240240 0.226400 0.209977 0.219666 0.236272 0.210186 0.213414 0.219176 0.217215 0.216258 0.243176 0.222030 0.236968 0.284226 0.286567 0.281114 0.00000 6.92066166e-01 1.01710493e+00 7.70649357e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7591 2.5852 1.9588 3.6898 -81.3340 -82.0525 -93.6845 -11.3951 -2.1382 -4.0982 4.3564 3.6378 -7.9942 -11.3951 -2.1382 -4.0982 66.4540 85.1237 145.0130 24.2956 57.8898 32.7423 33.5190 32.1884 35.3102 7.6046 -2493.2984 -754.2621 -811.3722 -170.0143 -158.3272 -122.2203 24.5784 -223.5805 19.0853 -551.5064 -546.9361 -244.1995 -13.9775 -57.7765 -53.6656 0 -1227.3942388 8.785E-9 2.491E-5 3.2388433,2.704619,-5.9434623,-8.4719888,-1.5897071,-3.0468988 C01 [X(C7H16Cl1O2P1)] 0.6920662 1.0171049 0.7706494 @ -0.000034547 -0.000016172 0.000031956 0.000077952 0.000024457 0.000011945 -0.000004958 -0.000076060 -0.000104930 0.000018068 0.000033412 0.000014858 -0.000009719 0.000038330 -0.000053624 -0.000039679 0.000061651 0.000050286 -0.000007722 -0.000003065 0.000014593 0.000021847 0.000016136 0.000018650 0.000012266 -0.000006565 0.000002357 0.000002255 -0.000040412 0.000006575 -0.000029926 0.000023342 0.000028159 -0.000005792 -0.000019575 -0.000008596 0.000001878 -0.000004100 0.000011143 0.000014812 0.000001014 -0.000002395 0.000019520 -0.000010848 0.000006243 0.000004841 -0.000001333 0.000002705 0.000001227 -0.000015795 0.000005427 0.000000190 -0.000003307 -0.000009520 -0.000002606 -0.000008830 -0.000001856 -0.000008533 -0.000001558 -0.000003916 -0.000002961 -0.000003829 -0.000001791 -0.000009258 -0.000007819 0.000003647 -0.000032836 0.000007523 -0.000008929 -0.000001492 -0.000011776 0.000005227 -0.000005274 0.000016752 0.000009955 0.000010003 0.000000058 -0.000014980 0.000010440 0.000008369 -0.000013190 182.50046099999992 AuxInfo=1/0/N:10,7,8,9,11,6,5,4,3,2;1/E:(2,3,4);/CRV:8.1;/rA:27Cl0POO1CCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s5;s5;s5;s6;s2;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000145983 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H16ClO2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.50046099999992 0 1 AuxInfo=1/0/N:10,7,8,9,11,6,5,4,3,2;1/E:(2,3,4);/CRV:8.1;/rA:27Cl0POO1CCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s5;s5;s5;s6;s2;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29108.inp" -scrdir="/scratch/" chk=000145983-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 000145983 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 35 31 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000551 0.000104 0.106731 0.031457 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.967714e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 895.4874318966 158 352 158 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.50046099999992 AuxInfo=1/0/N:10,7,8,9,11,6,5,4,3,2;1/E:(2,3,4);/CRV:8.1;/rA:27Cl0POO1CCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s5;s5;s5;s6;s2;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307541 0.000000 3.187412 1.715337 0.000000 3.253587 1.589803 2.819285 0.000000 5.377201 3.891877 2.473298 4.223921 0.000000 3.897851 2.799604 1.515955 3.333683 1.560375 0.000000 5.796130 3.830558 2.883560 3.781547 1.553152 2.533604 0.000000 6.003951 4.629100 2.975893 5.332268 1.550034 2.569008 2.535237 0.000000 6.362078 5.125648 3.839929 5.188679 1.554115 2.521885 2.526084 2.543024 0.000000 3.888261 3.673121 2.443969 4.453200 2.638981 1.533087 3.957215 3.124585 3.131620 0.000000 3.230861 1.850717 2.754447 2.973210 4.996523 4.212471 4.736654 5.290387 6.441870 5.014019 0.000000 3.830032 2.751503 2.130915 2.766061 2.175453 1.110460 2.714574 3.511670 2.734558 2.184129 4.443640 0.000000 5.651134 3.703395 3.181104 3.214139 2.211600 2.735097 1.106162 3.510382 2.821981 4.214650 4.850366 2.447568 0.000000 6.897794 4.909362 3.922834 4.791799 2.194078 3.499671 1.105473 2.817037 2.725570 4.806533 5.674285 3.700842 1.791080 0.000000 5.521579 3.383551 2.582595 3.539593 2.206288 2.847166 1.104015 2.749255 3.500519 4.275685 3.906998 3.160769 1.787226 1.787218 0.000000 5.608386 4.187625 2.589998 5.114847 2.199576 2.787159 2.830546 1.104505 3.510574 3.381757 4.507973 3.792578 3.817749 3.259470 2.595355 0.000000 7.042689 5.500501 3.931250 6.060611 2.189718 3.525512 2.726538 1.105704 2.827114 4.169418 6.044224 4.341803 3.776713 2.554474 2.993712 1.790866 0.000000 6.183729 5.184757 3.474290 6.003354 2.213831 2.888061 3.512601 1.105304 2.765830 2.868191 5.917107 3.887546 4.385999 3.798465 3.804959 1.790793 1.783947 0.000000 7.366551 5.950190 4.647840 5.945501 2.188521 3.488735 2.730312 2.803991 1.105357 4.164265 7.121193 3.720914 3.138407 2.462364 3.732671 3.832099 2.636912 3.117267 0.000000 6.508968 5.615285 4.225493 5.858064 2.219516 2.832021 3.508754 2.785847 1.104675 2.858392 6.952565 3.184123 3.853733 3.742250 4.379551 3.789868 3.176371 2.550054 1.782757 0.000000 6.286453 5.107297 4.125874 4.868938 2.213697 2.744448 2.802757 3.518553 1.106845 3.437695 6.614388 2.491153 2.646730 3.094769 3.838948 4.376831 3.845554 3.791483 1.785438 1.792896 0.000000 3.054330 3.453066 2.683360 4.288457 3.572755 2.175555 4.708738 4.125129 4.102716 1.103230 4.845279 2.497837 4.807661 5.657916 4.912723 4.207209 5.198603 3.903243 5.173031 3.857872 4.216375 0.000000 4.754382 4.602945 3.423737 5.143368 2.917126 2.181781 4.327164 3.500864 2.819616 1.104089 6.055856 2.553669 4.511188 5.036913 4.875068 4.039150 4.407721 3.082010 3.851582 2.260317 3.035619 1.786753 0.000000 4.323894 4.127575 2.686998 5.159430 2.922935 2.186486 4.310402 2.819623 3.570203 1.102527 5.126701 3.105354 4.804145 5.067595 4.488934 2.933705 3.876294 2.323288 4.458235 3.182635 4.143883 1.786105 1.793199 0.000000 3.324555 2.434690 3.710139 3.239875 5.983543 5.098957 5.656842 6.369718 7.375512 5.846760 1.099965 5.175936 5.627593 6.600683 4.847955 5.606195 7.127477 6.981848 8.084280 7.894805 7.445607 5.524367 6.872605 6.031638 0.000000 3.276846 2.435853 2.834674 3.844671 5.140816 4.336976 5.143622 5.157742 6.617671 4.867900 1.099184 4.789455 5.437710 6.059573 4.324746 4.267392 5.962022 5.640052 7.313889 6.987965 6.930297 4.688723 5.961310 4.763783 1.802123 0.000000 4.243011 2.440006 3.035534 3.229044 4.888663 4.437301 4.349079 5.116117 6.373980 5.458207 1.101209 4.696717 4.534666 5.154918 3.375761 4.307198 5.700030 5.895923 6.904549 7.005919 6.595069 5.487234 6.457283 5.537355 1.806165 1.807605 0.000000 C7H16ClO2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.50046099999992 AuxInfo=1/0/N:10,7,8,9,11,6,5,4,3,2;1/E:(2,3,4);/CRV:8.1;/rA:27Cl0POO1CCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s5;s5;s5;s6;s2;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2753797 0.4741485 0.4228694 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= 26842 LenC2= 5290 LenP2D= 16985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.14D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1226.86383103286 -1226.38163336252 0.482197670347 -1226.77251415022 -0.390880787706 -1226.34988295446 0.422631195762 -1227.38602256472 -1.036139610265 -1227.38386647572 0.002156089009 -1227.39405516941 -0.010188693699 -1227.39419437908 -0.000139209665 -1227.39423850279 -0.000044123707 -1227.39424234986 -0.000003847070 -1227.39437044966 -0.000128099808 -1227.39437017723 0.000000272435 -1227.39437047431 -0.000000297080 -1227.39437105458 -0.000000580267 -1227.39437112374 -0.000000069169 -1227.39437112768 -0.000000003931 -1227.39437112810 -0.000000000420 -1227.39437112811 -0.000000000016 -1227.39437112812 -0.000000000007 -1227.39437113 19 1.222805184929e+03 -4.688805017178e+03 1.343118029224e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913373. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.63D-15 1.19D-09 XBig12= 1.75D+02 6.78D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.63D-15 1.19D-09 XBig12= 3.90D+01 1.36D+00. 81 vectors produced by pass 2 Test12= 6.63D-15 1.19D-09 XBig12= 2.69D-01 1.13D-01. 81 vectors produced by pass 3 Test12= 6.63D-15 1.19D-09 XBig12= 6.78D-05 1.19D-03. 40 vectors produced by pass 4 Test12= 6.63D-15 1.19D-09 XBig12= 4.29D-09 7.27D-06. 3 vectors produced by pass 5 Test12= 6.63D-15 1.19D-09 XBig12= 1.76D-13 6.23D-08. InvSVY: IOpt=1 It= 1 EMax= 6.65D-15 Solved reduced A of dimension 367 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.637 4.635 119.276 3.479 0.425 99.769 209.337 29.445 221.852 3.206 22.365 197.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1002.800S Mon Oct 2 21:09:25 2017 -100.68769 -76.50052 -18.80745 -18.76702 -9.97053 -9.94115 -9.92474 -9.89210 -9.89089 -9.88414 -9.88304 -9.16599 -6.99036 -6.97917 -6.97876 -6.47232 -4.68937 -4.68895 -4.68651 -0.96263 -0.89879 -0.75743 -0.73633 -0.70143 -0.67615 -0.62219 -0.61858 -0.58394 -0.53439 -0.48389 -0.45720 -0.43241 -0.42270 -0.40806 -0.40123 -0.39220 -0.38608 -0.37349 -0.35966 -0.35723 -0.34529 -0.33771 -0.33050 -0.32111 -0.31416 -0.29673 -0.28918 -0.28406 -0.27306 -0.27008 -0.26377 -0.25569 -0.24827 -0.10731 -0.02187 0.01421 0.03597 0.07586 0.07718 0.09737 0.09902 0.10758 0.11550 0.11790 0.12592 0.13590 0.14286 0.14640 0.15254 0.16330 0.16573 0.16881 0.17587 0.18966 0.19517 0.19981 0.21260 0.22217 0.22928 0.23760 0.24172 0.25778 0.26213 0.27649 0.28289 0.29326 0.31454 0.33812 0.34904 0.36786 0.37301 0.38477 0.39200 0.41800 0.43389 0.44822 0.47878 0.48989 0.50691 0.52033 0.52661 0.56041 0.56722 0.60191 0.63622 0.65423 0.68960 0.71307 0.72108 0.75030 0.77547 0.79188 0.80484 0.86121 0.88485 0.89965 0.94922 0.95854 0.97043 1.01197 1.03278 1.03783 1.04254 1.05656 1.07482 1.09053 1.10102 1.11358 1.12205 1.16140 1.16697 1.20579 1.21910 1.26972 1.28384 1.29792 1.33190 1.44984 1.64615 4.62912 4.68490 4.71217 5.89009 5.90982 5.91912 6.20304 8.60164 22.45372 22.52984 22.59119 22.63125 22.64044 22.65016 22.66877 41.43364 41.48403 166.56377 217.46323 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl P O O C C C C C C C H H H H H H H H H H H H H H H H -0.235860 1.036981 -0.536537 -0.569995 0.312730 0.020972 -0.714646 -0.735905 -0.730215 -0.733628 -0.876731 0.240273 0.226370 0.209938 0.219652 0.236268 0.210164 0.213404 0.219158 0.217201 0.216249 0.243212 0.222022 0.237005 0.284237 0.286569 0.281114 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl P O O C C C C C C C -0.235860 1.036981 -0.536537 -0.569995 0.312730 0.261244 -0.058686 -0.076069 -0.077607 -0.031389 -0.024811 0.00000 -8.76889706e-01 -4.05470942e-01 1.08342542e+00 1.35637070e+02 4.63516762e+00 1.19276374e+02 3.47910813e+00 4.24862184e-01 9.97694425e+01 -0.2185 -0.0026 -0.0018 -0.0011 7.5935 16.2561 34.4001 48.5916 62.0289 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6509 48.2535 61.9987 117.6577 127.5573 173.1405 176.0795 180.5798 206.6069 218.1911 229.8780 239.8045 250.8169 273.1297 292.4818 323.9768 355.7004 358.6244 371.2313 409.6614 433.1602 460.7217 517.2027 672.3056 717.0128 735.7199 856.5398 870.2894 928.8517 931.4419 944.9525 945.5273 963.1421 988.9697 1003.5113 1036.2804 1063.5735 1077.3600 1122.1575 1211.7967 1226.0554 1268.8021 1316.8657 1339.2177 1347.1822 1375.8255 1376.2273 1395.3478 1404.4146 1429.7312 1432.9348 1456.8183 1464.5632 1466.2765 1468.7451 1479.0407 1485.4253 1492.9667 1499.9121 2973.4588 2977.1121 2980.2457 2983.1569 3000.5129 3027.5710 3067.6159 3070.4349 3074.1130 3078.5702 3082.5599 3086.4058 3096.6782 3107.2232 3150.0782 3162.6601 4.4291 3.5905 3.8157 3.8582 4.4761 1.4535 1.0310 2.0321 2.2413 1.9009 1.2070 1.2150 4.2761 2.5828 1.7008 3.2987 2.5672 2.7522 4.0889 6.5477 3.2349 3.0544 2.8008 5.3676 3.0549 4.3304 3.9005 2.7127 1.6650 1.6520 1.3073 1.3905 1.3255 1.4663 1.4682 1.6748 4.5604 1.4712 2.4925 2.3425 2.8940 3.0322 1.2878 1.3503 1.1630 1.2082 1.1955 1.2220 1.2007 1.0443 1.0449 1.0497 1.0477 1.0522 1.0486 1.0499 1.0523 1.0525 1.0652 1.0358 1.0357 1.0662 1.0535 1.0365 1.0312 1.0996 1.0997 1.0998 1.0988 1.0994 1.0989 1.0987 1.1001 1.1024 1.1027 0.0019 0.0049 0.0086 0.0315 0.0429 0.0257 0.0188 0.0390 0.0564 0.0533 0.0376 0.0412 0.1585 0.1135 0.0857 0.2040 0.1914 0.2086 0.3320 0.6474 0.3576 0.3820 0.4414 1.4294 0.9253 1.3810 1.6860 1.2105 0.8464 0.8445 0.6878 0.7324 0.7244 0.8450 0.8711 1.0597 3.0394 1.0061 1.8492 2.0267 2.5631 2.8760 1.3157 1.4268 1.2436 1.3474 1.3341 1.4018 1.3954 1.2577 1.2641 1.3126 1.3240 1.3329 1.3328 1.3532 1.3680 1.3823 1.4119 5.3957 5.4087 5.5793 5.5237 5.4981 5.5692 6.0966 6.1083 6.1236 6.1357 6.1549 6.1675 6.2075 6.2580 6.4453 6.4985 1.8537 0.3259 0.8059 10.4196 0.1198 1.1908 0.0731 2.0394 3.7689 0.3576 0.4656 0.5598 1.7874 0.5532 0.5007 12.7303 1.0226 6.7054 27.1163 75.4590 24.4559 5.7321 15.8706 25.0374 1.6186 26.7845 160.2456 169.4819 2.3409 1.2268 2.3171 5.8764 56.7216 16.6951 11.4347 30.8884 90.3675 46.9164 15.9603 14.7322 3.7405 3.2900 6.8274 3.9560 18.0067 21.4027 17.3631 36.5989 15.9232 10.9975 12.0737 0.2748 2.4376 6.4404 3.9075 18.9231 15.8918 4.6527 24.1867 27.7646 32.7452 14.9355 11.9010 14.6624 0.2661 7.4670 9.4047 28.3296 72.1978 21.4719 63.1214 19.0133 19.2926 0.4921 0.1752 17 15 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.06 -0.01 0.16 0.01 0.04 -0.05 -0.01 0.00 -0.07 0.04 0.15 -0.10 -0.03 -0.02 0.05 -0.03 -0.05 -0.09 -0.06 -0.06 0.17 0.04 0.11 0.06 -0.07 -0.09 0.04 0.00 -0.01 -0.23 -0.06 -0.09 -0.10 -0.07 -0.16 -0.09 -0.15 -0.16 0.14 -0.06 -0.06 0.29 -0.02 0.00 0.16 0.08 0.18 0.06 0.06 0.11 0.17 0.04 0.14 -0.02 -0.07 -0.07 0.16 -0.03 -0.05 -0.05 -0.13 -0.21 0.02 0.00 -0.04 -0.29 0.00 -0.05 -0.27 0.02 0.09 -0.23 -0.06 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