Gaussian 09 GINC-KIMIK2154 CBGUSER 000156708 EM64L-G09RevD.01 31-Aug-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 263.03589999999986 0 1 AuxInfo=1/0/N:12,15,13,10,11,7,8,17,14,16,9,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:25ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s7;s3s5s6;s5;s8;s8;s10;s1s11;s12;s4s6s13;s2s14s15;s7;s7;s10;s11;s12;s6;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29229.inp" -scrdir="/scratch/" chk=000156708.chk nprocshared=12 mem=21GB #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 000156708 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 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 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 R26 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 15 15 14 17 9 16 7 9 10 9 16 23 8 18 19 11 12 13 20 14 21 15 22 16 24 17 17 25 1.729 1.7286 1.2329 1.2273 1.4581 1.4035 1.3797 1.4013 1.3862 1.0162 1.5014 1.0977 1.098 1.3898 1.3899 1.3346 1.0847 1.3948 1.0869 1.3948 1.0864 1.4767 1.083 1.3948 1.3948 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 9 16 5 5 5 8 8 18 7 7 11 3 3 5 5 5 13 8 8 14 8 8 15 10 10 16 1 1 11 12 12 17 4 4 6 2 2 14 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 10 10 16 23 23 8 18 19 18 19 19 11 12 12 5 6 6 13 20 20 14 21 21 15 22 22 16 24 24 11 17 17 17 25 25 6 13 13 14 15 15 119.1633 119.1667 121.6701 126.7942 116.5044 116.7014 111.978 109.2415 109.6422 109.578 110.7635 105.4196 119.6523 119.6206 120.7271 124.5032 121.1057 114.3911 123.2519 116.5733 120.1747 119.6385 120.2675 120.0926 119.6263 121.0665 119.307 119.2594 121.9625 118.7781 117.8345 122.1669 119.9985 120.0088 119.0145 120.9767 124.4811 120.8856 114.6333 122.1803 117.819 120.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 7 7 10 10 7 7 9 9 16 16 23 23 9 9 23 23 5 5 18 18 19 19 7 7 12 12 7 7 11 11 5 5 20 20 8 8 21 21 8 8 22 22 10 10 24 24 1 1 11 11 12 12 25 25 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 16 16 16 16 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 18 19 8 18 19 3 6 3 6 13 20 13 20 3 5 3 5 4 13 4 13 11 12 11 12 11 12 14 21 14 21 15 22 15 22 16 24 16 24 1 17 1 17 17 25 17 25 4 6 4 6 2 15 2 15 2 14 2 14 89.9979 -31.5761 -146.6381 -89.9974 148.4286 33.3666 0.1087 -179.9445 -179.8962 0.0507 179.9492 -0.1507 -0.0459 179.8541 179.9092 -0.0396 -0.0598 179.9914 179.9906 0.0193 -0.0404 179.9882 -89.9695 90.0007 31.4108 -148.6189 147.3008 -32.729 179.9604 -0.4596 -0.0095 179.5704 -179.971 0.1642 -0.0011 -179.8659 0.0226 179.9658 -179.874 0.0692 -179.9711 0.0153 0.4482 -179.5654 0.0059 -179.9727 179.8731 -0.1056 -179.9812 -0.0087 0.0738 -179.9537 -0.0167 179.9752 179.9975 -0.0106 179.9922 -0.0001 -0.0296 179.9781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8001 NPrTT= 40282 LenC2= 6917 LenP2D= 22659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.52D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00768 0.01420 0.01565 0.01628 0.01686 0.01779 0.02019 0.02149 0.02156 0.02158 0.02159 0.02167 0.02179 0.02185 0.02197 0.02227 0.02500 0.03824 0.04128 0.05719 0.06724 0.10102 0.12739 0.13408 0.15880 0.15983 0.16004 0.16025 0.16044 0.20551 0.22058 0.22496 0.22774 0.23578 0.23969 0.24576 0.24771 0.24895 0.24987 0.25214 0.25477 0.26206 0.28841 0.32585 0.32946 0.33965 0.34074 0.34183 0.35150 0.35202 0.35261 0.35493 0.35651 0.35995 0.38956 0.42496 0.43060 0.43195 0.43838 0.45023 0.46437 0.46701 0.47691 0.48286 0.50275 0.57931 0.86349 0.90105 RFO step: Lambda=-4.41402866D-07. 1 2 0.00139756 0.00000092 0.00000066 0.00000036 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 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 3.41739 3.41683 2.38650 2.38476 2.81844 2.68590 2.63199 2.64381 2.71125 1.93798 2.87947 2.08449 2.08628 2.67838 2.67502 2.59426 2.06706 2.66016 2.06970 2.66754 2.07156 2.76449 2.05991 2.67161 2.66357 2.06688 2.05129 2.11153 2.11965 2.23785 2.01572 2.02943 1.97648 1.84816 1.88039 1.92818 1.93082 1.89628 2.08999 2.11188 2.08131 2.13992 2.15333 1.98993 2.14649 2.01204 2.12466 2.09654 2.09577 2.09087 2.10489 2.09843 2.07983 2.09943 2.12139 2.06237 2.07052 2.11244 2.10021 2.09115 2.10998 2.08206 2.09724 2.21368 1.97227 2.11855 2.07240 2.09223 1.70264 -0.41282 -2.43937 -1.39876 2.76897 0.74241 -0.00243 3.13834 3.09878 -0.04364 3.13269 -0.00962 0.03288 -3.10943 -3.11025 0.03218 0.00960 -3.13116 3.13266 -0.00705 0.01295 -3.12675 -1.23882 1.90601 0.83091 -2.30744 2.93141 -0.20694 3.13449 -0.01326 -0.01029 3.12514 -3.13763 0.01330 0.00719 -3.12506 -0.00468 3.13396 3.13768 -0.00687 3.14106 0.00578 0.00561 -3.12967 0.00048 -3.13927 3.13283 -0.00691 3.13552 -0.00811 -0.00321 3.13633 0.00494 -3.13315 3.14007 0.00197 3.13991 -0.00509 -0.00350 3.13469 0.00017 0.00018 0.00009 0.00011 0.00011 -0.00009 -0.00001 -0.00005 -0.00008 -0.00003 -0.00006 -0.00004 -0.00002 0.00004 -0.00007 -0.00006 -0.00002 -0.00008 -0.00002 -0.00001 -0.00001 -0.00006 -0.00001 -0.00013 -0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00005 0.00003 0.00002 -0.00004 -0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00006 0.00001 0.00005 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00004 -0.00006 0.00004 0.00002 0.00002 -0.00006 0.00004 0.00000 -0.00006 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00005 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00005 -0.00004 0.00005 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00041 0.00044 0.00009 0.00018 0.00022 -0.00001 0.00005 -0.00008 -0.00006 -0.00001 0.00000 -0.00007 -0.00002 0.00004 0.00002 -0.00004 -0.00001 -0.00006 0.00001 -0.00009 0.00002 -0.00020 0.00001 -0.00010 -0.00002 -0.00001 -0.00011 0.00014 -0.00004 -0.00010 -0.00009 0.00019 -0.00002 0.00004 -0.00028 0.00002 -0.00005 0.00030 -0.00005 0.00006 -0.00001 0.00004 -0.00015 0.00010 -0.00008 -0.00010 0.00018 -0.00005 -0.00005 0.00010 0.00004 -0.00003 -0.00002 0.00008 -0.00006 -0.00002 0.00000 -0.00002 0.00002 -0.00008 0.00018 -0.00011 -0.00010 0.00003 0.00007 -0.00001 -0.00006 0.00008 -0.00252 -0.00256 -0.00279 -0.00236 -0.00240 -0.00263 -0.00038 0.00135 -0.00054 0.00120 -0.00078 -0.00080 -0.00062 -0.00064 0.00065 -0.00110 0.00087 -0.00087 0.00036 0.00035 0.00013 0.00012 -0.00319 -0.00315 -0.00313 -0.00310 -0.00278 -0.00274 0.00010 0.00067 0.00007 0.00063 0.00000 0.00003 0.00004 0.00007 -0.00023 -0.00004 -0.00021 -0.00002 -0.00011 -0.00010 -0.00067 -0.00067 -0.00011 -0.00009 -0.00014 -0.00012 0.00035 0.00036 0.00017 0.00018 -0.00001 0.00004 -0.00002 0.00003 0.00012 0.00008 0.00010 0.00006 0.00028 0.00032 0.00007 0.00006 0.00017 -0.00025 0.00002 0.00001 -0.00019 -0.00006 -0.00012 -0.00005 -0.00002 0.00009 -0.00012 -0.00005 -0.00004 -0.00011 -0.00004 0.00007 -0.00002 0.00000 -0.00003 -0.00019 -0.00006 -0.00006 -0.00003 -0.00004 0.00006 -0.00014 0.00014 0.00000 -0.00022 -0.00036 0.00019 0.00010 0.00019 0.00009 0.00001 -0.00012 0.00010 -0.00021 0.00013 0.00008 -0.00009 0.00005 0.00004 -0.00020 0.00001 0.00019 0.00004 -0.00009 0.00005 -0.00004 -0.00005 0.00008 -0.00011 0.00000 0.00011 -0.00019 0.00009 0.00011 0.00015 -0.00027 0.00012 0.00002 -0.00016 0.00014 0.00154 0.00179 0.00177 0.00185 0.00209 0.00208 -0.00012 0.00011 -0.00043 -0.00020 -0.00002 -0.00008 0.00029 0.00024 0.00022 -0.00001 0.00038 0.00014 0.00022 0.00013 0.00006 -0.00003 0.00225 0.00219 0.00171 0.00166 0.00202 0.00196 -0.00013 -0.00055 -0.00007 -0.00050 0.00011 0.00013 0.00006 0.00008 -0.00016 -0.00016 -0.00010 -0.00010 -0.00001 0.00004 0.00042 0.00047 -0.00001 0.00002 -0.00003 0.00000 -0.00014 -0.00004 -0.00014 -0.00004 0.00013 0.00006 0.00008 0.00001 -0.00009 -0.00002 -0.00012 -0.00005 0.00069 0.00076 0.00015 0.00024 0.00039 -0.00026 0.00007 -0.00006 -0.00024 -0.00006 -0.00013 -0.00012 -0.00004 0.00013 -0.00010 -0.00009 -0.00005 -0.00016 -0.00003 -0.00002 0.00000 -0.00020 -0.00002 -0.00029 -0.00007 -0.00006 -0.00013 0.00009 0.00002 -0.00023 0.00005 0.00019 -0.00024 -0.00032 -0.00009 0.00012 0.00015 0.00039 -0.00004 -0.00006 0.00010 -0.00017 -0.00001 0.00018 -0.00017 -0.00005 0.00021 -0.00025 -0.00004 0.00029 0.00008 -0.00012 0.00004 0.00004 -0.00011 0.00006 -0.00011 -0.00002 0.00013 -0.00027 0.00027 0.00000 0.00006 -0.00024 0.00019 0.00001 -0.00022 0.00021 -0.00098 -0.00077 -0.00102 -0.00052 -0.00031 -0.00056 -0.00051 0.00145 -0.00097 0.00099 -0.00081 -0.00088 -0.00032 -0.00040 0.00086 -0.00111 0.00125 -0.00073 0.00058 0.00048 0.00020 0.00009 -0.00094 -0.00096 -0.00142 -0.00144 -0.00076 -0.00078 -0.00003 0.00011 -0.00001 0.00013 0.00011 0.00017 0.00009 0.00015 -0.00038 -0.00020 -0.00031 -0.00012 -0.00012 -0.00005 -0.00026 -0.00020 -0.00011 -0.00007 -0.00017 -0.00012 0.00021 0.00032 0.00003 0.00014 0.00012 0.00010 0.00006 0.00003 0.00002 0.00005 -0.00002 0.00000 3.41808 3.41759 2.38666 2.38500 2.81883 2.68564 2.63206 2.64375 2.71101 1.93792 2.87935 2.08437 2.08624 2.67852 2.67492 2.59416 2.06701 2.66000 2.06967 2.66752 2.07156 2.76429 2.05990 2.67132 2.66350 2.06682 2.05115 2.11162 2.11967 2.23761 2.01576 2.02963 1.97623 1.84784 1.88030 1.92830 1.93097 1.89667 2.08995 2.11182 2.08141 2.13975 2.15332 1.99011 2.14632 2.01199 2.12487 2.09629 2.09573 2.09115 2.10497 2.09831 2.07987 2.09947 2.12128 2.06243 2.07041 2.11242 2.10033 2.09088 2.11025 2.08206 2.09729 2.21344 1.97245 2.11856 2.07218 2.09245 1.70166 -0.41359 -2.44039 -1.39928 2.76866 0.74186 -0.00293 3.13980 3.09781 -0.04265 3.13188 -0.01050 0.03255 -3.10983 -3.10938 0.03107 0.01085 -3.13189 3.13324 -0.00657 0.01315 -3.12666 -1.23976 1.90505 0.82948 -2.30889 2.93065 -0.20772 3.13446 -0.01315 -0.01030 3.12528 -3.13752 0.01347 0.00728 -3.12492 -0.00506 3.13377 3.13737 -0.00699 3.14094 0.00573 0.00535 -3.12987 0.00036 -3.13933 3.13266 -0.00703 3.13573 -0.00779 -0.00319 3.13647 0.00507 -3.13306 3.14013 0.00201 3.13993 -0.00504 -0.00353 3.13469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000042 0.004629 0.001398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.545478e-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 3 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 15 15 14 17 9 16 7 9 10 9 16 23 8 18 19 11 12 13 20 14 21 15 22 16 24 17 17 25 1.8084 1.8081 1.2629 1.262 1.4915 1.4213 1.3928 1.399 1.4347 1.0255 1.5238 1.1031 1.104 1.4173 1.4156 1.3728 1.0938 1.4077 1.0952 1.4116 1.0962 1.4629 1.0901 1.4138 1.4095 1.0937 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 7 9 9 9 16 5 5 5 8 8 18 7 7 11 3 3 5 5 5 13 8 8 14 8 8 15 10 10 16 1 1 11 12 12 17 4 4 6 2 2 14 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 10 10 16 23 23 8 18 19 18 19 19 11 12 12 5 6 6 13 20 20 14 21 21 15 22 22 16 24 24 11 17 17 17 25 25 6 13 13 14 15 15 117.5301 120.9817 121.4469 128.2192 115.4921 116.278 113.2437 105.8916 107.7386 110.4763 110.628 108.6489 119.7476 121.0016 119.2505 122.6086 123.377 114.0144 122.9848 115.2814 121.7338 120.1226 120.0785 119.7979 120.6012 120.2312 119.1655 120.2883 121.5464 118.1651 118.632 121.0339 120.3331 119.8138 120.8927 119.2934 120.1628 126.8344 113.0027 121.3839 118.7396 119.8761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 9 9 9 10 10 10 7 7 10 10 7 7 9 9 16 16 23 23 9 9 23 23 5 5 18 18 19 19 7 7 12 12 7 7 11 11 5 5 20 20 8 8 21 21 8 8 22 22 10 10 24 24 1 1 11 11 12 12 25 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 16 16 16 16 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 18 19 8 18 19 3 6 3 6 13 20 13 20 3 5 3 5 4 13 4 13 11 12 11 12 11 12 14 21 14 21 15 22 15 22 16 24 16 24 1 17 1 17 17 25 17 25 4 6 4 6 2 15 2 15 2 14 2 97.5541 -23.6528 -139.7657 -80.143 158.6501 42.5372 -0.1389 179.8137 177.5468 -2.5006 179.49 -0.551 1.8838 -178.1571 -178.204 1.8438 0.5503 -179.402 179.4879 -0.4037 0.742 -179.1496 -70.9793 109.2066 47.6074 -132.2068 167.9575 -11.8566 179.593 -0.7599 -0.5896 179.0575 -179.7729 0.7621 0.412 -179.053 -0.2679 179.5629 179.7756 -0.3935 179.9694 0.3311 0.3213 -179.3169 0.0273 -179.8668 179.4979 -0.3962 179.6523 -0.4648 -0.1842 179.6987 0.2832 -179.5164 179.9127 0.113 179.9036 -0.2915 -0.2007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 263.03589999999986 AuxInfo=1/0/N:12,15,13,10,11,7,8,17,14,16,9,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:25ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s7;s3s5s6;s5;s8;s8;s10;s1s11;s12;s4s6s13;s2s14s15;s7;s7;s10;s11;s12;s6;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.235933 0.000000 5.219511 7.181806 0.000000 8.700927 9.540717 4.609263 0.000000 5.803675 6.691853 2.334546 4.043294 0.000000 6.786305 8.117013 2.295338 2.313926 2.357445 0.000000 5.174155 6.008625 2.824137 5.500947 1.458117 3.708143 0.000000 3.979870 4.507348 3.468095 6.219890 2.453352 4.469614 1.501400 0.000000 5.760545 7.209805 1.232899 3.616819 1.403476 1.401254 2.467854 3.278962 0.000000 6.807813 7.176685 3.575621 3.539788 1.379729 2.708456 2.447585 3.261749 2.430379 0.000000 2.680847 4.026361 3.348987 6.766892 3.280840 4.807294 2.500096 1.389813 3.589873 4.317346 0.000000 4.518044 3.986760 4.740989 6.724491 3.280781 5.335742 2.499796 1.389933 4.336992 3.580200 2.416101 0.000000 7.675259 8.071239 4.082163 2.355338 2.388355 2.410076 3.697761 4.451408 2.849472 1.334621 5.359800 4.737868 0.000000 1.728976 2.738955 4.575602 7.718010 4.509453 5.903172 3.781758 2.407162 4.813742 5.376872 1.394822 2.789829 6.354830 0.000000 4.026606 2.680332 5.674180 7.680954 4.509387 6.340952 3.781456 2.407088 5.393885 4.805167 2.789615 1.394789 5.839938 2.415905 0.000000 7.707845 8.575748 3.594178 1.227341 2.816113 1.386191 4.273963 5.031787 2.492352 2.426580 5.627385 5.599012 1.476674 6.646001 6.622062 0.000000 2.739093 1.728629 5.605947 8.134603 5.012053 6.587627 4.280893 2.779493 5.592480 5.579976 2.415869 2.415990 6.563014 1.394805 1.394832 7.089583 0.000000 5.136026 6.469074 2.493445 5.971380 2.094255 3.944393 1.097673 2.136253 2.584716 3.296136 2.633159 3.346252 4.436144 4.001540 4.502755 4.762587 4.762638 0.000000 6.010526 6.471004 3.792447 5.943381 2.099565 4.414207 1.098038 2.151460 3.315773 2.586118 3.353725 2.659163 3.897483 4.514970 4.025904 4.744942 4.781727 1.746858 0.000000 7.071340 7.028812 4.432438 4.446137 2.102188 3.792132 2.593354 3.270258 3.384513 1.084697 4.533244 3.224308 2.100733 5.494626 4.476316 3.423920 5.471256 3.569022 2.328214 0.000000 2.809436 4.894042 2.696088 6.701880 3.355112 4.549409 2.705340 2.153069 3.287074 4.597088 1.086896 3.400431 5.556584 2.155723 3.876494 5.583500 3.401468 2.435732 3.675405 4.996881 0.000000 5.604397 4.827018 5.234957 6.631422 3.366274 5.506619 2.718544 2.161126 4.629342 3.292315 3.405246 1.086357 4.445943 3.876126 2.146857 5.539538 3.395719 3.690189 2.481793 2.637579 4.303883 0.000000 7.051484 8.663905 2.495994 2.539796 3.272906 1.016247 4.521427 5.221377 2.065734 3.724703 5.344900 6.174582 3.332654 6.391821 7.100206 2.054329 7.195732 4.593407 5.297950 4.808284 4.930841 6.435562 0.000000 8.542992 8.629368 5.165151 2.630156 3.375714 3.393536 4.565243 5.249154 3.932508 2.117676 6.248148 5.304103 1.083047 7.157122 6.349820 2.212109 7.201770 5.376222 4.591062 2.453230 6.541247 4.841404 4.235904 0.000000 4.903542 2.824871 6.672292 8.258438 5.307528 7.139568 4.643057 3.386653 6.287317 5.375843 3.876738 2.144431 6.345052 3.407678 1.087237 7.257606 2.165342 5.440568 4.715287 4.889128 4.963598 2.453895 7.939703 6.697405 0.000000 0.7684306 0.1825302 0.1683148 -14.06274 -10.06242 -10.02196 -9.98502 -9.98418 -9.97943 -9.96927 -9.94125 -9.93782 -9.93393 -9.93276 -9.92475 -9.20471 -9.20326 -7.03034 -7.02892 -7.01661 -7.01576 -7.01518 -7.01427 -1.01903 -0.98259 -0.93030 -0.87837 -0.86694 -0.81428 -0.80024 -0.75461 -0.71954 -0.69957 -0.66471 -0.64507 -0.60789 -0.58961 -0.56015 -0.54311 -0.51698 -0.49215 -0.48208 -0.47121 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201 202 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72394 -100.72252 -18.76670 -18.74904 -14.08473 -14.06274 -10.06242 -10.02196 -9.98502 -9.98418 -9.97943 -9.96927 -9.94125 -9.93782 -9.93393 -9.93276 -9.92475 -9.20471 -9.20326 -7.03034 -7.02892 -7.01661 -7.01576 -7.01518 -7.01427 -1.01903 -0.98259 -0.93030 -0.87837 -0.86694 -0.81428 -0.80024 -0.75461 -0.71954 -0.69957 -0.66471 -0.64507 -0.60789 -0.58961 -0.56015 -0.54311 -0.51698 -0.49215 -0.48208 -0.47121 -0.45672 -0.43626 -0.42906 -0.41632 -0.41203 -0.40673 -0.39419 -0.39084 -0.37637 -0.37489 -0.36562 -0.36040 -0.34612 -0.32816 -0.32239 -0.31407 -0.29496 -0.27786 -0.26013 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4.145251 2.438474 2.430311 2.416386 3.789703 4.512870 2.882600 1.372822 5.133378 5.123456 0.000000 1.808406 2.816092 4.743802 7.606792 4.485647 5.879271 3.840288 2.448067 4.870986 5.199283 1.407696 2.815562 6.161668 0.000000 4.119929 2.776109 5.959165 8.178463 4.742058 6.729894 3.856984 2.455777 5.722587 5.016343 2.826799 1.411601 6.160846 2.443485 0.000000 7.414207 8.819190 3.694326 1.261961 2.870473 1.434733 4.361879 5.149206 2.549403 2.459779 5.461573 6.034824 1.462904 6.541077 7.033588 0.000000 2.811613 1.808110 5.863992 8.341714 5.126921 6.798979 4.356698 2.832989 5.812285 5.586820 2.447540 2.440851 6.618110 1.413755 1.409502 7.255101 0.000000 5.379432 6.633366 2.327385 6.003465 2.083778 3.875184 1.103062 2.171293 2.503823 3.348652 2.773914 3.344791 4.494880 4.129800 4.538659 4.786431 4.851979 0.000000 6.215438 6.635572 3.726198 6.064957 2.108700 4.407843 1.104010 2.173927 3.300283 2.675271 3.451373 2.658010 4.009879 4.615550 4.063715 4.817686 4.862317 1.792877 0.000000 6.787158 6.980844 4.459300 4.580901 2.106564 3.810957 2.643612 3.202148 3.407855 1.093840 4.286778 3.385593 2.158884 5.245027 4.546622 3.467850 5.356373 3.650001 2.451758 0.000000 2.889579 4.987085 2.636970 6.237839 3.136511 4.173455 2.748087 2.182751 3.048294 4.249274 1.095238 3.439335 5.127668 2.171056 3.921969 5.163051 3.437852 2.647545 3.803944 4.678594 0.000000 5.719894 4.944512 5.480068 7.404205 3.735355 6.032853 2.775672 2.183603 5.025518 3.822787 3.441561 1.096224 5.112735 3.911700 2.168537 6.198598 3.428945 3.640355 2.421335 3.098564 4.351824 0.000000 6.915980 9.023179 2.538484 2.528706 3.285855 1.025535 4.541982 5.349192 2.060113 3.744808 5.264708 6.567000 3.344969 6.412277 7.524092 2.100717 7.456030 4.500028 5.279626 4.836098 4.574209 6.956346 0.000000 8.102618 8.680403 5.235213 2.734419 3.419932 3.412874 4.664207 5.288773 3.972631 2.153771 5.982146 5.679413 1.090060 6.898933 6.645621 2.198571 7.198329 5.458017 4.727986 2.518469 6.083083 5.544967 4.261885 0.000000 4.977521 2.884034 7.002268 8.965182 5.622605 7.660695 4.741922 3.450943 6.699184 5.725475 3.920470 2.185018 6.846454 3.430430 1.093745 7.841796 2.166002 5.471905 4.761738 5.096143 5.015594 2.507470 8.495906 7.201032 0.000000 0.7266403 0.1764102 0.1648508 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= 191 191 192 192 192 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 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= 8001 NPrTT= 40282 LenC2= 6881 LenP2D= 22437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.13D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1602.62690361216 -1601.70554121441 0.921362397749 -1602.39829024421 -0.692749029797 -1602.94529553685 -0.547005292645 -1602.90205211736 0.043243419487 -1602.98670862351 -0.084656506145 -1603.01870578423 -0.031997160720 -1603.02022825739 -0.001522473164 -1603.02040153913 -0.000173281733 -1603.02047044271 -0.000068903582 -1603.02047239828 -0.000001955572 -1603.02050456415 -0.000032165871 -1603.02050455565 0.000000008498 -1603.02050470249 -0.000000146839 -1603.02050498066 -0.000000278170 -1603.02050502723 -0.000000046567 -1603.02050502876 -0.000000001527 -1603.02050502881 -0.000000000048 -1603.02050502883 -0.000000000023 -1603.02050503 19 1.598487620650e+03 -6.482121806471e+03 1.929266764733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214524016. IVT= 144648 IEndB= 144648 NGot= 2818572288 MDV= 2608230885 LenX= 2608230885 LenY= 2608189640 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.64368944e-01 -1.40179129e+00 1.33278631e+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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.019418697 0.030826755 -0.011838436 -0.033608155 -0.002004958 -0.020126755 -0.021290577 0.032922664 0.013065400 0.044365614 0.012794625 -0.034389757 0.005556707 0.001139792 0.004792801 -0.005908934 0.006193018 0.003948490 -0.007459860 0.008034939 0.014176234 0.012439235 0.000678824 0.010869789 0.015408677 -0.016955615 -0.010181596 -0.016259305 -0.011354662 0.012574598 -0.001398634 0.007581605 0.000821893 -0.004526480 -0.011115989 -0.002764062 0.018863708 0.008856359 -0.015386398 0.011840075 -0.010115046 0.006518252 0.003355041 -0.012019478 0.001496985 -0.020788034 -0.040885069 0.018869235 0.013232353 -0.004472884 0.007741485 0.003110858 0.005441416 -0.000788049 0.003245922 -0.005355095 -0.000404207 -0.005268394 -0.003092841 0.004460844 0.002358310 0.004524546 0.000150239 0.002796348 -0.004936105 0.002615435 0.000486129 0.008014282 -0.001237451 0.003682261 -0.002199448 -0.002284690 -0.004814168 -0.002501635 -0.002700276 0.044365614 0.013815807 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1603.03918481684 -1603.03932665655 -0.000141839714 -1603.03931992021 0.000006736339 -1603.03932793981 -0.000008019599 -1603.03944894035 -0.000121000543 -1603.03944899111 -0.000000050755 -1603.03944907414 -0.000000083027 -1603.03944927523 -0.000000201093 -1603.03944932803 -0.000000052803 -1603.03944933075 -0.000000002717 -1603.03944933094 -0.000000000195 -1603.03944933094 0.000000000005 -1603.03944933097 -0.000000000028 -1603.03944933 13 1.597300776275e+03 -6.432104449760e+03 1.904969654106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214524016. IVT= 144648 IEndB= 144648 NGot= 2818572288 MDV= 2608230885 LenX= 2608230885 LenY= 2608189640 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.724006 -100.721711 -18.768911 -18.756470 -14.091129 -14.066596 -10.065099 -10.030293 -9.996212 -9.995494 -9.992396 -9.977406 -9.954626 -9.947993 -9.945148 -9.943138 -9.936815 -9.202918 -9.200627 -7.029060 -7.026800 -7.014901 -7.014218 -7.012616 -7.011882 -1.005357 -0.966953 -0.919971 -0.868934 -0.849365 -0.794658 -0.790668 -0.751878 -0.719068 -0.699973 -0.663115 -0.648359 -0.603818 -0.587571 -0.561486 -0.535996 -0.516127 -0.489051 -0.477123 -0.466728 -0.450678 -0.435289 -0.426417 -0.413507 -0.409283 -0.408484 -0.397502 -0.386117 -0.376482 -0.370598 -0.367866 -0.358666 -0.347734 -0.328112 -0.313712 -0.310231 -0.295195 -0.275850 -0.259239 -0.258468 -0.251831 -0.239819 -0.229620 -0.225599 -0.093792 -0.079339 -0.073009 -0.057244 -0.051891 0.001585 0.037681 0.043603 0.059791 0.063481 0.077062 0.085305 0.087027 0.106889 0.114396 0.119109 0.134496 0.141254 0.144203 0.168415 0.171029 0.181229 0.190138 0.197977 0.220007 0.228948 0.240725 0.248306 0.264267 0.269781 0.278007 0.288544 0.292646 0.296511 0.302099 0.305879 0.312084 0.324276 0.327748 0.335088 0.336541 0.345866 0.356502 0.360925 0.368628 0.373953 0.378212 0.383757 0.392215 0.415039 0.430003 0.434738 0.446096 0.448502 0.469806 0.479455 0.490620 0.508594 0.511595 0.530170 0.538831 0.557648 0.581764 0.587996 0.597223 0.612930 0.626105 0.644079 0.658406 0.660670 0.697278 0.702125 0.708248 0.721531 0.741122 0.743688 0.760732 0.765281 0.774619 0.798030 0.811280 0.825033 0.839628 0.849601 0.880670 0.895280 0.924220 0.932788 0.948444 0.957570 0.976996 0.979190 1.012785 1.026976 1.079286 1.088295 1.121212 1.147756 1.150928 1.200921 1.239982 1.306041 1.332261 1.397525 1.404019 1.470178 1.676163 1.693509 5.839600 5.841992 5.876195 5.882025 5.904832 5.941004 8.729513 8.893342 22.233297 22.301641 22.371167 22.477010 22.490446 22.534679 22.581552 22.621202 22.651563 22.661324 22.749585 31.429091 31.458141 41.533618 41.544679 217.624697 217.806683 137.016865 137.016849 29.117404 29.117408 22.045145 22.043695 15.958900 15.958112 15.956051 15.955523 15.956044 15.956989 15.955421 15.954718 15.954809 15.953500 15.954044 21.398247 21.398251 20.478715 20.478672 20.497773 20.498206 20.497764 20.498259 2.256875 2.549753 2.199185 2.165280 1.926514 2.642820 2.129933 1.783946 1.920086 1.996553 1.933515 1.639492 1.878561 1.541538 1.736382 1.484911 1.495703 1.383076 1.357066 1.375974 1.530574 1.543008 1.654698 1.628539 1.709513 1.651084 1.501247 1.274949 1.737852 1.791373 2.275934 1.681809 1.549808 1.491024 1.955521 1.604357 2.280995 2.541185 2.238687 2.199165 1.650623 1.878487 1.839283 2.426147 1.809026 1.547055 1.611472 2.536907 2.325193 2.928425 1.994499 1.887497 1.449860 1.567916 1.464748 1.270020 1.863722 1.708181 1.723776 1.214810 1.574685 1.447391 1.684238 1.131675 1.558503 1.449178 1.541322 1.550588 1.476771 1.402899 1.875204 1.386040 1.529360 1.774742 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2017-08-31T09:46:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O N N C C C C C C C C C C C H H H H H H H H 0.036175 0.037708 -0.244990 -0.219431 -0.113498 -0.376859 -0.641208 0.584948 0.229673 -0.048010 -0.347864 -0.409857 -0.326757 -0.125107 -0.202715 0.120971 -0.145079 0.272149 0.244415 0.245222 0.303228 0.238039 0.362384 0.265116 0.261347 0.00000 -14.06660 -10.06510 -10.03029 -9.99621 -9.99549 -9.99240 -9.97741 -9.95463 -9.94799 -9.94515 -9.94314 -9.93682 -9.20292 -9.20063 -7.02906 -7.02680 -7.01490 -7.01422 -7.01262 -7.01188 -1.00536 -0.96695 -0.91997 -0.86893 -0.84937 -0.79466 -0.79067 -0.75188 -0.71907 -0.69997 -0.66312 -0.64836 -0.60382 -0.58757 -0.56149 -0.53600 -0.51613 -0.48905 -0.47712 -0.46673 -0.45068 -0.43529 -0.42642 -0.41351 -0.40928 -0.40848 -0.39750 -0.38612 -0.37648 -0.37060 -0.36787 -0.35867 -0.34773 -0.32811 -0.31371 -0.31023 -0.29519 -0.27585 -0.25924 -0.25847 -0.25183 -0.23982 -0.22962 -0.22560 -0.09379 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-0.32780 0.51583 0.89797 -2.31380 0.57289 0.80906 -2.37247 0.44125 -0.53629 2.51620 -1.01250 -0.13852 0.14043 -0.03340 0.00589 0.00443 0.04369 -0.07431 -0.07456 -0.23319 0.14334 -0.04257 0.02322 0.01190 -0.00135 0.02447 -0.14416 -0.09810 -0.00830 -0.03436 0.02533 0.08564 0.00282 -0.00592 0.00632 0.00202 -0.04950 0.02752 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97489 1.00981 1.09398 0.92232 1.80125 1.78849 1.79752 0.22730 0.22838 0.22789 0.90571 0.74260 0.85491 0.91289 0.67922 0.86415 0.74384 1.22400 0.97483 1.00995 1.09344 0.92111 1.78656 1.80349 1.79723 0.22863 0.22704 0.22792 0.71688 0.93549 0.85111 0.64934 0.94607 0.85896 1.13252 0.85918 0.97144 0.86570 1.17249 1.10115 1.10811 0.39237 0.28442 0.38240 1.13254 0.85915 0.97691 0.85577 1.02788 1.30951 1.03267 0.27310 0.44634 0.32336 1.15919 0.83106 0.82813 0.69402 1.03359 0.97014 1.08346 0.22739 0.02509 0.29799 1.15921 0.83105 0.83292 0.72967 1.03013 1.00417 1.07853 0.21421 0.20774 0.31076 1.17427 0.81416 0.72792 0.74655 0.79494 0.99921 0.86251 0.04290 0.30430 0.13193 1.17439 0.81403 0.75740 0.36424 0.86553 0.90360 0.81773 -0.07495 -0.26530 0.07481 1.17445 0.81442 0.79372 0.12220 0.83217 0.85837 0.81570 0.11781 0.10271 0.13162 1.17442 0.81420 0.77124 0.42828 0.88555 0.87392 0.82400 0.08369 0.06885 0.13332 1.17436 0.81397 0.75185 0.56181 0.87066 0.94132 0.80994 0.06499 0.20775 0.12980 1.17439 0.81406 0.75217 0.55780 0.87752 0.91429 0.82311 0.14345 0.15807 0.22832 1.17429 0.81423 0.74825 0.52931 0.87250 0.92162 0.85615 0.08016 0.12413 0.16897 1.17445 0.81391 0.74109 0.68681 0.90208 0.81148 0.83344 0.03267 -0.07941 0.16536 1.17438 0.81408 0.75488 0.51547 0.88831 0.91487 0.81177 0.09145 0.10491 0.12312 1.17456 0.81414 0.79554 0.23348 0.82590 0.87509 0.78582 0.09312 0.12668 0.12450 1.17446 0.81395 0.74308 0.67771 0.78563 0.92825 0.83153 0.02469 -0.02661 0.15953 0.50333 0.21726 0.51310 0.24565 0.51277 0.23624 0.50550 0.19362 0.51454 0.24581 0.48094 0.15513 0.50650 0.23433 0.51027 0.22830 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 Cl O O N N C C C C C C C C C C C H H H H H H H H 0.000853 0.004093 -0.269764 -0.237231 -0.150066 -0.398377 -0.598687 0.568509 0.236818 -0.057463 -0.326445 -0.443167 -0.289625 -0.081870 -0.193226 0.151166 -0.112226 0.279413 0.241248 0.250988 0.300875 0.239649 0.363932 0.259173 0.261430 0.00000 -4.81041454e-01 -1.71076666e+00 1.31808514e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2227 -4.3483 3.3502 5.6238 -138.1117 -105.6559 -115.3753 1.9433 5.3104 -5.7068 -18.3974 14.0584 4.3390 1.9433 5.3104 -5.7068 77.9576 -55.5911 68.0764 59.9692 -18.9679 76.7811 37.6080 -14.4715 11.1085 -1.4637 -7227.9141 -1114.6909 -823.6591 19.0795 -3.9619 -34.3855 25.5464 -219.9936 66.9867 -1151.8859 -1336.8604 -329.8224 29.7174 -127.4914 -32.0831 0 -1603.0394493 4.899E-9 9.636E-5 -13.6780241,10.4520822,3.2259419,1.4447946,3.9481433,-4.2428934 C01 [X(C11H8Cl2N2O2)] -0.4810415 -1.7107667 1.3180851 @ -0.000046754 0.000147530 -0.000068750 -0.000155789 -0.000023756 -0.000092194 -0.000108807 0.000068469 -0.000023488 0.000101105 -0.000012898 -0.000059082 0.000101310 0.000106650 -0.000121708 -0.000016073 0.000034711 -0.000072699 -0.000199397 -0.000025427 0.000140858 0.000009829 -0.000091958 0.000005905 0.000214927 -0.000217702 0.000131962 0.000016833 -0.000045460 -0.000045422 -0.000056621 0.000134954 -0.000083643 0.000033677 0.000075626 -0.000017278 0.000028944 0.000058970 -0.000009208 0.000040118 -0.000308935 0.000134024 -0.000074211 -0.000064276 -0.000030192 -0.000226152 0.000033452 0.000137748 0.000296481 0.000156962 0.000133450 0.000032159 -0.000019953 -0.000047004 0.000008432 -0.000007620 -0.000029760 0.000006164 0.000017413 -0.000007225 0.000008659 -0.000022713 0.000022081 0.000003066 0.000010079 -0.000003814 -0.000007045 -0.000031920 0.000011614 -0.000015624 0.000000107 0.000010759 0.000004769 0.000027695 -0.000016935 263.03589999999986 AuxInfo=1/0/N:12,15,13,10,11,7,8,17,14,16,9,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:25ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s7;s3s5s6;s5;s8;s8;s10;s1s11;s12;s4s6s13;s2s14s15;s7;s7;s10;s11;s12;s6;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000156708 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H8Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.03589999999986 0 1 AuxInfo=1/0/N:12,15,13,10,11,7,8,17,14,16,9,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:25ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s7;s3s5s6;s5;s8;s8;s10;s1s11;s12;s4s6s13;s2s14s15;s7;s7;s10;s11;s12;s6;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1134.inp" -scrdir="/scratch/" chk=000156708-Freq.chk nprocshared=8 mem=21GB #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 000156708 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 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 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000367 0.000107 0.091027 0.034250 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.097449e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1326.7945913966 202 464 202 69 69 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 0 263.03589999999986 AuxInfo=1/0/N:12,15,13,10,11,7,8,17,14,16,9,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:25ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s7;s3s5s6;s5;s8;s8;s10;s1s11;s12;s4s6s13;s2s14s15;s7;s7;s10;s11;s12;s6;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.287695 0.000000 5.394478 7.530003 0.000000 8.332249 9.826719 4.681768 0.000000 5.757842 6.887074 2.355762 4.129525 0.000000 6.621055 8.418924 2.344404 2.338906 2.365582 0.000000 5.309565 6.164612 2.803223 5.620658 1.491453 3.734353 0.000000 4.102142 4.640870 3.587122 6.374035 2.517934 4.579781 1.523752 0.000000 5.756830 7.514860 1.262882 3.661641 1.421319 1.399046 2.490825 3.402033 0.000000 6.557840 7.255829 3.615226 3.646757 1.392791 2.719328 2.510563 3.272364 2.454702 0.000000 2.773379 4.124537 3.435553 6.595687 3.196978 4.693460 2.544375 1.417338 3.562925 4.106949 0.000000 4.623737 4.096535 4.974855 7.240185 3.538086 5.715758 2.558822 1.415561 4.652408 3.862569 2.444047 0.000000 7.325355 8.193014 4.145251 2.438475 2.430311 2.416386 3.789703 4.512870 2.882599 1.372821 5.133377 5.123456 0.000000 1.808406 2.816092 4.743802 7.606792 4.485647 5.879270 3.840288 2.448067 4.870986 5.199283 1.407696 2.815562 6.161667 0.000000 4.119928 2.776109 5.959165 8.178463 4.742058 6.729893 3.856984 2.455776 5.722587 5.016343 2.826798 1.411600 6.160845 2.443485 0.000000 7.414207 8.819189 3.694327 1.261961 2.870473 1.434733 4.361878 5.149206 2.549403 2.459778 5.461573 6.034824 1.462904 6.541077 7.033588 0.000000 2.811612 1.808110 5.863992 8.341714 5.126921 6.798979 4.356698 2.832989 5.812285 5.586820 2.447540 2.440851 6.618109 1.413754 1.409502 7.255101 0.000000 5.379431 6.633366 2.327385 6.003465 2.083778 3.875184 1.103063 2.171294 2.503823 3.348653 2.773914 3.344791 4.494880 4.129800 4.538659 4.786431 4.851979 0.000000 6.215438 6.635572 3.726198 6.064957 2.108700 4.407843 1.104009 2.173927 3.300282 2.675271 3.451372 2.658010 4.009878 4.615550 4.063715 4.817686 4.862316 1.792877 0.000000 6.787158 6.980844 4.459300 4.580901 2.106564 3.810956 2.643611 3.202148 3.407854 1.093840 4.286778 3.385593 2.158883 5.245027 4.546622 3.467850 5.356373 3.650001 2.451758 0.000000 2.889579 4.987085 2.636970 6.237839 3.136511 4.173455 2.748087 2.182751 3.048294 4.249274 1.095238 3.439335 5.127668 2.171056 3.921968 5.163051 3.437851 2.647545 3.803944 4.678593 0.000000 5.719894 4.944512 5.480068 7.404205 3.735355 6.032852 2.775671 2.183603 5.025518 3.822787 3.441560 1.096224 5.112734 3.911700 2.168537 6.198597 3.428945 3.640355 2.421334 3.098564 4.351823 0.000000 6.915980 9.023180 2.538484 2.528706 3.285855 1.025536 4.541982 5.349193 2.060114 3.744808 5.264709 6.567001 3.344970 6.412277 7.524092 2.100717 7.456031 4.500029 5.279626 4.836099 4.574210 6.956346 0.000000 8.102619 8.680403 5.235213 2.734420 3.419932 3.412874 4.664206 5.288774 3.972631 2.153771 5.982146 5.679413 1.090060 6.898933 6.645621 2.198570 7.198330 5.458017 4.727986 2.518469 6.083083 5.544967 4.261885 0.000000 4.977521 2.884034 7.002269 8.965182 5.622606 7.660695 4.741922 3.450943 6.699184 5.725475 3.920470 2.185018 6.846453 3.430430 1.093746 7.841796 2.166002 5.471905 4.761738 5.096144 5.015594 2.507470 8.495907 7.201032 0.000000 C11H8Cl2N2O2 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 0 263.03589999999986 AuxInfo=1/0/N:12,15,13,10,11,7,8,17,14,16,9,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:25ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s7;s3s5s6;s5;s8;s8;s10;s1s11;s12;s4s6s13;s2s14s15;s7;s7;s10;s11;s12;s6;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7266403 0.1764102 0.1648508 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= 8001 NPrTT= 40282 LenC2= 6881 LenP2D= 22437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.13D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 194 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1602.66615965625 -1601.64256470626 1.023594949983 -1602.37593143393 -0.733366727669 -1602.96119275130 -0.585261317366 -1602.92047064614 0.040722105158 -1602.97990945340 -0.059438807261 -1603.03764466771 -0.057735214309 -1603.03912072476 -0.001476057052 -1603.03934791946 -0.000227194696 -1603.03944331897 -0.000095399508 -1603.03944800428 -0.000004685314 -1603.03945183842 -0.000003834134 -1603.03945132473 0.000000513681 -1603.03945214904 -0.000000824304 -1603.03945224600 -0.000000096966 -1603.03945233556 -0.000000089560 -1603.03945233981 -0.000000004248 -1603.03945233989 -0.000000000078 -1603.03945233991 -0.000000000024 -1603.03945233991 0.000000000005 -1603.03945234 20 1.597300645535e+03 -6.432104105401e+03 1.904969416129e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523536. IVT= 144168 IEndB= 144168 NGot= 2818572288 MDV= 2608231365 LenX= 2608231365 LenY= 2608190120 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= 20503 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= 2818571832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214387056. 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= 20503 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= 1.18D-14 1.28D-09 XBig12= 3.85D+02 1.02D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.18D-14 1.28D-09 XBig12= 1.25D+02 1.82D+00. 75 vectors produced by pass 2 Test12= 1.18D-14 1.28D-09 XBig12= 6.99D-01 1.06D-01. 75 vectors produced by pass 3 Test12= 1.18D-14 1.28D-09 XBig12= 1.12D-03 3.04D-03. 68 vectors produced by pass 4 Test12= 1.18D-14 1.28D-09 XBig12= 2.69D-07 4.03D-05. 14 vectors produced by pass 5 Test12= 1.18D-14 1.28D-09 XBig12= 3.15D-11 6.05D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.28D-09 XBig12= 4.62D-15 9.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 385 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.964 2.125 155.433 -4.609 1.884 109.397 349.100 6.543 323.266 -26.119 5.854 225.418 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1072.400S 2017-08-31T09:49:20.000+02:00 -100.72401 -100.72171 -18.76891 -18.75647 -14.09115 -14.06660 -10.06510 -10.03030 -9.99621 -9.99550 -9.99240 -9.97741 -9.95463 -9.94800 -9.94515 -9.94314 -9.93682 -9.20292 -9.20063 -7.02906 -7.02680 -7.01490 -7.01422 -7.01262 -7.01188 -1.00536 -0.96695 -0.91997 -0.86893 -0.84937 -0.79466 -0.79067 -0.75188 -0.71907 -0.69998 -0.66312 -0.64836 -0.60382 -0.58757 -0.56149 -0.53600 -0.51613 -0.48905 -0.47713 -0.46673 -0.45068 -0.43529 -0.42642 -0.41351 -0.40928 -0.40848 -0.39750 -0.38612 -0.37648 -0.37060 -0.36787 -0.35867 -0.34774 -0.32812 -0.31371 -0.31023 -0.29519 -0.27585 -0.25924 -0.25847 -0.25183 -0.23982 -0.22962 -0.22560 -0.09379 -0.07934 -0.07301 -0.05724 -0.05189 0.00158 0.03768 0.04360 0.05979 0.06348 0.07706 0.08530 0.08703 0.10689 0.11440 0.11911 0.13449 0.14125 0.14421 0.16842 0.17103 0.18122 0.19014 0.19795 0.21998 0.22893 0.24067 0.24823 0.26424 0.26977 0.27800 0.28853 0.29262 0.29650 0.30209 0.30588 0.31206 0.32428 0.32773 0.33505 0.33652 0.34587 0.35650 0.36091 0.36863 0.37397 0.37821 0.38375 0.39221 0.41501 0.43001 0.43473 0.44606 0.44846 0.46980 0.47945 0.49061 0.50856 0.51159 0.53018 0.53880 0.55763 0.58176 0.58799 0.59722 0.61294 0.62608 0.64408 0.65839 0.66067 0.69728 0.70211 0.70824 0.72158 0.74111 0.74370 0.76071 0.76529 0.77463 0.79805 0.81126 0.82504 0.83961 0.84962 0.88067 0.89528 0.92421 0.93277 0.94844 0.95755 0.97701 0.97920 1.01279 1.02699 1.07927 1.08828 1.12120 1.14776 1.15094 1.20089 1.23997 1.30605 1.33228 1.39750 1.40402 1.47016 1.67617 1.69353 5.83958 5.84200 5.87620 5.88202 5.90483 5.94098 8.72950 8.89333 22.23329 22.30164 22.37116 22.47701 22.49045 22.53468 22.58155 22.62120 22.65156 22.66132 22.74958 31.42908 31.45813 41.53362 41.54468 217.62469 217.80668 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 Cl O O N N C C C C C C C C C C C H H H H H H H H 0.000865 0.004078 -0.269793 -0.237225 -0.150035 -0.398270 -0.598592 0.568538 0.236710 -0.057510 -0.326437 -0.443256 -0.289540 -0.081919 -0.193205 0.151113 -0.112244 0.279395 0.241258 0.250984 0.300908 0.239665 0.363932 0.259160 0.261418 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O N N C C C C C C C C C C C 0.000865 0.004078 -0.269793 -0.237225 -0.150035 -0.034338 -0.077938 0.568538 0.236710 0.193473 -0.025529 -0.203590 -0.030380 -0.081919 0.068214 0.151113 -0.112244 0.00000 -3.98074828e-01 -2.03716455e+00 7.66678469e-01 2.01963797e+02 2.12534546e+00 1.55432681e+02 -4.60936259e+00 1.88379666e+00 1.09397037e+02 -7.4585 -3.5595 -0.0028 -0.0022 0.0013 3.4843 16.1346 29.2780 37.2572 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 15.8860 29.2576 37.2284 85.3809 118.8513 168.6502 172.1489 182.0335 186.1601 264.1437 298.9240 332.7959 360.0230 383.9373 407.5364 433.7191 437.7934 442.7257 491.4518 514.5696 574.7421 590.8338 644.4556 671.8858 684.4556 699.9666 714.1793 738.4055 769.3953 783.8031 806.2398 828.4652 862.6933 915.1908 931.1351 942.3075 952.3394 958.3251 1005.9996 1064.5196 1120.5298 1142.4854 1158.3611 1203.4184 1212.7907 1219.3492 1260.6758 1302.3900 1344.5856 1360.8428 1369.5285 1377.2640 1392.5868 1421.5227 1456.4221 1466.3058 1571.2415 1594.9774 1604.0617 1641.4031 1667.5573 3027.5053 3089.9379 3133.0927 3154.5137 3165.0043 3172.2115 3216.9468 3521.5252 8.4370 11.4428 8.1600 8.6035 6.8482 6.9486 8.3020 8.4084 24.4741 7.7861 7.4489 4.4237 5.8338 5.5144 3.3016 4.2940 5.2236 3.7642 5.6811 6.6077 5.8246 5.6487 6.0464 6.2247 2.9041 2.7973 3.5925 4.9650 1.9585 2.8584 1.9485 1.6967 3.9626 1.6123 2.3985 1.3158 1.5503 1.9174 5.6974 2.0432 2.0889 1.7163 3.8991 1.8633 2.1418 1.5471 1.4952 3.0836 1.7515 1.4761 2.8549 2.5765 2.1729 2.9733 2.1230 1.2692 7.4561 6.4900 5.4538 9.7132 6.0833 1.0602 1.1039 1.0902 1.0934 1.0915 1.0954 1.0972 1.0770 0.0013 0.0058 0.0067 0.0370 0.0570 0.1164 0.1450 0.1642 0.4997 0.3201 0.3922 0.2887 0.4455 0.4789 0.3231 0.4759 0.5899 0.4347 0.8084 1.0308 1.1336 1.1618 1.4796 1.6556 0.8016 0.8075 1.0796 1.5950 0.6831 1.0346 0.7462 0.6861 1.7376 0.7957 1.2252 0.6884 0.8284 1.0375 3.3972 1.3641 1.5453 1.3199 3.0825 1.5899 1.8561 1.3553 1.4001 3.0817 1.8657 1.6106 3.1549 2.8795 2.4828 3.5400 2.6533 1.6078 10.8454 9.7276 8.2678 15.4185 9.9667 5.7253 6.2100 6.3053 6.4105 6.4422 6.4947 6.6902 7.8694 0.6798 0.3703 3.0847 0.3109 0.8859 1.6634 4.4657 1.0959 0.2185 1.3759 1.5917 4.1085 13.0953 6.7700 5.4329 31.5083 8.8172 8.1059 13.3376 7.8543 15.7145 2.3227 11.5860 16.3041 20.5310 5.3219 7.9656 0.2158 37.8101 47.4547 115.0966 17.0472 19.5106 12.6123 16.9653 1.0409 1.8122 1.7753 37.5801 11.8688 28.5656 14.7415 10.9670 17.8495 106.8044 19.9276 7.3135 111.1543 69.7343 14.7284 12.2493 22.4473 19.2166 77.7473 67.9522 50.6223 18.7777 7.8185 15.1134 241.4466 798.9137 24.9909 3.9998 9.1019 3.0830 3.9287 2.7295 0.8541 60.7482 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.13 0.03 0.24 0.06 0.00 -0.10 -0.14 0.12 -0.24 0.04 -0.14 -0.02 0.02 0.00 0.02 -0.05 -0.01 -0.12 0.00 0.06 0.03 0.01 0.04 0.00 -0.06 0.04 -0.12 0.11 -0.09 0.15 -0.05 0.04 0.11 0.08 0.03 -0.13 0.12 -0.14 0.15 -0.04 0.03 0.09 0.10 0.02 -0.16 0.04 -0.10 0.00 0.04 0.02 -0.06 0.00 0.09 0.00 -0.01 0.07 0.07 0.17 -0.12 0.26 -0.10 0.05 0.21 0.13 0.03 -0.21 -0.11 0.03 -0.23 0.19 -0.21 0.25 0.16 0.01 -0.27 -0.06 0.00 -0.03 -0.20 0.02 0.23 -0.12 0.01 -0.15 0.35 -0.01 0.26 0.02 0.00 -0.13 0.10 0.01 0.04 -0.01 -0.03 -0.18 -0.01 -0.02 -0.17 -0.01 0.01 -0.09 0.14 0.00 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