Gaussian 09 GINC-KIMIK2024 CBGUSER 000227072 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 281.9070999999999 0 1 AuxInfo=1/0/N:11,14,10,15,8,13,12,9,7,4,3,2,1,6,5/CRV:4.3,6.3,7.3,14.1/rA:23ClClClClOO1CCCCCC3C3CC3HHHHHHHH/rB:;;;;;s1;s7;s2;s7s9;s8s9;s3s7;s4s9s12;s5s8;s5s6;s8;s10;s10;s11;s11;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25507.inp" -scrdir="/scratch/" chk=000227072.chk nprocshared=4 mem=7500MB #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 000227072 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 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 (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 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 14 14 15 7 9 12 13 14 15 15 8 10 12 11 14 16 10 11 13 17 18 19 20 13 21 22 23 1.7474 1.7446 1.6927 1.6921 1.4169 1.3641 1.221 1.5578 1.5402 1.5093 1.5641 1.5227 1.0999 1.5375 1.5491 1.5076 1.0991 1.0973 1.0961 1.0967 1.3377 1.0962 1.0956 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 1 1 1 8 8 10 7 7 7 11 11 14 2 2 2 10 10 11 7 7 7 9 9 17 8 8 8 9 9 19 3 3 7 4 4 9 5 5 5 8 8 21 5 5 6 5 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 8 10 12 10 12 12 11 14 16 14 16 16 10 11 13 11 13 13 9 17 18 17 18 18 9 19 20 19 20 20 7 13 13 9 12 12 8 21 22 21 22 22 6 23 23 115.8512 115.2365 113.1632 117.0554 100.0735 110.3112 98.4688 102.3165 115.7515 109.9444 113.2382 107.0199 108.1827 113.6952 115.038 117.2858 101.5267 98.7502 108.2948 93.2233 113.7653 113.5137 113.7459 113.3832 108.6972 102.6305 113.0512 109.3868 112.0542 111.5219 108.1589 124.3503 128.2004 107.3366 124.3458 128.215 107.3313 108.6737 109.5001 108.8254 109.8712 111.1898 108.7571 127.0842 108.5152 124.4006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 15 15 15 14 14 23 1 1 1 10 10 10 12 12 12 1 1 1 8 8 8 12 12 12 1 1 8 8 10 10 7 7 7 14 14 14 16 16 16 7 7 7 11 11 11 16 16 16 2 2 2 11 11 11 13 13 13 2 2 2 10 10 10 13 13 13 2 2 10 10 11 11 3 3 7 7 5 5 5 5 5 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 8 21 22 6 23 5 11 14 16 11 14 16 11 14 16 9 17 18 9 17 18 9 17 18 3 13 3 13 3 13 9 19 20 9 19 20 9 19 20 5 21 22 5 21 22 5 21 22 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 4 12 4 12 4 12 4 9 4 9 179.9969 -59.9826 58.7767 0.0053 -179.9786 -179.9815 160.9545 -75.4242 47.5049 39.2594 162.8807 -74.1903 -63.758 59.8632 -177.2077 177.6172 59.8756 -65.1241 -59.2209 -176.9626 58.0377 53.2919 -64.4497 170.5505 26.5566 -157.0318 -107.8328 68.5788 148.0636 -35.5247 -3.0076 117.8924 -121.5239 -128.2979 -7.3979 113.1858 112.5851 -126.5149 -5.9311 -178.1716 62.0388 -58.4137 -60.4697 179.7406 59.2882 57.9757 -61.814 177.7336 -178.1667 -60.4088 64.4651 57.6946 175.4525 -59.6736 -53.1314 64.6265 -170.4996 -157.6456 80.7719 -40.6424 -34.4194 -156.002 82.5838 68.9336 -52.649 -174.0633 -26.1792 157.3317 -148.6524 34.8584 106.0502 -70.439 0.3894 176.6998 -175.8404 0.47 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 138 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 35846 LenC2= 6556 LenP2D= 20653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.08D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00403 0.00449 0.01328 0.01469 0.01764 0.01842 0.02166 0.02178 0.02566 0.03544 0.03558 0.04019 0.04778 0.04824 0.05088 0.05128 0.05429 0.05614 0.05724 0.05819 0.06062 0.06645 0.06836 0.07987 0.08294 0.08602 0.09857 0.11097 0.11628 0.12178 0.13478 0.14214 0.16019 0.18804 0.19704 0.21861 0.22381 0.23754 0.23902 0.24261 0.24641 0.25566 0.26838 0.26913 0.27885 0.29002 0.29614 0.30295 0.30963 0.33650 0.33661 0.33859 0.33957 0.34018 0.34061 0.34131 0.34170 0.35327 0.36847 0.38736 0.52079 0.53284 0.94304 RFO step: Lambda=-4.18517244D-06. 1 2 3 0.00194119 0.00000269 0.00000000 0.00000250 0.00000087 0.00000087 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.51081 3.50660 3.36556 3.36033 2.82557 2.62711 2.35242 2.98681 2.94141 2.89738 2.98181 2.88407 2.08802 2.93814 2.96578 2.89832 2.07642 2.08246 2.08186 2.08186 2.57411 2.08771 2.08702 2.08965 2.02427 1.98197 2.01785 2.01724 1.76433 1.89868 1.75499 1.77553 1.99420 1.87475 2.00691 1.91770 1.88898 2.01946 1.98877 2.01524 1.77883 1.75419 1.87848 1.60468 1.97182 1.97397 1.97740 1.97183 1.94264 1.78735 1.96943 1.94326 1.94946 1.92144 1.89192 2.17768 2.23413 1.85867 2.17318 2.23394 1.86146 1.83897 1.90067 1.89609 1.95581 1.97411 1.89570 2.18846 1.89130 2.20342 -3.13580 -1.03472 1.02714 -0.00249 3.13814 3.14046 2.85089 -1.25889 0.83665 0.67839 2.85179 -1.33585 -1.15937 1.01403 3.10957 3.10088 1.06982 -1.15691 -1.03436 -3.06542 0.99104 0.91580 -1.11527 2.94119 0.50262 -2.79817 -1.75086 1.23154 2.68812 -0.61267 -0.03063 2.06768 -2.08344 -2.19549 -0.09718 2.03489 1.95180 -2.23307 -0.10100 3.06283 0.99841 -1.15164 -1.17601 3.04275 0.89270 0.97526 -1.08916 3.04397 -3.09725 -1.07102 1.15869 1.01829 3.04452 -1.00897 -0.91431 1.11192 -2.94156 -2.81653 1.35453 -0.74824 -0.62844 -2.74056 1.43986 1.20813 -0.90399 -3.00676 -0.51436 2.79774 -2.70016 0.61193 1.72911 -1.24198 0.01317 2.97641 -2.96240 0.00084 -0.00036 -0.00022 -0.00072 -0.00059 0.00063 -0.00023 -0.00015 0.00005 0.00010 -0.00020 0.00024 0.00014 -0.00001 0.00028 0.00005 -0.00014 0.00013 0.00007 0.00007 0.00003 0.00019 0.00002 0.00000 0.00007 -0.00012 0.00001 -0.00009 0.00003 0.00009 -0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00005 -0.00001 0.00002 0.00005 0.00002 -0.00003 -0.00007 0.00003 0.00000 0.00006 0.00005 -0.00007 -0.00002 -0.00002 -0.00001 0.00005 0.00002 -0.00002 -0.00003 -0.00005 0.00007 0.00014 -0.00006 -0.00006 0.00000 -0.00008 -0.00004 0.00007 0.00002 0.00002 0.00012 -0.00008 -0.00004 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00005 0.00005 0.00001 0.00004 0.00003 0.00000 -0.00005 0.00002 0.00002 -0.00002 0.00005 0.00003 -0.00001 0.00005 0.00003 -0.00002 0.00000 -0.00004 -0.00008 -0.00013 0.00002 0.00006 0.00001 0.00000 0.00004 -0.00001 0.00002 0.00006 0.00002 0.00000 0.00005 -0.00004 0.00000 0.00005 -0.00004 -0.00002 0.00003 -0.00006 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00004 0.00002 -0.00001 0.00001 -0.00002 0.00003 0.00004 0.00002 -0.00001 -0.00008 0.00002 -0.00005 -0.00004 -0.00011 -0.00006 0.00004 -0.00001 0.00009 0.00050 0.00052 0.00015 0.00013 0.00070 0.00007 -0.00007 0.00010 -0.00014 -0.00030 -0.00007 -0.00021 -0.00005 -0.00015 -0.00017 -0.00031 -0.00009 -0.00008 -0.00005 -0.00005 0.00000 -0.00011 -0.00011 -0.00001 -0.00030 -0.00004 -0.00015 0.00012 -0.00013 0.00019 0.00000 -0.00006 0.00007 0.00010 -0.00002 -0.00001 -0.00007 -0.00011 -0.00009 0.00004 -0.00010 -0.00001 0.00029 -0.00001 0.00003 -0.00002 -0.00004 -0.00008 0.00009 0.00001 0.00008 -0.00003 -0.00005 -0.00009 0.00007 0.00004 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 -0.00016 -0.00012 -0.00033 0.00010 0.00020 0.00027 0.00000 0.00010 -0.00011 0.00004 0.00000 0.00007 -0.00003 -0.00002 0.00001 -0.00027 -0.00030 -0.00027 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00008 0.00012 -0.00001 -0.00015 -0.00011 -0.00024 0.00002 0.00006 -0.00008 0.00018 0.00012 -0.00003 -0.00008 0.00006 0.00001 0.00008 0.00006 0.00019 0.00004 0.00003 0.00016 0.00016 0.00015 0.00028 -0.00123 -0.00104 -0.00162 -0.00126 -0.00107 -0.00165 -0.00135 -0.00116 -0.00174 -0.00001 0.00002 0.00004 0.00025 0.00027 0.00029 -0.00003 0.00000 0.00002 0.00010 0.00003 0.00003 -0.00016 -0.00024 -0.00023 -0.00012 -0.00019 -0.00019 -0.00024 -0.00009 -0.00011 0.00003 -0.00008 0.00006 0.00008 -0.00007 0.00013 -0.00003 -0.00125 -0.00071 -0.00230 -0.00195 0.00189 -0.00049 -0.00029 0.00018 0.00011 -0.00092 0.00095 0.00034 -0.00008 0.00115 -0.00018 -0.00076 0.00039 0.00020 0.00019 0.00004 0.00043 0.00000 -0.00005 0.00022 -0.00069 0.00011 -0.00081 0.00027 0.00073 0.00033 -0.00063 0.00017 -0.00019 0.00066 0.00029 -0.00073 -0.00017 -0.00095 -0.00003 0.00058 0.00026 0.00060 -0.00044 -0.00045 -0.00005 0.00010 0.00073 0.00087 -0.00101 -0.00046 -0.00051 0.00000 0.00111 0.00008 -0.00018 -0.00019 -0.00035 0.00015 0.00080 -0.00011 -0.00014 -0.00033 -0.00112 -0.00086 0.00084 0.00034 0.00094 0.00068 -0.00037 -0.00031 -0.00038 -0.00016 -0.00014 -0.00002 -0.00003 -0.00001 -0.00180 -0.00144 -0.00131 -0.00136 -0.00099 -0.00087 -0.00106 -0.00069 -0.00057 0.00064 0.00006 0.00142 0.00084 0.00026 0.00162 0.00121 0.00064 0.00199 0.00002 -0.00241 -0.00065 -0.00308 -0.00128 -0.00372 0.00187 0.00265 0.00203 0.00182 0.00261 0.00199 0.00241 0.00320 0.00258 -0.00156 -0.00046 -0.00262 -0.00126 -0.00016 -0.00233 -0.00215 -0.00105 -0.00322 0.00012 0.00002 0.00001 0.00051 0.00042 0.00041 0.00073 0.00064 0.00063 -0.00052 -0.00019 -0.00074 -0.00153 -0.00119 -0.00174 -0.00091 -0.00057 -0.00112 -0.00041 -0.00356 0.00001 -0.00313 -0.00037 -0.00352 -0.00189 0.00152 0.00062 0.00403 -0.00075 -0.00020 -0.00215 -0.00182 0.00259 -0.00042 -0.00036 0.00028 -0.00003 -0.00122 0.00088 0.00013 -0.00013 0.00100 -0.00036 -0.00107 0.00030 0.00011 0.00013 -0.00001 0.00043 -0.00011 -0.00016 0.00021 -0.00099 0.00006 -0.00096 0.00039 0.00060 0.00052 -0.00063 0.00011 -0.00012 0.00077 0.00026 -0.00075 -0.00024 -0.00106 -0.00012 0.00062 0.00016 0.00059 -0.00015 -0.00046 -0.00002 0.00008 0.00069 0.00080 -0.00092 -0.00045 -0.00043 -0.00003 0.00106 -0.00001 -0.00011 -0.00015 -0.00039 0.00014 0.00080 -0.00013 -0.00015 -0.00049 -0.00124 -0.00118 0.00093 0.00054 0.00121 0.00069 -0.00027 -0.00042 -0.00034 -0.00015 -0.00008 -0.00005 -0.00005 0.00000 -0.00207 -0.00174 -0.00158 -0.00134 -0.00100 -0.00085 -0.00104 -0.00071 -0.00055 0.00072 0.00018 0.00141 0.00069 0.00015 0.00138 0.00123 0.00069 0.00191 0.00020 -0.00228 -0.00067 -0.00316 -0.00122 -0.00371 0.00195 0.00271 0.00222 0.00187 0.00263 0.00215 0.00258 0.00334 0.00286 -0.00278 -0.00149 -0.00424 -0.00253 -0.00124 -0.00398 -0.00350 -0.00221 -0.00496 0.00011 0.00004 0.00005 0.00076 0.00069 0.00070 0.00070 0.00063 0.00064 -0.00042 -0.00016 -0.00071 -0.00169 -0.00143 -0.00197 -0.00103 -0.00077 -0.00131 -0.00065 -0.00365 -0.00010 -0.00310 -0.00046 -0.00346 -0.00181 0.00144 0.00075 0.00401 3.51006 3.50640 3.36341 3.35851 2.82817 2.62669 2.35206 2.98709 2.94138 2.89617 2.98269 2.88421 2.08788 2.93915 2.96542 2.89724 2.07672 2.08257 2.08199 2.08186 2.57454 2.08761 2.08686 2.08986 2.02328 1.98203 2.01689 2.01763 1.76493 1.89920 1.75436 1.77564 1.99408 1.87552 2.00717 1.91695 1.88874 2.01840 1.98865 2.01586 1.77899 1.75479 1.87832 1.60423 1.97180 1.97405 1.97809 1.97263 1.94172 1.78690 1.96899 1.94323 1.95052 1.92143 1.89181 2.17753 2.23375 1.85880 2.17398 2.23381 1.86131 1.83849 1.89943 1.89490 1.95674 1.97465 1.89691 2.18915 1.89103 2.20301 -3.13613 -1.03487 1.02707 -0.00254 3.13809 3.14046 2.84882 -1.26063 0.83507 0.67705 2.85079 -1.33669 -1.16041 1.01332 3.10902 3.10161 1.07000 -1.15550 -1.03366 -3.06527 0.99241 0.91703 -1.11458 2.94311 0.50283 -2.80045 -1.75153 1.22838 2.68690 -0.61638 -0.02868 2.07039 -2.08122 -2.19362 -0.09454 2.03703 1.95438 -2.22972 -0.09815 3.06004 0.99691 -1.15588 -1.17854 3.04151 0.88872 0.97175 -1.09138 3.03901 -3.09713 -1.07098 1.15874 1.01905 3.04520 -1.00827 -0.91361 1.11255 -2.94092 -2.81695 1.35437 -0.74894 -0.63012 -2.74199 1.43789 1.20711 -0.90476 -3.00807 -0.51501 2.79409 -2.70026 0.60884 1.72865 -1.24544 0.01136 2.97786 -2.96164 0.00485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000725 0.000119 0.008476 0.001941 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.299843e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 14 14 15 7 9 12 13 14 15 15 8 10 12 11 14 16 10 11 13 17 18 19 20 13 21 22 23 1.8578 1.8556 1.781 1.7782 1.4952 1.3902 1.2448 1.5806 1.5565 1.5332 1.5779 1.5262 1.1049 1.5548 1.5694 1.5337 1.0988 1.102 1.1017 1.1017 1.3622 1.1048 1.1044 1.1058 -DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 14 1 1 1 8 8 10 7 7 7 11 11 14 2 2 2 10 10 11 7 7 7 9 9 17 8 8 8 9 9 19 3 3 7 4 4 9 5 5 5 8 8 21 5 5 6 5 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 8 10 12 10 12 12 11 14 16 14 16 16 10 11 13 11 13 13 9 17 18 17 18 18 9 19 20 19 20 20 7 13 13 9 12 12 8 21 22 21 22 22 6 23 23 115.9821 113.5584 115.6143 115.5794 101.0887 108.7863 100.5536 101.7301 114.2593 107.4155 114.9874 109.8759 108.2308 115.7065 113.9483 115.465 101.9196 100.5079 107.6289 91.9416 112.9769 113.1002 113.2966 112.9775 111.3049 102.4077 112.8399 111.3408 111.696 110.0902 108.3993 124.7721 128.0063 106.4937 124.5141 127.9954 106.6536 105.3654 108.9003 108.6378 112.0597 113.1079 108.6158 125.3897 108.3635 126.2468 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 15 15 15 14 14 23 1 1 1 10 10 10 12 12 12 1 1 1 8 8 8 12 12 12 1 1 8 8 10 10 7 7 7 14 14 14 16 16 16 7 7 7 11 11 11 16 16 16 2 2 2 11 11 11 13 13 13 2 2 2 10 10 10 13 13 13 2 2 10 10 11 11 3 3 7 5 5 5 5 5 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 14 14 14 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 8 21 22 6 23 5 11 14 16 11 14 16 11 14 16 9 17 18 9 17 18 9 17 18 3 13 3 13 3 13 9 19 20 9 19 20 9 19 20 5 21 22 5 21 22 5 21 22 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 4 12 4 12 4 12 4 9 4 -179.6679 -59.2849 58.8508 -0.1424 179.8024 179.9351 163.3439 -72.1293 47.9367 38.869 163.3958 -76.5383 -66.4272 58.0996 178.1655 177.6676 61.2959 -66.2859 -59.2642 -175.6359 56.7823 52.4715 -63.9002 168.518 28.7981 -160.3231 -100.3166 70.5621 154.0179 -35.1034 -1.7549 118.4695 -119.3722 -125.7922 -5.5678 116.5905 111.8302 -127.9455 -5.7871 175.4871 57.2044 -65.9842 -67.3805 174.3368 51.1482 55.8783 -62.4045 174.4069 -177.4591 -61.3647 66.3878 58.3435 174.4379 -57.8096 -52.3861 63.7083 -168.5392 -161.3753 77.6089 -42.8708 -36.0067 -157.0226 82.4978 69.2208 -51.795 -172.2747 -29.4705 160.2984 -154.7076 35.0613 99.0707 -71.1604 0.7548 170.5358 -169.7328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 0 281.9070999999999 AuxInfo=1/0/N:11,14,10,15,8,13,12,9,7,4,3,2,1,6,5/CRV:4.3,6.3,7.3,14.1/rA:23ClClClClOO1CCCCCC3C3CC3HHHHHHHH/rB:;;;;;s1;s7;s2;s7s9;s8s9;s3s7;s4s9s12;s5s8;s5s6;s8;s10;s10;s11;s11;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.445021 0.000000 3.332638 5.457468 0.000000 5.458734 3.333011 3.431258 0.000000 4.712399 5.712259 5.123877 5.720516 0.000000 5.830700 7.615758 5.483635 6.713426 2.315229 0.000000 1.747364 3.903006 2.833088 3.961904 3.817577 5.270008 0.000000 2.793029 4.025417 3.790605 4.429823 2.389027 4.230319 1.557772 0.000000 3.901181 1.744582 3.961356 2.831042 4.350810 6.142480 2.236545 2.430148 0.000000 2.746373 2.750114 3.889707 3.893141 4.725526 6.509116 1.540159 2.374456 1.537452 0.000000 4.043523 2.780420 4.406536 3.734352 2.948114 4.959745 2.431558 1.564083 1.549085 2.390657 0.000000 2.780355 3.874264 1.692728 2.730045 4.340913 5.401809 1.509287 2.517307 2.294280 2.309699 2.873939 0.000000 3.874985 2.779914 2.730420 1.692142 4.625488 5.921535 2.295754 2.897907 1.507608 2.311247 2.477650 1.337658 0.000000 3.474944 5.230056 3.778514 4.882336 1.416854 2.734760 2.608872 1.522655 3.623789 3.788018 2.577624 3.075770 3.634251 0.000000 5.691663 6.931962 5.741178 6.534718 1.364079 1.221032 4.954949 3.657199 5.574884 6.001786 4.217559 5.287458 5.638438 2.356616 0.000000 2.920766 4.476492 4.721388 5.431323 2.605063 4.611823 2.192140 1.099943 3.092237 2.713793 2.159484 3.468772 3.854318 2.138600 3.897986 0.000000 3.016896 3.027422 3.969574 3.979658 5.760325 7.415262 2.223585 3.396000 2.220935 1.099060 3.406223 2.609325 2.613226 4.721695 6.999007 3.744201 0.000000 3.055671 3.054489 4.874809 4.875388 4.847097 6.830876 2.219186 2.606800 2.215184 1.097331 2.642782 3.323474 3.323453 4.120350 6.184741 2.488384 1.784740 0.000000 4.828071 3.209352 4.551465 3.529750 2.744347 4.529955 3.190258 2.233891 2.208197 3.352721 1.096078 3.231331 2.690786 2.627738 3.808474 2.957367 4.286782 3.724290 0.000000 4.614284 2.885633 5.453792 4.639746 3.260189 5.486973 3.184739 2.188155 2.202054 2.831088 1.096740 3.881125 3.445885 3.250080 4.562448 2.252750 3.855388 2.656092 1.775812 0.000000 3.151525 6.091454 3.850117 5.646311 2.060596 2.711592 2.879327 2.157510 4.415997 4.252108 3.521886 3.480225 4.333800 1.096204 2.637870 2.479521 5.092075 4.535387 3.705590 4.132283 0.000000 3.904872 5.235464 3.195565 4.220174 2.051729 2.687042 2.871780 2.173653 3.645838 4.068636 2.835421 2.758415 3.254385 1.095589 2.618501 3.063508 4.887834 4.636514 2.579801 3.722598 1.781671 0.000000 6.598857 7.390878 6.783669 7.270047 2.006485 2.054575 5.812861 4.392384 6.201167 6.708862 4.737386 6.214131 6.428343 3.288248 1.100748 4.479431 7.753046 6.776291 4.270710 4.870762 3.627987 3.610793 0.000000 0.4442114 0.2874353 0.2628197 -18.78395 -10.03988 -10.00138 -9.99665 -9.98214 -9.98150 -9.97041 -9.94528 -9.93428 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0.67089 0.67888 0.69252 0.70689 0.71263 0.72880 0.73536 0.76503 0.77828 0.80101 0.82308 0.82891 0.83664 0.88203 0.89882 0.92819 0.94393 0.96513 1.00078 1.01380 1.02698 1.02906 1.04648 1.10066 1.11277 1.14659 1.17401 1.18392 1.19623 1.23601 1.28703 1.31826 1.39143 1.45787 1.55768 1.71411 5.81651 5.84854 5.85385 5.86117 5.86863 5.89132 5.89272 5.89648 5.90767 5.91583 5.92498 5.94150 8.74144 8.89282 8.96631 9.00704 22.36459 22.37355 22.49471 22.54301 22.56628 22.60839 22.64798 22.65797 22.71017 41.45480 41.48443 217.64153 217.82204 217.90418 217.95748 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 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23.9751 -754.6160 -745.7004 -469.6400 -23.0905 31.7115 -28.4016 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.9070999999999 AuxInfo=1/0/N:11,14,10,15,8,13,12,9,7,4,3,2,1,6,5/CRV:4.3,6.3,7.3,14.1/rA:23ClClClClOO1CCCCCC3C3CC3HHHHHHHH/rB:;;;;;s1;s7;s2;s7s9;s8s9;s3s7;s4s9s12;s5s8;s5s6;s8;s10;s10;s11;s11;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.717465 0.000000 3.446951 5.671683 0.000000 5.672373 3.439340 3.553503 0.000000 4.716673 5.900134 5.098377 5.796899 0.000000 5.841550 7.779963 5.383565 6.721309 2.342396 0.000000 1.857839 4.028902 2.938932 4.067403 3.861539 5.341098 0.000000 2.880446 4.157939 3.809771 4.471871 2.402975 4.266509 1.580550 0.000000 4.030225 1.855613 4.073892 2.933419 4.453072 6.234665 2.236999 2.452972 0.000000 2.893898 2.891986 4.066709 4.063730 4.799912 6.604210 1.556529 2.422240 1.554798 0.000000 4.161555 2.875867 4.461220 3.764942 3.039834 5.038193 2.449896 1.577908 1.569422 2.426613 0.000000 2.874386 4.004435 1.780976 2.828378 4.403855 5.453729 1.533230 2.531750 2.324915 2.376506 2.904603 0.000000 4.005708 2.871051 2.831065 1.778212 4.730400 6.002400 2.322104 2.923018 1.533723 2.374758 2.504666 1.362159 0.000000 3.476398 5.352248 3.652574 4.847719 1.495228 2.785715 2.609517 1.526185 3.646337 3.824600 2.617930 3.034109 3.625715 0.000000 5.707705 7.136447 5.709060 6.615455 1.390206 1.244848 5.034388 3.701213 5.703627 6.108381 4.327138 5.378497 5.769797 2.447381 0.000000 2.940859 4.657286 4.722108 5.502324 2.574225 4.616978 2.182752 1.104932 3.140277 2.753495 2.212731 3.472998 3.893063 2.145982 3.896385 0.000000 3.158853 3.162994 4.172504 4.178126 5.827665 7.499132 2.228319 3.435065 2.230709 1.098795 3.437107 2.662642 2.663274 4.738014 7.098640 3.777551 0.000000 3.203689 3.201449 5.037707 5.032522 4.878140 6.895516 2.232289 2.639674 2.229231 1.101990 2.656968 3.383115 3.380990 4.152074 6.246175 2.525337 1.817035 0.000000 4.940023 3.260545 4.565993 3.488168 2.887163 4.630354 3.215268 2.247882 2.226010 3.392549 1.101673 3.252657 2.700548 2.678129 3.963260 3.012990 4.317463 3.743255 0.000000 4.747606 2.944539 5.522358 4.663222 3.367641 5.589195 3.208784 2.229057 2.205581 2.849909 1.101674 3.916709 3.467508 3.334689 4.685610 2.356826 3.873093 2.656060 1.787046 0.000000 3.097038 6.223020 3.629505 5.581337 2.127531 2.750175 2.870051 2.194597 4.432024 4.287238 3.578852 3.390263 4.292973 1.104771 2.716970 2.526577 5.094940 4.590772 3.762527 4.253393 0.000000 4.015164 5.330707 3.130741 4.162538 2.123888 2.739320 2.953608 2.207254 3.680683 4.155344 2.855062 2.787479 3.270836 1.104405 2.709580 3.093471 4.962391 4.705106 2.576621 3.763191 1.794213 0.000000 6.591728 7.618169 6.772630 7.392767 2.030781 2.097673 5.883019 4.429777 6.349749 6.809687 4.862985 6.319492 6.587652 3.385069 1.105793 4.462499 7.849795 6.819862 4.464296 5.005400 3.712872 3.708063 0.000000 0.4261098 0.2739214 0.2537244 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= 186 186 186 187 187 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 35846 LenC2= 6520 LenP2D= 20423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.29D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 191 191 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2337.16696786296 -2337.12371775626 0.043250106698 -2337.32050152669 -0.196783770428 -2337.05709919525 0.263402331434 -2337.38194994554 -0.324850750287 -2337.40382095384 -0.021871008300 -2337.40535334850 -0.001532394666 -2337.40540885805 -0.000055509544 -2337.40540974059 -0.000000882543 -2337.40557236679 -0.000162626194 -2337.40557211090 0.000000255890 -2337.40557236014 -0.000000249248 -2337.40557279427 -0.000000434130 -2337.40557280352 -0.000000009245 -2337.40557280394 -0.000000000420 -2337.40557280394 0.000000000001 -2337.40557280389 0.000000000049 -2337.40557280 17 2.331291888946e+03 -8.632332644589e+03 2.414241407808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153335. IVT= 138584 IEndB= 138584 NGot= 983040000 MDV= 788826866 LenX= 788826866 LenY= 788787221 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.47332536e-02 6.64734275e-01 8.18860803e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.011393512 -0.040621085 0.021943906 0.032539605 0.035838121 -0.002194856 -0.011166425 -0.036189572 -0.027053104 0.015028738 0.011951853 -0.041509560 -0.007685430 0.027969711 0.013279693 -0.006648385 -0.030398403 -0.020458154 0.009790858 0.027028544 -0.002631907 -0.009812066 0.011844483 -0.004018347 -0.017327473 -0.019401083 0.010738001 0.006511640 0.001352190 0.012951746 -0.005183896 0.002758897 -0.000038081 -0.003552029 0.006986301 0.015742267 -0.001175697 0.004965708 0.015855839 0.026656276 -0.030257846 -0.001281555 -0.013033310 0.031243843 0.011323187 -0.000097417 -0.005382993 0.004403187 -0.000080247 -0.001295546 -0.002786064 -0.002674591 0.002549217 0.003747047 -0.001317631 0.001788670 -0.003516131 0.002856601 0.004150047 0.000947891 -0.002960040 -0.007330163 -0.000546804 0.001969969 -0.003771735 -0.006711623 -0.001245536 0.004220839 0.001813423 0.041509560 0.015771370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2337.43118303365 -2337.43139690950 -0.000213875855 -2337.43136612467 0.000030784829 -2337.43140226145 -0.000036136784 -2337.43140355239 -0.000001290939 -2337.43159067409 -0.000187121700 -2337.43159094484 -0.000000270749 -2337.43159083887 0.000000105974 -2337.43159099448 -0.000000155609 -2337.43159099983 -0.000000005354 -2337.43159100041 -0.000000000576 -2337.43159100050 -0.000000000097 -2337.43159100045 0.000000000059 -2337.43159100042 0.000000000021 -2337.43159100 14 2.329999757808e+03 -8.558206713430e+03 2.378032487470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153335. IVT= 138584 IEndB= 138584 NGot= 983040000 MDV= 788826866 LenX= 788826866 LenY= 788787221 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.739286 -100.738616 -100.716987 -100.713185 -18.830011 -18.784761 -10.041815 -10.017725 -10.014040 -9.999029 -9.998535 -9.978106 -9.955827 -9.947901 -9.939479 -9.217969 -9.217319 -9.195853 -9.192090 -7.044158 -7.043522 -7.030047 -7.029396 -7.029064 -7.028392 -7.021748 -7.018012 -7.007746 -7.007705 -7.004003 -7.003885 -1.028043 -0.954258 -0.893817 -0.820713 -0.816602 -0.788957 -0.765614 -0.740026 -0.688363 -0.667093 -0.642244 -0.572594 -0.550689 -0.544917 -0.494964 -0.487540 -0.481802 -0.463525 -0.458225 -0.431132 -0.419485 -0.413198 -0.404669 -0.389810 -0.377334 -0.372562 -0.369187 -0.363354 -0.351717 -0.343066 -0.334184 -0.322284 -0.316521 -0.295240 -0.294040 -0.287315 -0.280238 -0.279433 -0.276172 -0.268532 -0.249876 -0.237689 -0.082830 -0.073304 -0.069418 -0.021823 -0.016232 -0.010871 0.026103 0.064183 0.069576 0.083652 0.090701 0.098574 0.113185 0.117852 0.122515 0.124952 0.146527 0.159651 0.175252 0.182034 0.190618 0.198608 0.204457 0.217771 0.225262 0.237865 0.256720 0.263523 0.278451 0.284752 0.293348 0.324466 0.327770 0.342185 0.344370 0.348656 0.364146 0.370500 0.379299 0.398506 0.407738 0.418780 0.428792 0.433660 0.439312 0.449284 0.475645 0.495103 0.506360 0.516078 0.524166 0.557064 0.577512 0.602791 0.612156 0.641971 0.653486 0.666464 0.670090 0.676145 0.685174 0.705520 0.714326 0.725243 0.732887 0.752966 0.765206 0.809124 0.820799 0.826928 0.836384 0.869557 0.889799 0.924385 0.936787 0.956320 0.981726 0.989710 1.002182 1.010034 1.022229 1.088999 1.099339 1.126738 1.172610 1.179388 1.188919 1.227343 1.275468 1.306387 1.362931 1.446889 1.554700 1.681783 5.817846 5.849344 5.853678 5.861071 5.867849 5.887126 5.889153 5.891495 5.906304 5.911748 5.922213 5.935077 8.687096 8.824447 8.914934 8.943983 22.343670 22.355472 22.479930 22.526311 22.556817 22.598153 22.621636 22.639129 22.674827 41.447434 41.474248 217.572765 217.737022 217.836187 217.879478 137.016818 137.016826 137.016861 137.016856 29.115955 29.117659 15.957283 15.959117 15.959228 15.954333 15.955709 15.958092 15.957207 15.955095 15.956672 21.398718 21.398667 21.398390 21.398320 20.478930 20.478847 20.497954 20.497955 20.498967 20.498979 20.479285 20.479159 20.497639 20.497650 20.497572 20.497696 2.515013 2.825785 1.533362 2.452035 2.596445 2.872371 2.785648 1.738142 1.977042 1.880047 2.017655 1.780357 1.524196 1.620018 1.308839 1.826653 1.797073 1.515691 1.382027 1.481698 2.046284 1.975902 1.900433 1.480242 1.615576 1.964535 1.655212 1.338827 1.696723 1.658161 1.701371 1.975533 2.273501 2.332503 2.390226 2.336790 2.336787 2.339294 2.374779 2.374061 2.372329 2.022273 2.711384 1.898704 2.206361 2.789818 2.818735 2.862962 2.268862 1.489689 1.329531 1.550017 1.389924 1.467814 1.505642 1.662570 1.508169 1.360845 1.481846 1.284784 1.590882 1.535902 1.659208 1.693805 2.003875 1.603154 1.513667 1.283614 1.558864 1.781277 1.923596 1.647254 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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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22401 0.97489 1.00993 1.08947 0.92244 1.80194 1.78826 1.79708 0.22749 0.22859 0.22788 0.91171 0.73760 0.85013 0.94933 0.66532 0.84608 0.74384 1.22401 0.97486 1.00995 1.08977 0.92225 1.79282 1.79160 1.80290 0.22825 0.22834 0.22738 0.79550 0.77990 0.92452 0.76099 0.74450 0.96055 0.74385 1.22398 0.97525 1.00887 1.10023 0.91394 1.80060 1.79031 1.79611 0.22731 0.22801 0.22742 0.89756 0.76828 0.84364 0.90614 0.70057 0.79394 0.74385 1.22399 0.97519 1.00895 1.10070 0.91105 1.80066 1.80189 1.78452 0.22742 0.22693 0.22845 0.89751 0.91759 0.69462 0.90478 0.90508 0.59324 1.13244 0.85927 0.95732 0.87778 1.02628 1.16444 1.21862 0.19136 0.37931 0.42305 1.13258 0.85915 0.98122 0.85865 1.24751 1.09264 1.02471 0.41943 0.28979 0.31346 1.17455 0.81378 0.71221 0.78460 0.88876 0.77935 0.82944 0.09298 0.09450 0.04754 1.17435 0.81402 0.72475 0.58016 0.85988 0.82319 0.92543 -0.01953 -0.00943 0.14848 1.17454 0.81381 0.71577 0.75121 0.82199 0.80810 0.87132 0.07921 0.07520 0.05700 1.17436 0.81403 0.73228 0.62467 0.89468 0.84899 0.89918 0.19867 0.13835 0.15381 1.17432 0.81414 0.72520 0.64412 0.81812 0.88795 0.94193 0.05209 0.14450 0.26373 1.17444 0.81392 0.73516 0.64275 0.85626 0.84070 0.84654 0.16630 -0.02615 -0.00639 1.17446 0.81390 0.73810 0.62879 0.86005 0.88909 0.79004 0.17209 -0.01036 -0.03846 1.17440 0.81412 0.74516 0.67115 0.80372 0.82652 0.95889 0.08403 0.12004 0.19059 1.17466 0.81414 0.81873 0.34647 0.81286 0.88165 0.76477 0.12120 0.12221 0.12453 0.51252 0.19805 0.51002 0.18620 0.51111 0.22783 0.51213 0.22908 0.51165 0.21504 0.50926 0.22676 0.51095 0.23141 0.50677 0.27854 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl Cl O O C C C C C C C C C H H H H H H H H 0.004026 -0.001925 0.053987 0.053589 -0.229869 -0.219137 -0.217718 -0.021301 -0.168158 -0.479024 -0.466098 -0.043513 -0.017700 -0.388618 0.018778 0.289438 0.303777 0.261054 0.258793 0.273306 0.263983 0.257639 0.214692 0.00000 2.52213382e-02 7.18007924e-01 9.11228092e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0641 1.8250 2.3161 2.9494 -123.8567 -118.3507 -114.9074 -8.3153 -3.1779 0.6031 -4.8184 0.6876 4.1308 -8.3153 -3.1779 0.6031 -103.1868 42.0458 34.2521 -58.1524 31.7468 45.1183 -28.8224 19.0869 4.3887 4.3656 -3281.6225 -1690.7567 -1281.1136 -323.8715 -41.0416 -151.4168 39.5520 78.8095 35.1174 -780.4439 -778.6881 -495.9079 -18.8183 31.2267 -41.5900 0 -2337.431591 3.177E-9 2.591E-4 -3.5823702,0.5112098,3.0711603,-6.1822351,-2.3627233,0.4484075 C01 [X(C9H8Cl4O2)] 0.0252213 0.7180079 0.9112281 @ 0.000118031 0.000312572 -0.000152016 -0.000144507 -0.000166848 0.000065787 0.000228778 0.000543786 0.000423564 -0.000182510 -0.000222826 0.000521937 -0.000651840 0.000535680 0.000093357 -0.000021565 0.000126801 0.000088648 -0.000234907 -0.000293102 -0.000101375 -0.000033422 -0.000139269 0.000110830 0.000107536 0.000047929 -0.000288498 0.000072877 -0.000091323 0.000107672 0.000235234 0.000219410 -0.000120773 -0.000094625 -0.000722786 -0.000048337 0.000057087 0.000647732 -0.000657168 0.000456907 -0.000692689 -0.000215118 0.000284035 -0.000286282 -0.000061809 -0.000032661 0.000084007 -0.000033214 0.000107241 -0.000082660 0.000091736 0.000049797 -0.000055650 0.000109201 -0.000131666 0.000033379 -0.000016425 -0.000004838 0.000027568 0.000010663 -0.000111933 0.000033143 0.000041150 -0.000042264 0.000086436 -0.000004355 -0.000030784 0.000054991 0.000034544 281.9070999999999 AuxInfo=1/0/N:11,14,10,15,8,13,12,9,7,4,3,2,1,6,5/CRV:4.3,6.3,7.3,14.1/rA:23ClClClClOO1CCCCCC3C3CC3HHHHHHHH/rB:;;;;;s1;s7;s2;s7s9;s8s9;s3s7;s4s9s12;s5s8;s5s6;s8;s10;s10;s11;s11;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000227072 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H8Cl4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.9070999999999 0 1 AuxInfo=1/0/N:11,14,10,15,8,13,12,9,7,4,3,2,1,6,5/CRV:4.3,6.3,7.3,14.1/rA:23ClClClClOO1CCCCCC3C3CC3HHHHHHHH/rB:;;;;;s1;s7;s2;s7s9;s8s9;s3s7;s4s9s12;s5s8;s5s6;s8;s10;s10;s11;s11;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25916.inp" -scrdir="/scratch/" chk=000227072-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227072 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 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 (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| 0.000709 0.000267 0.047471 0.010358 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.753517e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1512.7427852821 198 440 198 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.9070999999999 AuxInfo=1/0/N:11,14,10,15,8,13,12,9,7,4,3,2,1,6,5/CRV:4.3,6.3,7.3,14.1/rA:23ClClClClOO1CCCCCC3C3CC3HHHHHHHH/rB:;;;;;s1;s7;s2;s7s9;s8s9;s3s7;s4s9s12;s5s8;s5s6;s8;s10;s10;s11;s11;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.717466 0.000000 3.446952 5.671684 0.000000 5.672373 3.439340 3.553504 0.000000 4.716674 5.900134 5.098377 5.796900 0.000000 5.841551 7.779963 5.383565 6.721310 2.342396 0.000000 1.857838 4.028903 2.938932 4.067404 3.861539 5.341098 0.000000 2.880446 4.157939 3.809772 4.471872 2.402975 4.266509 1.580551 0.000000 4.030225 1.855614 4.073892 2.933419 4.453073 6.234665 2.236999 2.452972 0.000000 2.893897 2.891987 4.066709 4.063730 4.799912 6.604209 1.556529 2.422239 1.554797 0.000000 4.161555 2.875868 4.461220 3.764943 3.039834 5.038194 2.449896 1.577907 1.569423 2.426612 0.000000 2.874386 4.004436 1.780977 2.828378 4.403855 5.453729 1.533230 2.531751 2.324915 2.376506 2.904603 0.000000 4.005708 2.871051 2.831066 1.778212 4.730400 6.002400 2.322104 2.923019 1.533722 2.374758 2.504666 1.362159 0.000000 3.476398 5.352248 3.652574 4.847719 1.495229 2.785716 2.609517 1.526185 3.646337 3.824599 2.617930 3.034109 3.625715 0.000000 5.707706 7.136447 5.709061 6.615456 1.390206 1.244849 5.034388 3.701213 5.703627 6.108381 4.327138 5.378497 5.769797 2.447382 0.000000 2.940859 4.657286 4.722109 5.502325 2.574226 4.616978 2.182752 1.104932 3.140278 2.753495 2.212731 3.472998 3.893063 2.145982 3.896385 0.000000 3.158853 3.162994 4.172503 4.178125 5.827665 7.499132 2.228318 3.435065 2.230709 1.098795 3.437106 2.662642 2.663274 4.738013 7.098639 3.777551 0.000000 3.203688 3.201450 5.037708 5.032522 4.878141 6.895516 2.232289 2.639674 2.229231 1.101990 2.656968 3.383115 3.380990 4.152074 6.246175 2.525338 1.817035 0.000000 4.940023 3.260545 4.565994 3.488168 2.887164 4.630355 3.215268 2.247883 2.226010 3.392548 1.101673 3.252658 2.700547 2.678130 3.963260 3.012991 4.317463 3.743255 0.000000 4.747606 2.944539 5.522359 4.663223 3.367641 5.589195 3.208785 2.229057 2.205582 2.849910 1.101674 3.916710 3.467508 3.334689 4.685610 2.356827 3.873094 2.656060 1.787046 0.000000 3.097038 6.223020 3.629505 5.581337 2.127532 2.750176 2.870051 2.194597 4.432024 4.287237 3.578852 3.390263 4.292973 1.104771 2.716971 2.526577 5.094939 4.590772 3.762528 4.253394 0.000000 4.015163 5.330707 3.130741 4.162538 2.123889 2.739320 2.953608 2.207254 3.680683 4.155343 2.855062 2.787479 3.270836 1.104405 2.709581 3.093471 4.962390 4.705106 2.576621 3.763191 1.794213 0.000000 6.591728 7.618169 6.772631 7.392768 2.030781 2.097673 5.883020 4.429777 6.349749 6.809687 4.862985 6.319492 6.587652 3.385070 1.105793 4.462500 7.849795 6.819863 4.464297 5.005400 3.712873 3.708063 0.000000 C9H8Cl4O2 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 0 281.9070999999999 AuxInfo=1/0/N:11,14,10,15,8,13,12,9,7,4,3,2,1,6,5/CRV:4.3,6.3,7.3,14.1/rA:23ClClClClOO1CCCCCC3C3CC3HHHHHHHH/rB:;;;;;s1;s7;s2;s7s9;s8s9;s3s7;s4s9s12;s5s8;s5s6;s8;s10;s10;s11;s11;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.4261097 0.2739213 0.2537243 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 35846 LenC2= 6520 LenP2D= 20423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.29D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2337.20902228229 -2337.13593454026 0.073087742033 -2337.33852094466 -0.202586404398 -2337.08590895732 0.252611987341 -2337.40326091675 -0.317351959437 -2337.42894041011 -0.025679493357 -2337.43119865708 -0.002258246973 -2337.43133765383 -0.000138996747 -2337.43134369017 -0.000006036344 -2337.43155748878 -0.000213798608 -2337.43155716208 0.000000326707 -2337.43155751628 -0.000000354205 -2337.43155807249 -0.000000556205 -2337.43155809345 -0.000000020965 -2337.43155809483 -0.000000001378 -2337.43155809522 -0.000000000388 -2337.43155809523 -0.000000000015 -2337.43155809522 0.000000000009 -2337.43155810 18 2.329999941863e+03 -8.558206960555e+03 2.378032675315e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153655. IVT= 138904 IEndB= 138904 NGot= 939524096 MDV= 745310642 LenX= 745310642 LenY= 745270997 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198021884. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.27D-14 1.39D-09 XBig12= 1.85D+02 6.42D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.27D-14 1.39D-09 XBig12= 5.79D+01 2.38D+00. 69 vectors produced by pass 2 Test12= 1.27D-14 1.39D-09 XBig12= 4.03D-01 1.04D-01. 69 vectors produced by pass 3 Test12= 1.27D-14 1.39D-09 XBig12= 5.65D-04 2.97D-03. 59 vectors produced by pass 4 Test12= 1.27D-14 1.39D-09 XBig12= 2.34D-07 3.85D-05. 11 vectors produced by pass 5 Test12= 1.27D-14 1.39D-09 XBig12= 1.88D-11 3.36D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.39D-09 XBig12= 3.44D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 349 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.271 -22.087 131.963 -0.268 1.868 122.653 238.650 -72.721 240.247 -1.699 8.008 220.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1316.700S Mon Jan 8 09:46:07 2018 -100.73928 -100.73862 -100.71697 -100.71318 -18.83002 -18.78477 -10.04183 -10.01771 -10.01404 -9.99902 -9.99853 -9.97812 -9.95581 -9.94789 -9.93947 -9.21797 -9.21732 -9.19584 -9.19208 -7.04416 -7.04352 -7.03004 -7.02940 -7.02906 -7.02839 -7.02173 -7.01801 -7.00773 -7.00769 -7.00400 -7.00388 -1.02805 -0.95427 -0.89381 -0.82071 -0.81660 -0.78895 -0.76561 -0.74003 -0.68836 -0.66709 -0.64224 -0.57259 -0.55069 -0.54492 -0.49497 -0.48754 -0.48180 -0.46353 -0.45823 -0.43113 -0.41949 -0.41320 -0.40467 -0.38981 -0.37733 -0.37256 -0.36918 -0.36335 -0.35172 -0.34306 -0.33418 -0.32229 -0.31652 -0.29524 -0.29404 -0.28731 -0.28023 -0.27944 -0.27617 -0.26853 -0.24989 -0.23769 -0.08282 -0.07330 -0.06942 -0.02182 -0.01623 -0.01087 0.02608 0.06419 0.06958 0.08365 0.09070 0.09857 0.11319 0.11785 0.12252 0.12496 0.14653 0.15965 0.17525 0.18203 0.19061 0.19861 0.20445 0.21776 0.22525 0.23785 0.25672 0.26353 0.27844 0.28476 0.29335 0.32447 0.32776 0.34219 0.34438 0.34867 0.36416 0.37050 0.37930 0.39851 0.40772 0.41879 0.42879 0.43364 0.43932 0.44929 0.47565 0.49509 0.50635 0.51608 0.52418 0.55707 0.57751 0.60278 0.61214 0.64199 0.65350 0.66647 0.67008 0.67615 0.68517 0.70553 0.71434 0.72522 0.73288 0.75299 0.76524 0.80912 0.82079 0.82692 0.83638 0.86956 0.88981 0.92439 0.93681 0.95636 0.98174 0.98972 1.00220 1.01003 1.02225 1.08900 1.09934 1.12676 1.17262 1.17939 1.18893 1.22735 1.27548 1.30640 1.36294 1.44690 1.55469 1.68178 5.81785 5.84939 5.85368 5.86107 5.86786 5.88713 5.88914 5.89152 5.90632 5.91176 5.92222 5.93509 8.68711 8.82446 8.91494 8.94399 22.34368 22.35547 22.47993 22.52632 22.55682 22.59816 22.62164 22.63914 22.67483 41.44742 41.47424 217.57277 217.73703 217.83619 217.87948 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl Cl O O C C C C C C C C C H H H H H H H H 0.004046 -0.001927 0.053985 0.053565 -0.229848 -0.219087 -0.217565 -0.021256 -0.168274 -0.479022 -0.465965 -0.043568 -0.017669 -0.388730 0.018710 0.289387 0.303771 0.261024 0.258775 0.273266 0.264031 0.257670 0.214681 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 Cl Cl Cl Cl O O C C C C C C C C C 0.004046 -0.001927 0.053985 0.053565 -0.229848 -0.219087 -0.217565 0.268131 -0.168274 0.085773 0.066075 -0.043568 -0.017669 0.132972 0.233391 0.00000 9.30432800e-02 -6.23102345e-01 -9.74373689e-01 1.46271466e+02 -2.20865195e+01 1.31963050e+02 -2.67716631e-01 1.86786850e+00 1.22653269e+02 -10.3737 -4.5729 -0.0034 -0.0021 -0.0007 7.7052 22.5328 54.8948 57.8491 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 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 22.4712 54.8874 57.8485 84.2008 121.5865 142.2815 147.7106 152.7400 157.3122 180.4224 213.1642 252.7682 320.5429 332.1993 342.2454 365.9239 392.3807 419.4579 461.2163 526.2668 534.7084 563.7902 601.4550 707.3383 738.2767 814.1946 834.9081 857.2027 871.4845 908.4139 926.0690 957.6921 963.6651 1007.7868 1044.1837 1064.0952 1086.4940 1088.7774 1091.9599 1096.8170 1148.1424 1172.3623 1209.9347 1225.5257 1245.0660 1260.0199 1276.9566 1320.0137 1337.6793 1376.4408 1463.8741 1471.5796 1481.3578 1593.6314 1627.9978 3013.7083 3034.7973 3043.1257 3047.0297 3053.9908 3084.6875 3112.0271 3144.3882 14.5202 10.6918 7.1888 14.6333 7.8791 4.7302 10.9666 22.9423 6.8824 11.0312 5.3627 6.7945 15.1051 2.6925 17.3471 3.7365 4.0784 4.2562 2.5708 5.1349 4.8991 3.6065 10.2643 5.8736 6.2833 6.3224 4.0724 3.2448 3.6173 2.1133 3.4863 1.6029 2.5257 2.2213 2.6404 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