Gaussian 09 GINC-KIMIK2025 CBGUSER 000295239 EM64L-G09RevD.01 27-Apr-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 269.06189999999987 0 1 AuxInfo=1/0/N:11,12,13,7,14,15,16,17,6,9,18,8,5,10,2,1,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:29ClClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;;s3s4s9;s6;s7;s8s12;s9;s9;s14;s15;s2s16s17;s4;s7;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5514.inp" -scrdir="/scratch/" chk=000295239.chk nprocshared=4 mem=7GB #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 000295239 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R27 R28 R29 R30 1 2 3 4 4 4 5 5 6 6 7 7 8 9 9 9 11 11 11 12 12 13 14 14 15 15 16 16 17 17 8 18 10 5 10 19 6 7 8 11 12 20 13 10 14 15 21 22 23 13 24 25 16 26 17 27 18 28 18 29 1.8352 1.8197 1.2542 1.4217 1.3928 1.0198 1.4375 1.4208 1.4143 1.5203 1.4067 1.0912 1.4056 1.5074 1.419 1.4205 1.103 1.1048 1.1048 1.4118 1.0947 1.0928 1.4088 1.0944 1.4116 1.0968 1.4098 1.0935 1.4088 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 10 4 4 6 5 5 8 5 5 12 1 1 6 10 10 14 3 3 4 6 6 6 21 21 22 7 7 13 8 8 12 9 9 16 9 9 17 14 14 18 15 15 18 2 2 16 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 19 19 6 7 7 8 11 11 12 20 20 6 13 13 14 15 15 4 9 9 21 22 23 22 23 23 13 24 24 12 25 25 16 26 26 17 27 27 18 28 28 18 29 29 16 17 17 128.8095 115.6083 115.5301 118.3642 120.7873 120.8473 116.1542 124.3275 119.5184 120.0299 118.7539 121.2148 118.5218 117.2041 124.2741 117.1198 123.8432 118.9992 123.8738 121.1245 114.9942 114.6251 110.4935 110.6105 106.8829 107.1999 106.6401 120.8766 119.5215 119.6018 117.8168 120.5573 121.6258 120.9368 118.3034 120.7575 120.7421 121.2363 117.955 118.6941 120.864 120.4417 118.7436 120.8233 120.4282 119.1604 118.9704 121.8658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 19 19 5 5 19 19 4 4 7 7 4 4 6 6 5 5 11 11 5 5 5 8 8 8 5 5 20 20 1 1 6 6 14 14 15 15 10 10 15 15 10 10 14 14 7 7 24 24 9 9 26 26 9 9 27 27 14 14 28 28 15 15 29 29 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 7 6 7 3 9 3 9 8 11 8 11 12 20 12 20 1 13 1 13 21 22 23 21 22 23 13 24 13 24 12 25 12 25 3 4 3 4 16 26 16 26 17 27 17 27 8 25 8 25 18 28 18 28 18 29 18 29 2 17 2 17 2 16 2 16 -177.7945 2.6001 -0.5656 179.829 4.4247 -176.5664 -172.8061 6.2028 -179.233 0.7927 0.3721 -179.6022 179.2122 -1.2242 -0.3833 179.1803 179.8854 -0.1386 -0.139 179.8371 -0.1387 120.6834 -121.4656 179.8878 -59.2901 58.5609 0.1432 -179.9575 -179.4095 0.4898 179.8879 0.0225 -0.0884 -179.9538 22.2011 -156.8377 -155.5335 25.4277 -179.3272 0.1361 -1.4784 177.9849 178.9047 1.933 1.2101 -175.7616 0.0884 179.9523 -179.8108 0.0531 0.5972 -179.5372 -178.8529 1.0127 -0.0734 -179.2778 176.9953 -2.2091 179.9168 0.5851 0.0507 -179.2811 179.8234 -0.8436 -0.969 178.3641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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 29 29 29 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= 9591 NPrTT= 47995 LenC2= 8030 LenP2D= 25714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.42D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00476 0.00676 0.01222 0.01258 0.01403 0.01477 0.01601 0.01629 0.01715 0.01787 0.01843 0.01884 0.01899 0.01907 0.01919 0.01930 0.01948 0.01952 0.01964 0.01965 0.01965 0.01968 0.01970 0.01986 0.06623 0.07171 0.15912 0.15988 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16123 0.22004 0.22080 0.22616 0.22987 0.23515 0.23540 0.23975 0.24244 0.24627 0.24906 0.24975 0.24998 0.24999 0.25000 0.25374 0.30303 0.30900 0.33152 0.33160 0.33321 0.34035 0.34274 0.34313 0.34404 0.34414 0.34485 0.34630 0.37481 0.39555 0.39914 0.39971 0.41065 0.42065 0.42842 0.43166 0.43462 0.43931 0.43956 0.44146 0.44310 0.44453 0.46280 0.62432 0.68487 RFO step: Lambda=-4.94573103D-07. 1 2 3 0.00214998 0.00000454 0.00000000 0.00000372 0.00000023 0.00000023 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 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 3.46823 3.43877 2.39856 2.69053 2.64226 1.92750 2.71473 2.68762 2.67292 2.87238 2.65942 2.06094 2.65599 2.85224 2.68098 2.68367 2.08479 2.08785 2.08777 2.66732 2.06874 2.06523 2.66243 2.06817 2.66786 2.07275 2.66400 2.06641 2.66199 2.06657 2.25252 2.01551 2.01422 2.06143 2.11390 2.10784 2.02850 2.16732 2.08737 2.09504 2.07340 2.11472 2.06878 2.04527 2.16914 2.04417 2.16129 2.07705 2.16747 2.11437 2.00122 1.99978 1.92847 1.93074 1.86567 1.87140 1.86125 2.10980 2.08606 2.08732 2.05603 2.10423 2.12292 2.11076 2.06522 2.10717 2.10737 2.11561 2.05905 2.07153 2.10953 2.10212 2.07242 2.10877 2.10192 2.07974 2.07648 2.12691 -3.10354 0.04499 -0.01112 3.13741 0.07649 -3.08178 -3.01596 0.10895 -3.12786 0.01399 0.00681 -3.13451 3.12765 -0.02132 -0.00682 3.12740 3.13925 -0.00272 -0.00260 3.13862 0.00431 2.11275 -2.11337 -3.13701 -1.02857 1.02849 0.00239 -3.14084 -3.13165 0.00831 3.13975 0.00044 -0.00147 -3.14078 0.39555 -2.72993 -2.70609 0.45162 -3.12981 0.00230 -0.02617 3.10594 3.12237 0.03350 0.02144 -3.06743 0.00168 3.14096 -3.13827 0.00101 0.01058 -3.13343 -3.12130 0.01788 -0.00136 -3.12903 3.08919 -0.03849 3.14019 0.01032 0.00100 -3.12888 3.13842 -0.01487 -0.01704 3.11286 -0.00002 0.00000 0.00001 0.00004 -0.00023 -0.00001 0.00007 0.00002 -0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00020 -0.00001 0.00006 -0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00004 0.00000 0.00009 -0.00004 -0.00005 0.00003 -0.00002 -0.00001 -0.00001 0.00009 -0.00008 -0.00001 -0.00003 0.00004 -0.00005 0.00003 0.00001 0.00009 -0.00007 -0.00001 -0.00005 -0.00012 0.00017 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00019 0.00001 -0.00017 0.00002 -0.00006 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00023 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00018 -0.00003 -0.00015 -0.00018 0.00015 0.00002 0.00002 -0.00011 0.00009 -0.00003 0.00000 0.00003 0.00002 0.00000 -0.00003 0.00005 -0.00011 0.00006 0.00001 -0.00007 0.00006 -0.00009 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00004 -0.00001 0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00007 0.00000 -0.00001 0.00007 0.00000 0.00009 -0.00007 0.00002 0.00003 -0.00001 -0.00005 -0.00009 -0.00003 -0.00006 0.00005 0.00002 -0.00001 0.00001 0.00003 0.00005 0.00025 0.00024 0.00028 0.00021 0.00019 0.00024 -0.00001 -0.00002 0.00001 0.00000 0.00004 0.00001 0.00002 -0.00001 -0.00011 -0.00020 -0.00017 -0.00026 -0.00002 -0.00006 0.00003 -0.00001 0.00003 -0.00002 -0.00003 -0.00008 -0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00001 0.00006 0.00004 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00018 0.00009 -0.00046 -0.00002 0.00022 0.00006 -0.00009 0.00004 0.00002 -0.00005 -0.00004 -0.00060 -0.00002 0.00016 -0.00010 -0.00005 0.00006 -0.00004 0.00000 0.00001 0.00003 -0.00005 0.00005 -0.00006 0.00001 -0.00001 -0.00010 0.00002 0.00034 -0.00017 -0.00016 0.00020 -0.00017 -0.00003 -0.00004 0.00044 -0.00040 -0.00003 -0.00021 0.00024 -0.00021 0.00015 0.00006 0.00035 -0.00029 -0.00007 -0.00025 -0.00052 0.00072 0.00019 -0.00010 0.00006 -0.00015 0.00007 -0.00009 0.00003 0.00002 -0.00005 0.00001 0.00000 -0.00001 -0.00003 -0.00009 0.00012 0.00006 -0.00016 0.00009 0.00008 -0.00001 -0.00006 -0.00003 0.00008 -0.00005 0.00001 -0.00001 0.00000 -0.00006 0.00008 0.00024 0.00038 0.00228 -0.00107 0.00198 -0.00136 0.00031 -0.00006 0.00018 -0.00020 -0.00029 -0.00021 -0.00015 -0.00007 -0.00023 -0.00010 0.00012 0.00026 0.00517 0.00503 0.00490 0.00478 0.00465 0.00451 0.00003 0.00005 -0.00005 -0.00003 0.00012 0.00017 -0.00001 0.00003 -0.00479 -0.00156 -0.00453 -0.00130 0.00029 0.00024 0.00004 -0.00001 -0.00044 -0.00012 -0.00019 0.00013 0.00005 0.00000 0.00003 -0.00002 0.00006 0.00003 0.00011 0.00008 0.00023 0.00023 -0.00008 -0.00008 -0.00002 -0.00001 0.00001 0.00001 -0.00012 -0.00013 -0.00012 -0.00013 -0.00008 -0.00001 0.00000 0.00010 -0.00062 -0.00001 0.00016 0.00004 -0.00009 0.00002 0.00002 -0.00005 -0.00004 -0.00083 0.00000 0.00015 -0.00008 -0.00005 0.00006 -0.00003 0.00000 0.00001 0.00002 -0.00005 0.00004 -0.00006 0.00002 -0.00001 -0.00008 0.00001 0.00051 -0.00019 -0.00031 0.00002 -0.00002 0.00000 -0.00002 0.00032 -0.00030 -0.00006 -0.00021 0.00027 -0.00018 0.00015 0.00003 0.00040 -0.00040 -0.00001 -0.00024 -0.00059 0.00077 0.00010 -0.00008 0.00008 -0.00013 0.00009 -0.00007 0.00004 0.00001 -0.00005 0.00001 -0.00001 0.00000 -0.00006 -0.00006 0.00013 0.00002 -0.00017 0.00014 0.00007 -0.00002 -0.00005 -0.00003 0.00007 -0.00004 0.00000 -0.00002 0.00001 -0.00013 0.00009 0.00024 0.00045 0.00227 -0.00098 0.00191 -0.00134 0.00034 -0.00007 0.00013 -0.00029 -0.00032 -0.00027 -0.00010 -0.00005 -0.00024 -0.00009 0.00016 0.00031 0.00543 0.00527 0.00518 0.00500 0.00484 0.00475 0.00002 0.00003 -0.00004 -0.00002 0.00016 0.00018 0.00001 0.00003 -0.00490 -0.00176 -0.00470 -0.00156 0.00026 0.00018 0.00007 -0.00002 -0.00040 -0.00014 -0.00021 0.00005 0.00003 0.00001 0.00002 0.00000 0.00004 0.00002 0.00013 0.00011 0.00025 0.00023 -0.00002 -0.00004 0.00000 -0.00001 0.00003 0.00001 -0.00015 -0.00013 -0.00013 -0.00011 3.46815 3.43876 2.39855 2.69063 2.64164 1.92749 2.71488 2.68766 2.67283 2.87239 2.65943 2.06090 2.65594 2.85141 2.68098 2.68381 2.08471 2.08780 2.08783 2.66730 2.06874 2.06524 2.66245 2.06812 2.66790 2.07270 2.66403 2.06641 2.66191 2.06658 2.25303 2.01532 2.01391 2.06145 2.11388 2.10783 2.02848 2.16765 2.08706 2.09498 2.07319 2.11499 2.06860 2.04542 2.16917 2.04457 2.16090 2.07704 2.16724 2.11378 2.00200 1.99988 1.92839 1.93082 1.86554 1.87149 1.86118 2.10985 2.08607 2.08727 2.05604 2.10423 2.12291 2.11070 2.06516 2.10729 2.10739 2.11544 2.05919 2.07160 2.10951 2.10207 2.07239 2.10884 2.10187 2.07974 2.07646 2.12692 -3.10367 0.04508 -0.01089 3.13786 0.07876 -3.08276 -3.01405 0.10761 -3.12752 0.01392 0.00694 -3.13480 3.12733 -0.02159 -0.00692 3.12735 3.13901 -0.00281 -0.00244 3.13893 0.00973 2.11802 -2.10820 -3.13202 -1.02373 1.03324 0.00241 -3.14081 -3.13168 0.00828 3.13991 0.00063 -0.00146 -3.14075 0.39065 -2.73168 -2.71079 0.45006 -3.12955 0.00248 -0.02610 3.10592 3.12197 0.03336 0.02123 -3.06737 0.00171 3.14097 -3.13825 0.00100 0.01062 -3.13341 -3.12117 0.01799 -0.00111 -3.12880 3.08916 -0.03853 3.14020 0.01030 0.00103 -3.12886 3.13827 -0.01500 -0.01716 3.11275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000039 0.008707 0.002150 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.026868e-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 R25 R26 R27 R28 R29 R30 1 2 3 4 4 4 5 5 6 6 7 7 8 9 9 9 11 11 11 12 12 13 14 14 15 15 16 16 17 17 8 18 10 5 10 19 6 7 8 11 12 20 13 10 14 15 21 22 23 13 24 25 16 26 17 27 18 28 18 29 1.8353 1.8197 1.2693 1.4238 1.3982 1.02 1.4366 1.4222 1.4144 1.52 1.4073 1.0906 1.4055 1.5093 1.4187 1.4201 1.1032 1.1048 1.1048 1.4115 1.0947 1.0929 1.4089 1.0944 1.4118 1.0969 1.4097 1.0935 1.4087 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 10 4 4 6 5 5 8 5 5 12 1 1 6 10 10 14 3 3 4 6 6 6 21 21 22 7 7 13 8 8 12 9 9 16 9 9 17 14 14 18 15 15 18 2 2 16 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 19 19 6 7 7 8 11 11 12 20 20 6 13 13 14 15 15 4 9 9 21 22 23 22 23 23 13 24 24 12 25 25 16 26 26 17 27 27 18 28 28 18 29 29 16 17 17 129.0597 115.4803 115.4062 118.1113 121.1174 120.7701 116.2243 124.1785 119.5972 120.0371 118.7968 121.1647 118.5324 117.1852 124.2824 117.1222 123.8329 119.0062 124.187 121.1445 114.6615 114.5791 110.4934 110.6232 106.8948 107.2233 106.6418 120.8828 119.5225 119.5946 117.8021 120.5637 121.6341 120.9376 118.3283 120.7318 120.7436 121.2154 117.9747 118.69 120.8673 120.4426 118.7407 120.8236 120.4309 119.1603 118.9733 121.863 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 10 10 19 19 5 5 19 19 4 4 7 7 4 4 6 6 5 5 11 11 5 5 5 8 8 8 5 5 20 20 1 1 6 6 14 14 15 15 10 10 15 15 10 10 14 14 7 7 24 24 9 9 26 26 9 9 27 27 14 14 28 28 15 15 29 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 7 6 7 3 9 3 9 8 11 8 11 12 20 12 20 1 13 1 13 21 22 23 21 22 23 13 24 13 24 12 25 12 25 3 4 3 4 16 26 16 26 17 27 17 27 8 25 8 25 18 28 18 28 18 29 18 29 2 17 2 17 2 16 2 -177.82 2.5776 -0.6373 179.7603 4.3824 -176.573 -172.8019 6.2427 -179.2134 0.8018 0.3905 -179.5944 179.2012 -1.2215 -0.3907 179.1867 179.8657 -0.156 -0.1488 179.8296 0.2467 121.0515 -121.0874 -179.7377 -58.9328 58.9282 0.137 -179.9569 -179.4302 0.4759 179.8944 0.0255 -0.0843 -179.9532 22.6632 -156.4134 -155.0474 25.876 -179.3249 0.1317 -1.4993 177.9573 178.8988 1.9195 1.2287 -175.7506 0.0964 179.9638 -179.8096 0.0578 0.606 -179.5321 -178.8375 1.0245 -0.0777 -179.2801 176.9973 -2.2051 179.9199 0.5911 0.0573 -179.2715 179.8182 -0.8518 -0.9762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06189999999987 AuxInfo=1/0/N:11,12,13,7,14,15,16,17,6,9,18,8,5,10,2,1,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:29ClClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;;s3s4s9;s6;s7;s8s12;s9;s9;s14;s15;s2s16s17;s4;s7;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.663643 0.000000 7.089251 6.828791 0.000000 5.256001 6.896438 2.336753 0.000000 4.120373 8.317103 2.984837 1.421745 0.000000 2.801237 9.074776 4.400140 2.455544 1.437514 0.000000 4.624806 9.138439 2.858833 2.471426 1.420804 2.485889 0.000000 1.835229 10.470738 5.324324 3.720264 2.420518 1.414277 2.789884 0.000000 7.647453 4.634911 2.408312 2.446730 3.827125 4.867221 4.510842 6.165871 0.000000 6.587364 6.140225 1.254237 1.392821 2.538398 3.793127 3.025389 4.954677 1.507414 0.000000 3.053408 8.676755 5.253320 2.970343 2.615854 1.520318 3.907429 2.535806 5.019893 4.346503 0.000000 4.090136 10.528980 4.201729 3.753247 2.449112 2.861960 1.406749 2.412652 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3.854743 2.522832 4.832542 3.849918 4.805512 0.000000 5.715973 8.785699 2.107428 2.686642 2.168224 3.463696 1.091250 3.880960 4.183847 2.693720 4.780700 2.181951 3.445830 4.906880 5.178419 6.302451 6.519181 6.973461 3.693198 0.000000 4.156343 7.613529 4.909001 2.582392 2.796643 2.219316 4.209872 3.486081 4.222120 3.834257 1.102976 4.974698 4.706127 5.551181 3.840698 6.370202 4.943344 6.091392 1.806049 4.898383 0.000000 2.927091 9.218512 5.948207 3.736485 3.334747 2.169838 4.531755 2.839947 5.717789 5.073737 1.104847 4.859687 4.182524 6.967450 5.530983 7.873972 6.631346 7.704535 3.257981 5.433706 1.773431 0.000000 2.915243 9.155482 6.004407 3.736836 3.340327 2.171264 4.539600 2.836852 5.698750 5.090488 1.104776 4.864400 4.182221 7.085659 5.302420 7.962821 6.418544 7.652589 3.256354 5.446815 1.777005 1.772084 0.000000 4.947494 11.226686 4.615628 4.634977 3.438723 3.956665 2.166793 3.409113 6.596479 5.093052 5.475364 1.094711 2.172216 7.403767 7.429599 8.798344 8.822300 9.408164 5.485771 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2.890250 2.478464 1.422228 2.485352 0.000000 1.835309 10.459221 5.352125 3.720214 2.420782 1.414448 2.789606 0.000000 7.642390 4.634843 2.422968 2.448326 3.832463 4.864064 4.528125 6.166929 0.000000 6.593371 6.142087 1.269261 1.398226 2.547748 3.797950 3.043131 4.963616 1.509340 0.000000 3.055685 8.642841 5.268468 2.961375 2.612944 1.519995 3.905963 2.536686 5.002660 4.341528 0.000000 4.089541 10.542976 4.234173 3.759439 2.450914 2.861666 1.407303 2.412111 5.926068 4.448545 4.380216 0.000000 2.775021 11.158170 5.324888 4.267423 2.843778 2.493114 2.451930 1.405487 6.650557 5.268900 3.861102 1.411487 0.000000 8.921249 4.100979 2.855440 3.695277 5.001817 6.131394 5.475175 7.385747 1.418713 2.498654 6.332265 6.877276 7.745152 0.000000 7.656384 4.101554 3.692729 2.936521 4.321257 5.029607 5.296672 6.411219 1.420135 2.584906 4.778612 6.627653 7.127811 2.446112 0.000000 10.029571 2.792603 4.252376 4.879730 6.254211 7.273919 6.836404 8.590645 2.460272 3.811407 7.263945 8.242197 9.051647 1.408896 2.832043 0.000000 8.918308 2.789108 4.859393 4.331887 5.723220 6.369104 6.695456 7.765735 2.461644 3.870347 5.951601 8.035962 8.528375 2.830025 1.411772 2.463391 0.000000 10.005413 1.819717 5.059199 5.110084 6.532295 7.351579 7.336743 8.733265 2.815132 4.322618 7.077880 8.728173 9.374153 2.424732 2.426927 1.409731 1.408666 0.000000 5.232724 6.500198 3.219978 1.019987 2.077736 2.562995 3.364507 3.964489 2.509393 2.054059 2.494383 4.527319 4.788987 3.849806 2.519151 4.825873 3.844029 4.798374 0.000000 5.715143 8.815059 2.140141 2.696344 2.169443 3.462960 1.090605 3.880054 4.210150 2.715933 4.778952 2.181387 3.445070 4.941687 5.196306 6.336846 6.540409 7.002060 3.702055 0.000000 4.158883 7.575420 4.915854 2.569336 2.792059 2.218670 4.206800 3.486518 4.197254 3.821962 1.103225 4.972930 4.705853 5.522029 3.813197 6.336018 4.910622 6.055676 1.788241 4.894968 0.000000 2.924637 9.184176 5.967577 3.731518 3.334250 2.169552 4.531996 2.838681 5.704036 5.072888 1.104845 4.859312 4.181669 6.950394 5.510697 7.849792 6.603547 7.675577 3.247746 5.434336 1.773765 0.000000 2.923462 9.109432 6.015925 3.724244 3.335888 2.171159 4.537309 2.840657 5.674501 5.080935 1.104801 4.864690 4.185263 7.060106 5.267759 7.929377 6.376478 7.612010 3.237971 5.443362 1.777492 1.772121 0.000000 4.946865 11.249088 4.647709 4.642290 3.440570 3.956388 2.167316 3.408616 6.617993 5.113235 5.474837 1.094729 2.171853 7.435894 7.439944 8.829355 8.834895 9.430270 5.489844 2.511223 6.052422 5.930993 5.937612 0.000000 2.883844 12.249552 6.337888 5.360036 3.936491 3.472350 3.449668 2.175288 7.740264 6.346808 4.711663 2.191986 1.092872 8.820140 8.211576 10.136225 9.610370 10.466584 5.860707 4.360848 5.643354 4.908745 4.912315 2.525424 0.000000 9.142918 4.973769 2.516153 3.978164 5.110075 6.365120 5.317723 7.505439 2.164275 2.653490 6.783730 6.678210 7.682688 1.094429 3.429510 2.181442 3.924080 3.425826 4.360354 4.623905 6.092577 7.367326 7.580131 7.102186 8.722470 0.000000 6.869258 4.944953 4.047355 2.695830 3.918936 4.389634 5.042951 5.760091 2.198735 2.846740 3.988128 6.269953 6.595403 3.450311 1.096855 3.927514 2.156141 3.410639 2.076058 5.144940 3.037799 4.801920 4.328085 7.161698 7.652395 4.347165 0.000000 11.009463 2.922806 4.916358 5.833789 7.168696 8.243438 7.639105 9.530548 3.454296 4.680549 8.287292 9.035180 9.918809 2.182102 3.925491 1.093499 3.450474 2.178348 5.845654 7.045560 7.373645 8.834993 8.987879 9.546453 10.992221 2.529250 5.020718 0.000000 9.170810 2.917233 5.823806 5.013978 6.338804 6.797153 7.415359 8.188540 3.455961 4.764955 6.174363 8.701064 9.064456 3.923398 2.184305 3.450528 1.093582 2.177332 4.378877 7.365486 5.111658 6.808235 6.450729 9.554753 10.125255 5.017357 2.487080 4.347745 0.000000 0.9145462 0.1180835 0.1054202 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= 201 201 201 201 201 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 47995 LenC2= 8034 LenP2D= 25698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.45D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 201 201 201 201 201 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1588.81346684604 -1588.06065565284 0.752811193205 -1588.76121927487 -0.700563622030 -1589.13104709995 -0.369827825081 -1589.13890781166 -0.007860711706 -1589.15506497986 -0.016157168200 -1589.15652112167 -0.001456141817 -1589.15664491027 -0.000123788594 -1589.15666547712 -0.000020566853 -1589.15672783268 -0.000062355560 -1589.15672208549 0.000005747193 -1589.15672867087 -0.000006585388 -1589.15672871472 -0.000000043844 -1589.15672884257 -0.000000127854 -1589.15672884995 -0.000000007373 -1589.15672885053 -0.000000000590 -1589.15672885057 -0.000000000039 -1589.15672885056 0.000000000018 -1589.15672885 18 1.583288341415e+03 -6.458277023040e+03 1.928012276279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49429383e-01 -7.67882110e-01 3.57762231e-02 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 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.000070144 0.000002616 0.000001790 0.000033019 -0.000013803 0.000002550 -0.001276330 0.019704831 -0.000268034 -0.001510226 -0.005321011 0.000326009 -0.000853446 -0.000925821 0.000075761 0.000392410 0.000315558 -0.000016595 -0.000812477 0.001283832 -0.000207225 -0.000015606 0.000219505 -0.000003930 0.001497246 -0.001534760 -0.000010079 0.004070927 -0.013567735 0.000132836 0.000178632 0.000260504 -0.000034130 -0.000734779 -0.000232648 0.000002223 0.000069901 0.000254698 -0.000024002 -0.000327993 -0.000310400 -0.000137792 0.000037109 0.000354177 0.000132524 0.000065697 -0.000086239 -0.000038328 0.000210328 0.000010443 0.000003844 -0.000128741 0.000000287 -0.000019969 -0.000222075 -0.000295910 -0.000011472 -0.000763181 -0.000448170 0.000040501 0.000305418 0.000259115 -0.000019284 -0.000051341 0.000006536 0.000000306 -0.000009192 0.000010737 -0.000008356 -0.000077470 -0.000004222 -0.000006481 -0.000039111 0.000001529 0.000000925 0.000025934 0.000057744 0.000021488 -0.000062938 0.000012923 0.000060371 0.000033070 0.000002069 0.000002945 0.000035361 -0.000016385 0.000001604 0.019704831 0.002696355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1589.15695728557 -1589.15702677097 -0.000069485398 -1589.15701421947 0.000012551498 -1589.15702844563 -0.000014226160 -1589.15709513993 -0.000066694297 -1589.15709500972 0.000000130205 -1589.15709518277 -0.000000173048 -1589.15709543400 -0.000000251234 -1589.15709547964 -0.000000045638 -1589.15709548027 -0.000000000626 -1589.15709548038 -0.000000000116 -1589.15709548041 -0.000000000024 -1589.15709548043 -0.000000000020 -1589.15709548 13 1.583216254451e+03 -6.456150490336e+03 1.926987025152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V -100.717763 -100.707757 -18.753017 -14.058742 -10.024353 -9.987984 -9.972851 -9.971977 -9.946063 -9.945489 -9.943746 -9.942088 -9.938763 -9.934904 -9.920517 -9.919776 -9.919250 -9.909920 -9.196768 -9.186820 -7.022547 -7.012387 -7.008877 -7.008349 -6.999013 -6.998566 -0.966808 -0.881665 -0.829016 -0.814726 -0.782495 -0.761840 -0.722877 -0.710864 -0.703513 -0.674927 -0.642915 -0.609734 -0.585279 -0.565497 -0.557540 -0.523380 -0.515662 -0.483579 -0.450493 -0.449668 -0.437566 -0.428559 -0.419129 -0.409448 -0.405440 -0.396356 -0.389268 -0.385712 -0.374650 -0.372666 -0.366290 -0.350601 -0.341793 -0.336952 -0.333405 -0.325974 -0.312853 -0.298414 -0.282645 -0.274264 -0.273678 -0.259402 -0.241230 -0.226240 -0.220510 -0.208989 -0.095990 -0.070271 -0.050062 -0.045588 -0.028225 -0.023171 -0.003744 0.028792 0.074241 0.085540 0.087646 0.101344 0.114521 0.121623 0.129931 0.132465 0.135845 0.138336 0.141328 0.156695 0.164982 0.170077 0.179341 0.187650 0.191914 0.210139 0.221540 0.226711 0.239355 0.244875 0.251936 0.265390 0.268820 0.277455 0.278869 0.283636 0.287804 0.299165 0.311629 0.321789 0.326000 0.332198 0.333548 0.341188 0.344004 0.355133 0.356302 0.360418 0.368794 0.369856 0.377882 0.382087 0.386148 0.395632 0.399013 0.403887 0.405123 0.410653 0.417344 0.419545 0.434940 0.454382 0.472733 0.479050 0.491793 0.500590 0.505189 0.525499 0.528399 0.534463 0.564570 0.587159 0.593894 0.601977 0.613976 0.619968 0.632100 0.657560 0.670755 0.673856 0.683351 0.689261 0.702474 0.719237 0.732891 0.752165 0.760993 0.800222 0.805299 0.831130 0.866074 0.882658 0.905567 0.911917 0.918101 0.927598 0.943224 0.951939 0.966450 1.002354 1.019427 1.027609 1.037667 1.056980 1.068757 1.091027 1.111071 1.151862 1.159970 1.177933 1.190443 1.195036 1.233863 1.294513 1.301670 1.342662 1.396612 1.431464 1.457713 1.712958 5.860497 5.873714 5.891967 5.895039 5.909081 5.931782 8.792275 8.822505 22.241834 22.297096 22.462854 22.539147 22.542230 22.552768 22.572987 22.605261 22.635389 22.641268 22.669258 22.690284 22.749981 22.774312 31.494963 41.549773 217.693817 217.726163 137.016879 137.016869 29.117178 22.044266 15.956941 15.956615 15.956614 15.955562 15.953577 15.954872 15.955159 15.954735 15.954609 15.954425 15.954580 15.955865 15.955515 15.954036 21.398099 21.398052 20.479041 20.479310 20.497478 20.497729 20.497269 20.497319 2.438411 2.091706 1.854747 1.957497 2.265930 2.278863 1.591450 1.629801 2.005134 1.984946 1.607696 1.744079 1.498193 1.637486 1.537449 1.710445 1.293916 1.472405 1.502822 1.436457 1.444237 1.471066 1.519339 1.182206 1.143190 1.524154 1.211082 1.590477 1.930649 1.415140 1.179744 1.791722 1.222823 1.429392 1.570488 1.628453 1.672182 1.874992 2.384559 1.726804 2.386616 1.157979 1.819002 1.539687 2.362513 1.577602 1.751679 1.388949 1.500906 1.610162 2.648983 2.680590 1.981036 1.448021 1.739959 1.333101 1.716557 1.293819 1.333613 1.291483 1.347224 1.298105 1.546620 1.615273 1.314564 1.282960 1.227771 1.386258 1.508967 1.667863 1.043973 1.510747 1.319221 1.319226 1.345187 1.230756 1.540528 1.576173 1.529868 1.327382 1.805236 1.333217 1.421978 1.829328 1.392314 1.985647 1.592845 1.512059 2.085350 1.979850 1.608729 1.633053 1.592225 1.600155 2.034447 1.789270 1.650865 1.707985 2.135971 2.044722 1.852134 2.054815 1.916091 2.149504 1.533496 2.212197 2.190950 1.577802 2.051095 1.579154 2.417145 2.717352 2.168535 2.592458 1.945671 2.358386 2.233888 2.219215 3.361756 2.962724 2.561222 2.545658 2.187600 2.554967 3.050747 3.214752 2.858173 2.744702 2.507715 2.548949 2.657649 2.516866 2.779536 2.797541 2.772332 2.678802 2.752288 2.840986 3.044645 2.737293 2.804953 2.911031 3.011158 3.028451 2.937001 2.845990 3.069835 2.958144 2.967002 2.639399 3.301040 3.036895 3.017745 2.804343 2.879811 3.103585 2.833396 2.764216 2.733570 2.947978 2.772790 2.862164 3.421763 3.062510 3.446395 5.060993 16.518639 16.519194 16.514645 16.580805 16.579761 16.512507 34.859836 34.869344 57.409708 57.409493 57.408767 57.406758 57.407312 57.401810 57.409674 57.395157 57.390580 57.394323 57.396548 57.396584 57.382305 57.383625 80.071822 105.844266 561.919176 561.944272 1.583216254451D+03 PT969.800S 2018-04-27T12:24:23.000+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 26 27 28 29 Cl Cl O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.065048 -0.041324 -0.248881 -0.470677 0.344172 0.264265 -0.356604 -0.200744 0.252739 0.138134 -0.784553 -0.223019 -0.262208 -0.332320 -0.343958 -0.210783 -0.220212 -0.098974 0.295095 0.315704 0.196323 0.266468 0.263500 0.235833 0.258732 0.280364 0.225354 0.262562 0.260059 0.00000 -9.98798 -9.97285 -9.97198 -9.94606 -9.94549 -9.94375 -9.94209 -9.93876 -9.93490 -9.92052 -9.91978 -9.91925 -9.90992 -9.19677 -9.18682 -7.02255 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0.02453 0.06259 0.06780 -0.11778 -0.07611 -0.01980 0.00661 0.02859 -0.00325 -0.01514 -0.01264 0.09660 0.00259 0.01055 0.01495 -0.04797 0.00566 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22402 0.97463 1.01023 1.08736 0.92965 1.79437 1.79105 1.80214 0.22792 0.22819 0.22797 0.81717 0.77438 0.90895 0.79898 0.74261 0.98136 0.74384 1.22401 0.97466 1.01029 1.08955 0.92821 1.78418 1.80079 1.80248 0.22869 0.22744 0.22775 0.68775 0.89869 0.91542 0.60384 0.91954 0.97401 1.13251 0.85918 0.97228 0.86736 1.32059 1.03266 1.02456 0.44180 0.22014 0.38487 1.15913 0.83111 0.82098 0.75782 0.96871 0.99932 1.15512 0.14105 0.16646 0.47120 1.17439 0.81399 0.76166 0.34646 0.80362 0.94620 0.81830 -0.07601 -0.13938 0.20444 1.17433 0.81395 0.74766 0.39452 0.89551 0.89156 0.80906 -0.14690 -0.05705 0.21271 1.17434 0.81407 0.75227 0.54961 0.93956 0.92411 0.76609 0.05829 0.14603 0.23378 1.17450 0.81384 0.74585 0.69261 0.86530 0.82546 0.84137 -0.03613 0.02395 0.25466 1.17435 0.81390 0.75211 0.48071 0.90076 0.89718 0.80824 -0.06306 -0.17643 0.15395 1.17451 0.81400 0.78765 0.25360 0.89193 0.85314 0.74903 0.10237 0.06327 0.17614 1.17418 0.81431 0.72094 0.73071 0.91495 0.87730 0.94126 0.21495 0.14870 0.24677 1.17440 0.81411 0.75482 0.54232 0.91880 0.93325 0.75584 -0.02394 0.10691 0.24355 1.17436 0.81410 0.75250 0.52062 0.95020 0.89128 0.78196 0.17028 -0.02365 0.23017 1.17441 0.81401 0.75664 0.56165 0.90591 0.93437 0.76363 0.02306 0.18720 0.21171 1.17438 0.81403 0.75115 0.56154 0.92286 0.89591 0.79299 0.13297 0.08041 0.21782 1.17438 0.81408 0.75387 0.53014 0.93907 0.88915 0.78898 0.10153 0.01218 0.20699 1.17438 0.81408 0.75328 0.52098 0.89967 0.92206 0.79538 -0.03444 0.16885 0.20576 1.17453 0.81398 0.75476 0.63438 0.77469 0.91662 0.83487 -0.03274 0.01769 0.21008 0.49766 0.20810 0.50412 0.18097 0.51878 0.28483 0.50446 0.22888 0.50475 0.23164 0.51444 0.24949 0.51140 0.22961 0.50850 0.21076 0.51573 0.25810 0.51056 0.22678 0.51090 0.22893 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.064814 -0.041137 -0.255971 -0.470909 0.346317 0.264646 -0.358136 -0.201426 0.258285 0.134356 -0.784060 -0.220060 -0.261818 -0.332584 -0.344074 -0.210361 -0.220004 -0.098858 0.294247 0.314903 0.196388 0.266653 0.263611 0.236069 0.258992 0.280746 0.226173 0.262657 0.260169 0.00000 1.28332626e-01 -7.87959277e-01 3.93952030e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3262 -2.0028 0.1001 2.0317 -127.6760 -115.3312 -121.6291 -3.7555 2.1485 2.5615 -6.1306 6.2142 -0.0837 -3.7555 2.1485 2.5615 -56.0887 57.4485 -3.5362 -6.5211 99.4052 1.6105 -1.7108 21.0794 -3.5795 15.6377 -10783.9297 -1465.2228 -192.2897 -113.7247 130.3956 -89.2821 18.9297 41.2583 5.7220 -1901.6552 -1823.8075 -277.2889 39.6434 20.5378 -1.6923 0 -1589.1570955 3.071E-9 7.771E-5 -4.5579285,4.6201333,-0.0622048,-2.7920875,1.5973252,1.9044098 C01 [X(C14H11Cl2N1O1)] 0.1283326 -0.7879593 0.0393952 @ 0.000030186 -0.000000598 0.000001904 -0.000001353 -0.000000459 0.000001162 0.000031154 0.000014417 0.000062362 0.000129420 0.000306664 0.000006384 -0.000011027 -0.000008077 -0.000038336 -0.000013050 -0.000029834 0.000036553 -0.000015412 0.000066698 -0.000014115 -0.000011865 0.000001271 0.000030060 -0.000143285 0.000311500 0.000075614 0.000006736 -0.000490409 -0.000122658 -0.000013259 -0.000007824 -0.000006817 -0.000010508 -0.000033529 -0.000002035 0.000024516 0.000000285 -0.000004918 0.000028693 0.000014677 -0.000010630 -0.000016794 -0.000084812 -0.000000858 -0.000007265 -0.000007940 -0.000010959 0.000035073 0.000016116 0.000005657 -0.000016554 -0.000024848 -0.000012496 -0.000000478 0.000007649 0.000000273 0.000014911 -0.000032793 0.000003055 -0.000029760 -0.000005293 0.000040608 -0.000007965 -0.000000968 -0.000019509 0.000007222 -0.000012166 -0.000013797 -0.000005299 -0.000002201 -0.000003350 -0.000004101 -0.000000232 0.000001940 -0.000010476 -0.000016504 -0.000012114 -0.000000411 0.000023070 0.000011785 0.000000439 -0.000001969 -0.000003591 0.000010512 -0.000001893 -0.000001171 269.06189999999987 AuxInfo=1/0/N:11,12,13,7,14,15,16,17,6,9,18,8,5,10,2,1,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:29ClClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;;s3s4s9;s6;s7;s8s12;s9;s9;s14;s15;s2s16s17;s4;s7;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000295239 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H11Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.06189999999987 0 1 AuxInfo=1/0/N:11,12,13,7,14,15,16,17,6,9,18,8,5,10,2,1,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:29ClClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;;s3s4s9;s6;s7;s8s12;s9;s9;s14;s15;s2s16s17;s4;s7;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8292.inp" -scrdir="/scratch/" chk=000295239-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295239 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000496 0.000078 0.032682 0.009384 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.901933e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1356.7901042062 218 500 218 72 72 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06189999999987 AuxInfo=1/0/N:11,12,13,7,14,15,16,17,6,9,18,8,5,10,2,1,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:29ClClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;;s3s4s9;s6;s7;s8s12;s9;s9;s14;s15;s2s16s17;s4;s7;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.638568 0.000000 7.115799 6.840329 0.000000 5.253863 6.895029 2.358064 0.000000 4.120352 8.317513 3.010219 1.423769 0.000000 2.801600 9.060721 4.423565 2.453228 1.436571 0.000000 4.624610 9.154275 2.890249 2.478464 1.422228 2.485353 0.000000 1.835309 10.459221 5.352125 3.720214 2.420782 1.414449 2.789606 0.000000 7.642390 4.634842 2.422969 2.448327 3.832463 4.864065 4.528126 6.166930 0.000000 6.593371 6.142087 1.269262 1.398226 2.547748 3.797950 3.043131 4.963616 1.509341 0.000000 3.055685 8.642841 5.268468 2.961375 2.612943 1.519995 3.905963 2.536686 5.002661 4.341528 0.000000 4.089542 10.542976 4.234172 3.759439 2.450914 2.861666 1.407303 2.412111 5.926068 4.448545 4.380216 0.000000 2.775020 11.158170 5.324889 4.267423 2.843778 2.493114 2.451931 1.405487 6.650558 5.268901 3.861101 1.411488 0.000000 8.921248 4.100978 2.855440 3.695277 5.001817 6.131394 5.475175 7.385747 1.418712 2.498653 6.332266 6.877276 7.745153 0.000000 7.656383 4.101554 3.692729 2.936521 4.321256 5.029606 5.296672 6.411219 1.420135 2.584905 4.778612 6.627653 7.127811 2.446112 0.000000 10.029570 2.792603 4.252376 4.879730 6.254211 7.273919 6.836403 8.590646 2.460272 3.811406 7.263945 8.242197 9.051648 1.408896 2.832043 0.000000 8.918307 2.789108 4.859393 4.331887 5.723220 6.369104 6.695456 7.765735 2.461644 3.870346 5.951601 8.035962 8.528375 2.830025 1.411772 2.463391 0.000000 10.005413 1.819717 5.059200 5.110084 6.532295 7.351579 7.336743 8.733265 2.815131 4.322617 7.077880 8.728173 9.374153 2.424732 2.426927 1.409730 1.408667 0.000000 5.232724 6.500198 3.219977 1.019986 2.077735 2.562994 3.364507 3.964489 2.509393 2.054059 2.494384 4.527319 4.788987 3.849806 2.519151 4.825873 3.844029 4.798375 0.000000 5.715142 8.815059 2.140141 2.696344 2.169443 3.462960 1.090604 3.880055 4.210150 2.715934 4.778951 2.181387 3.445071 4.941687 5.196305 6.336846 6.540409 7.002059 3.702054 0.000000 4.158883 7.575420 4.915854 2.569336 2.792059 2.218670 4.206800 3.486518 4.197254 3.821961 1.103225 4.972931 4.705854 5.522028 3.813196 6.336018 4.910621 6.055675 1.788242 4.894968 0.000000 2.924637 9.184175 5.967577 3.731518 3.334250 2.169551 4.531996 2.838681 5.704036 5.072888 1.104845 4.859312 4.181669 6.950393 5.510696 7.849792 6.603547 7.675576 3.247746 5.434336 1.773765 0.000000 2.923462 9.109432 6.015925 3.724244 3.335888 2.171159 4.537309 2.840657 5.674501 5.080935 1.104800 4.864690 4.185264 7.060106 5.267759 7.929377 6.376478 7.612010 3.237971 5.443362 1.777493 1.772122 0.000000 4.946865 11.249088 4.647709 4.642290 3.440570 3.956388 2.167316 3.408616 6.617994 5.113235 5.474837 1.094729 2.171854 7.435895 7.439944 8.829355 8.834895 9.430270 5.489844 2.511224 6.052422 5.930993 5.937612 0.000000 2.883844 12.249552 6.337888 5.360036 3.936491 3.472350 3.449668 2.175288 7.740265 6.346809 4.711663 2.191986 1.092872 8.820140 8.211576 10.136225 9.610370 10.466584 5.860707 4.360847 5.643354 4.908745 4.912316 2.525423 0.000000 9.142918 4.973769 2.516154 3.978164 5.110075 6.365120 5.317722 7.505439 2.164275 2.653490 6.783730 6.678210 7.682689 1.094429 3.429510 2.181442 3.924081 3.425826 4.360354 4.623905 6.092577 7.367326 7.580131 7.102187 8.722470 0.000000 6.869259 4.944953 4.047356 2.695831 3.918937 4.389634 5.042951 5.760091 2.198735 2.846740 3.988129 6.269954 6.595404 3.450311 1.096854 3.927514 2.156140 3.410639 2.076059 5.144940 3.037799 4.801920 4.328086 7.161699 7.652396 4.347165 0.000000 11.009464 2.922806 4.916358 5.833789 7.168697 8.243439 7.639105 9.530549 3.454296 4.680550 8.287292 9.035180 9.918810 2.182102 3.925491 1.093500 3.450475 2.178348 5.845654 7.045560 7.373645 8.834993 8.987879 9.546453 10.992221 2.529250 5.020719 0.000000 9.170810 2.917234 5.823806 5.013978 6.338804 6.797153 7.415359 8.188541 3.455960 4.764955 6.174363 8.701064 9.064456 3.923398 2.184305 3.450528 1.093581 2.177333 4.378877 7.365485 5.111658 6.808235 6.450729 9.554753 10.125256 5.017357 2.487079 4.347745 0.000000 C14H11Cl2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06189999999987 AuxInfo=1/0/N:11,12,13,7,14,15,16,17,6,9,18,8,5,10,2,1,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:29ClClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;;s3s4s9;s6;s7;s8s12;s9;s9;s14;s15;s2s16s17;s4;s7;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9145462 0.1180835 0.1054202 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= 9591 NPrTT= 47995 LenC2= 8034 LenP2D= 25698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.45D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 201 201 201 201 201 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1588.81258458029 -1588.04165163291 0.770932947385 -1588.71001657377 -0.668364940857 -1589.11466869207 -0.404652118303 -1589.11465801946 0.000010672613 -1589.15557737296 -0.040919353506 -1589.15665971898 -0.001082346022 -1589.15692833754 -0.000268618558 -1589.15699041445 -0.000062076912 -1589.15701558479 -0.000025170335 -1589.15704069821 -0.000025113416 -1589.15704306361 -0.000002365401 -1589.15709049208 -0.000047428472 -1589.15709057247 -0.000000080397 -1589.15709053947 0.000000033002 -1589.15709077097 -0.000000231499 -1589.15709078084 -0.000000009873 -1589.15709078191 -0.000000001063 -1589.15709078201 -0.000000000099 -1589.15709078205 -0.000000000044 -1589.15709078203 0.000000000023 -1589.15709078 21 1.583216236068e+03 -6.456150418739e+03 1.926986987683e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 402653184 MDV= 117564777 LenX= 117564777 LenY= 117516812 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184704. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.17D-14 1.11D-09 XBig12= 6.81D+02 1.51D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.17D-14 1.11D-09 XBig12= 1.33D+02 2.08D+00. 87 vectors produced by pass 2 Test12= 1.17D-14 1.11D-09 XBig12= 7.30D-01 1.39D-01. 87 vectors produced by pass 3 Test12= 1.17D-14 1.11D-09 XBig12= 8.21D-04 3.94D-03. 75 vectors produced by pass 4 Test12= 1.17D-14 1.11D-09 XBig12= 2.08D-07 3.15D-05. 16 vectors produced by pass 5 Test12= 1.17D-14 1.11D-09 XBig12= 3.22D-11 6.08D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.11D-09 XBig12= 4.50D-15 7.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 441 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.712 -5.158 185.522 6.644 6.298 78.734 525.440 -0.370 406.235 17.106 20.252 125.265 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1776.600S 2018-04-27T12:31:53.000+02:00 -100.71776 -100.70776 -18.75302 -14.05874 -10.02435 -9.98798 -9.97285 -9.97198 -9.94606 -9.94549 -9.94375 -9.94209 -9.93876 -9.93490 -9.92052 -9.91978 -9.91925 -9.90992 -9.19677 -9.18682 -7.02255 -7.01239 -7.00888 -7.00835 -6.99902 -6.99857 -0.96681 -0.88166 -0.82902 -0.81473 -0.78250 -0.76184 -0.72288 -0.71086 -0.70351 -0.67493 -0.64292 -0.60973 -0.58528 -0.56550 -0.55754 -0.52338 -0.51566 -0.48358 -0.45049 -0.44967 -0.43757 -0.42856 -0.41913 -0.40945 -0.40544 -0.39636 -0.38927 -0.38571 -0.37465 -0.37267 -0.36629 -0.35060 -0.34179 -0.33695 -0.33340 -0.32597 -0.31285 -0.29841 -0.28264 -0.27426 -0.27368 -0.25940 -0.24123 -0.22624 -0.22051 -0.20899 -0.09599 -0.07027 -0.05006 -0.04559 -0.02823 -0.02317 -0.00374 0.02879 0.07424 0.08554 0.08765 0.10134 0.11452 0.12162 0.12993 0.13247 0.13584 0.13834 0.14133 0.15669 0.16498 0.17008 0.17934 0.18765 0.19191 0.21014 0.22154 0.22671 0.23935 0.24488 0.25194 0.26540 0.26882 0.27746 0.27887 0.28364 0.28781 0.29917 0.31163 0.32179 0.32600 0.33220 0.33355 0.34119 0.34400 0.35514 0.35630 0.36042 0.36879 0.36986 0.37789 0.38209 0.38614 0.39563 0.39901 0.40389 0.40513 0.41065 0.41735 0.41955 0.43494 0.45439 0.47273 0.47905 0.49179 0.50059 0.50519 0.52550 0.52840 0.53446 0.56457 0.58716 0.59389 0.60197 0.61397 0.61996 0.63210 0.65755 0.67075 0.67386 0.68335 0.68926 0.70247 0.71923 0.73289 0.75217 0.76100 0.80022 0.80529 0.83113 0.86608 0.88266 0.90557 0.91192 0.91810 0.92760 0.94322 0.95194 0.96645 1.00235 1.01943 1.02761 1.03767 1.05698 1.06876 1.09103 1.11107 1.15186 1.15997 1.17793 1.19044 1.19504 1.23387 1.29451 1.30167 1.34266 1.39661 1.43146 1.45771 1.71296 5.86050 5.87371 5.89197 5.89504 5.90908 5.93177 8.79228 8.82250 22.24183 22.29710 22.46285 22.53915 22.54223 22.55277 22.57299 22.60526 22.63539 22.64127 22.66926 22.69028 22.74998 22.77431 31.49496 41.54977 217.69382 217.72616 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.064820 -0.041131 -0.255974 -0.470916 0.346335 0.264609 -0.358140 -0.201417 0.258291 0.134387 -0.784063 -0.220057 -0.261824 -0.332595 -0.344077 -0.210345 -0.220000 -0.098878 0.294244 0.314909 0.196390 0.266656 0.263615 0.236066 0.258993 0.280752 0.226172 0.262652 0.260167 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 18 Cl Cl O N C C C C C C C C C C C C C C -0.064820 -0.041131 -0.255974 -0.176672 0.346335 0.264609 -0.043231 -0.201417 0.258291 0.134387 -0.057401 0.016009 -0.002832 -0.051844 -0.117905 0.052306 0.040167 -0.098878 0.00000 1.15760047e-01 -7.90123989e-01 3.48078515e-02 3.20712053e+02 -5.15840337e+00 1.85522276e+02 6.64410289e+00 6.29767991e+00 7.87342627e+01 -125.7841 -4.0888 -0.0018 -0.0004 0.0002 2.6673 5.7527 26.8747 30.3480 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -125.7834 26.8396 30.3093 46.6864 74.1146 91.8623 130.6692 174.3837 191.2399 208.5753 240.3981 262.6995 294.6582 314.1604 322.8106 370.7416 397.8569 408.4206 461.8143 482.4248 502.0832 517.3741 538.7122 558.3288 620.5529 625.8192 639.0135 677.6435 716.3050 719.1720 741.2155 781.6989 792.4178 821.1645 844.4890 854.5760 867.8030 914.6719 950.9375 984.4607 991.8523 995.2811 999.4850 1031.8121 1069.0780 1073.7032 1084.9555 1113.4997 1144.3987 1187.5024 1198.7473 1211.1319 1242.8023 1287.6387 1300.0444 1359.9888 1368.6844 1394.3005 1407.3428 1422.3726 1446.4864 1456.0101 1471.9208 1478.3630 1507.6335 1569.4826 1582.9491 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