Gaussian 09 GINC-KIMIK2079 CBGUSER 000278299 EM64L-G09RevD.01 25-Mar-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:18,11,16,8,9,12,13,15,14,5,17,6,7,10,2,1,4,3/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:29ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4;s3;s6;s6;s1s5;s5;s7s8;s7s9;s4s5;s10;s11;s2s15s16;s3;s8;s9;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26178.inp" -scrdir="/scratch/" chk=000278299.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278299 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 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 14 15 15 16 16 18 18 18 10 17 7 18 6 14 10 11 14 8 9 12 13 12 19 13 20 15 16 21 22 23 24 17 25 17 26 27 28 29 1.7237 1.7225 1.3756 1.4484 1.426 1.2965 1.4053 1.4077 1.4803 1.4085 1.4137 1.4013 1.4122 1.3953 1.0925 1.3872 1.0899 1.3965 1.396 1.0953 1.0852 1.0883 1.1027 1.3965 1.0915 1.3975 1.0906 1.0937 1.0937 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 10 10 11 4 4 8 3 3 12 6 6 12 6 6 13 1 1 5 5 5 16 7 7 8 7 7 9 4 4 5 10 10 17 11 11 17 2 2 15 3 3 3 27 27 28 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 14 11 14 14 8 9 9 12 13 13 12 19 19 13 20 20 5 15 15 16 21 21 8 22 22 9 23 23 5 24 24 17 25 25 17 26 26 15 16 16 27 28 29 28 29 29 117.9378 122.4086 118.2152 120.9208 120.8633 115.5755 124.423 119.9287 125.6617 112.5447 121.7935 120.4293 119.439 120.1312 120.2537 120.1389 119.6022 120.0509 117.8444 122.1025 120.9059 119.0637 120.0288 118.7004 121.5232 119.7759 118.887 119.3843 121.7287 118.4425 126.3168 115.2406 117.8213 121.0552 121.1233 118.9423 120.5164 120.541 118.8391 119.1515 122.0094 110.3493 110.3509 101.6983 112.0383 110.9757 110.9735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 7 7 7 14 14 6 6 11 11 14 14 10 10 14 14 10 10 11 11 4 4 9 9 4 4 8 8 3 3 13 13 3 3 12 12 6 6 19 19 6 6 20 20 1 1 5 5 5 5 21 21 10 10 25 25 11 11 26 26 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 7 7 18 18 18 6 6 14 14 10 10 10 10 11 11 11 11 14 14 14 14 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 12 13 27 28 29 8 9 5 24 1 15 1 15 16 21 16 21 4 24 4 24 12 19 12 19 13 20 13 20 8 22 8 22 9 23 9 23 7 22 7 22 7 23 7 23 17 25 17 25 17 26 17 26 2 16 2 16 2 15 2 15 0.2555 -179.6192 62.1272 -62.2347 179.9472 154.1206 -28.9957 179.206 -0.7665 178.8874 -0.57 -1.431 179.1115 0.6477 -178.8969 -179.0341 1.4213 150.6136 -29.4109 -29.7132 150.2623 178.0112 -2.2379 0.9772 -179.2718 -177.2127 1.9623 -0.4564 178.7186 -179.8715 -0.1007 -0.0076 179.7632 -179.6032 0.4454 0.5166 -179.4349 -0.7393 179.4858 179.5114 -0.2635 -0.2767 179.6736 -179.4562 0.4941 -179.3602 0.47 0.1086 179.9388 -0.2694 179.923 179.2708 -0.5367 -179.7952 0.2944 0.3747 -179.5357 179.8744 -0.2154 -0.3181 179.592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 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= 7733 LenP2D= 24610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.76D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00442 0.00584 0.01052 0.01701 0.01832 0.01939 0.01998 0.02004 0.02014 0.02047 0.02056 0.02068 0.02073 0.02089 0.02100 0.02111 0.02115 0.02127 0.02131 0.02135 0.02148 0.02152 0.02985 0.04542 0.09977 0.10609 0.14990 0.15358 0.15961 0.15999 0.16000 0.16000 0.16005 0.16028 0.16055 0.16112 0.16463 0.19126 0.21519 0.22314 0.22487 0.22778 0.23314 0.24454 0.24564 0.24923 0.24994 0.25115 0.25359 0.26666 0.27496 0.32540 0.33084 0.33528 0.33902 0.34218 0.34390 0.34523 0.34549 0.34711 0.34792 0.34912 0.35003 0.35323 0.36076 0.39323 0.40835 0.41463 0.41545 0.41871 0.42363 0.44135 0.45084 0.45215 0.45858 0.46042 0.46574 0.47004 0.49547 0.54916 0.68654 RFO step: Lambda=-6.12140061D-08. 1 2 3 0.00175796 0.00000123 0.00000000 0.00000078 0.00000004 0.00000004 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 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 3.45988 3.43663 2.64462 2.77087 2.68000 2.48146 2.68442 2.69669 2.78230 2.68272 2.70361 2.68024 2.68547 2.66244 2.06857 2.64785 2.07086 2.66011 2.65458 2.06827 2.06701 2.06791 2.08892 2.65993 2.06405 2.66837 2.06609 2.09213 2.09219 2.07782 2.05353 2.13768 2.03741 2.14581 2.09996 2.03183 2.18724 2.06366 2.17774 2.01066 2.09471 2.12200 2.05497 2.10616 2.10633 2.10147 2.07497 2.10481 2.03401 2.14437 2.13039 2.03568 2.11712 2.08148 2.11599 2.08569 2.09771 2.06616 2.11926 2.10216 2.15519 2.02558 2.05724 2.11038 2.11557 2.06883 2.11221 2.10214 2.07142 2.08364 2.12812 1.94118 1.94137 1.83432 1.91438 1.91563 1.91551 -0.00081 -3.12850 1.07229 -1.06722 -3.13904 2.83042 -0.34417 3.10437 -0.06213 -3.14081 0.00122 0.00149 -3.13967 -0.00244 3.13993 3.13847 -0.00234 3.12832 0.00985 -0.01255 -3.13102 -3.13867 -0.00805 0.03349 -3.11907 -3.12731 -0.01693 -0.01927 3.09111 -3.13005 0.00257 -0.00299 3.12963 -3.13801 0.01395 0.01678 -3.11445 -0.02258 3.12783 3.13031 -0.00247 -0.00538 3.12553 -3.11623 0.01467 -3.14062 0.00099 0.00055 -3.14102 0.00183 -3.14065 -3.14058 0.00013 3.14103 -0.00124 -0.00058 3.14034 3.14099 0.00009 0.00028 -3.14063 0.00006 0.00009 -0.00001 -0.00002 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 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 0.00025 0.00029 0.00008 0.00002 -0.00005 0.00008 0.00000 0.00005 -0.00015 0.00001 0.00006 0.00004 -0.00002 -0.00005 0.00001 -0.00002 -0.00001 -0.00005 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00011 -0.00006 0.00003 0.00002 -0.00017 0.00026 -0.00009 0.00006 -0.00002 -0.00005 0.00009 -0.00011 0.00002 0.00001 0.00013 -0.00014 -0.00007 0.00004 0.00003 0.00006 -0.00007 0.00002 -0.00002 0.00005 -0.00003 0.00006 -0.00002 -0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00007 0.00005 0.00003 -0.00007 0.00002 0.00005 0.00004 0.00003 -0.00001 -0.00006 0.00000 0.00001 -0.00012 -0.00011 0.00010 0.00014 0.00012 0.00151 0.00170 -0.00017 0.00003 -0.00016 -0.00012 -0.00031 -0.00027 0.00010 0.00015 0.00024 0.00029 -0.00051 -0.00069 -0.00067 -0.00085 0.00010 0.00008 -0.00008 -0.00010 -0.00018 -0.00011 0.00001 0.00008 -0.00003 0.00001 -0.00004 -0.00001 -0.00004 -0.00009 -0.00002 -0.00008 0.00010 0.00006 0.00011 0.00008 0.00004 0.00010 -0.00003 0.00003 0.00008 -0.00006 0.00004 -0.00011 0.00000 -0.00014 -0.00005 -0.00020 0.00008 0.00007 0.00022 0.00021 -0.00010 -0.00009 0.00005 0.00006 0.00010 0.00013 -0.00006 -0.00003 -0.00006 -0.00001 0.00001 0.00000 0.00006 0.00006 -0.00004 -0.00007 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00004 -0.00002 -0.00003 -0.00005 -0.00002 -0.00004 -0.00004 0.00002 -0.00004 -0.00002 -0.00006 0.00002 0.00003 -0.00006 0.00007 0.00000 -0.00006 -0.00002 0.00008 0.00004 -0.00004 0.00001 -0.00002 0.00002 0.00001 -0.00004 -0.00010 0.00014 -0.00002 0.00000 0.00002 -0.00008 0.00001 0.00007 -0.00001 0.00004 -0.00002 -0.00004 0.00004 0.00000 -0.00018 0.00013 0.00005 -0.00001 -0.00002 0.00003 -0.00007 -0.00005 0.00012 -0.00005 -0.00005 0.00002 0.00005 0.00001 0.00002 -0.00004 -0.00021 0.00010 0.00011 0.00010 0.00125 0.00143 0.00028 0.00038 0.00005 0.00010 0.00006 0.00011 -0.00006 -0.00011 -0.00007 -0.00012 0.00012 0.00003 0.00013 0.00004 -0.00004 0.00009 -0.00020 -0.00007 -0.00002 0.00011 0.00016 0.00029 -0.00009 -0.00013 0.00008 0.00004 0.00003 -0.00001 -0.00012 -0.00016 0.00009 0.00013 -0.00005 -0.00001 0.00000 0.00004 -0.00012 -0.00009 -0.00001 0.00008 -0.00006 0.00002 -0.00002 0.00015 0.00003 0.00019 0.00002 -0.00002 -0.00007 -0.00011 0.00002 0.00006 -0.00014 -0.00010 0.00036 0.00042 0.00002 -0.00001 -0.00011 0.00007 0.00001 0.00005 -0.00009 0.00007 0.00001 -0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00000 -0.00005 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00006 -0.00003 -0.00002 -0.00002 0.00000 -0.00005 0.00009 -0.00011 0.00006 0.00006 -0.00023 0.00033 -0.00009 0.00000 -0.00003 0.00003 0.00013 -0.00015 0.00003 -0.00001 0.00015 -0.00013 -0.00011 -0.00006 0.00017 0.00004 -0.00007 0.00003 -0.00009 0.00006 0.00004 0.00004 0.00001 -0.00006 -0.00006 0.00005 0.00002 -0.00018 0.00013 0.00005 -0.00008 0.00002 0.00006 -0.00013 -0.00004 0.00017 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00003 -0.00017 -0.00032 0.00021 0.00025 0.00022 0.00276 0.00312 0.00012 0.00041 -0.00011 -0.00001 -0.00025 -0.00015 0.00003 0.00004 0.00017 0.00018 -0.00039 -0.00067 -0.00054 -0.00081 0.00006 0.00018 -0.00028 -0.00017 -0.00020 0.00000 0.00017 0.00037 -0.00012 -0.00013 0.00004 0.00003 -0.00001 -0.00010 -0.00015 -0.00024 0.00018 0.00019 0.00006 0.00007 0.00004 0.00014 -0.00016 -0.00006 0.00007 0.00001 -0.00002 -0.00008 -0.00002 0.00000 -0.00002 0.00000 0.00010 0.00004 0.00015 0.00010 -0.00008 -0.00003 -0.00009 -0.00004 3.46023 3.43705 2.64464 2.77087 2.67989 2.48153 2.68443 2.69674 2.78221 2.68279 2.70362 2.68021 2.68547 2.66241 2.06858 2.64783 2.07085 2.66005 2.65459 2.06829 2.06700 2.06791 2.08888 2.65990 2.06403 2.66831 2.06606 2.09212 2.09217 2.07782 2.05348 2.13777 2.03730 2.14586 2.10002 2.03160 2.18757 2.06358 2.17774 2.01062 2.09474 2.12213 2.05482 2.10619 2.10632 2.10162 2.07484 2.10470 2.03395 2.14454 2.13043 2.03561 2.11715 2.08139 2.11604 2.08572 2.09776 2.06617 2.11921 2.10210 2.15524 2.02560 2.05705 2.11051 2.11562 2.06875 2.11224 2.10219 2.07129 2.08360 2.12829 1.94116 1.94135 1.83432 1.91437 1.91565 1.91553 -0.00098 -3.12881 1.07249 -1.06698 -3.13882 2.83319 -0.34105 3.10449 -0.06172 -3.14092 0.00121 0.00124 -3.13982 -0.00240 3.13997 3.13864 -0.00217 3.12792 0.00918 -0.01309 -3.13183 -3.13861 -0.00787 0.03321 -3.11924 -3.12751 -0.01693 -0.01910 3.09148 -3.13017 0.00245 -0.00295 3.12966 -3.13801 0.01386 0.01663 -3.11469 -0.02239 3.12802 3.13037 -0.00240 -0.00533 3.12567 -3.11638 0.01461 -3.14055 0.00100 0.00053 -3.14111 0.00181 -3.14065 -3.14060 0.00012 3.14113 -0.00120 -0.00042 3.14044 3.14092 0.00006 0.00019 -3.14067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000014 0.007038 0.001758 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.008690e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 14 15 15 16 16 18 18 18 10 17 7 18 6 14 10 11 14 8 9 12 13 12 19 13 20 15 16 21 22 23 24 17 25 17 26 27 28 29 1.8309 1.8186 1.3995 1.4663 1.4182 1.3131 1.4205 1.427 1.4723 1.4196 1.4307 1.4183 1.4211 1.4089 1.0946 1.4012 1.0958 1.4077 1.4047 1.0945 1.0938 1.0943 1.1054 1.4076 1.0922 1.412 1.0933 1.1071 1.1071 1.0995 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 6 10 10 11 4 4 8 3 3 12 6 6 12 6 6 13 1 1 5 5 5 16 7 7 8 7 7 9 4 4 5 10 10 17 11 11 17 2 2 15 3 3 3 27 27 28 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 14 11 14 14 8 9 9 12 13 13 12 19 19 13 20 20 5 15 15 16 21 21 8 22 22 9 23 23 5 24 24 17 25 25 17 26 26 15 16 16 27 28 29 28 29 29 117.6588 122.4799 116.7352 122.9458 120.319 116.4151 125.3199 118.2392 124.7751 115.2022 120.0179 121.5818 117.7411 120.6741 120.6839 120.4054 118.8871 120.5966 116.5401 122.8633 122.0623 116.6357 121.302 119.26 121.2371 119.501 120.1902 118.3822 121.4249 120.4451 123.4834 116.0573 117.8711 120.9159 121.213 118.5355 121.021 120.4435 118.6839 119.3837 121.9324 111.2212 111.2324 105.0987 109.6859 109.7576 109.7504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 7 7 7 14 14 6 6 11 11 14 14 10 10 14 14 10 10 11 11 4 4 9 9 4 4 8 8 3 3 13 13 3 3 12 12 6 6 19 19 6 6 20 20 1 1 5 5 5 5 21 21 10 10 25 25 11 11 26 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 7 7 18 18 18 6 6 14 14 10 10 10 10 11 11 11 11 14 14 14 14 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 12 13 27 28 29 8 9 5 24 1 15 1 15 16 21 16 21 4 24 4 24 12 19 12 19 13 20 13 20 8 22 8 22 9 23 9 23 7 22 7 22 7 23 7 23 17 25 17 25 17 26 17 26 2 16 2 16 2 15 2 -0.0463 -179.2496 61.4375 -61.1474 -179.8536 162.1713 -19.7198 177.8674 -3.5597 -179.955 0.07 0.0853 -179.8896 -0.1396 179.9049 179.8212 -0.1343 179.2392 0.5642 -0.719 -179.3941 -179.8324 -0.4611 1.919 -178.7097 -179.1817 -0.9698 -1.1042 177.1077 -179.3385 0.1473 -0.171 179.3148 -179.7945 0.7996 0.9612 -178.4447 -1.2935 179.2116 179.3535 -0.1414 -0.308 179.0795 -178.5468 0.8407 -179.9442 0.0567 0.0316 -179.9674 0.1046 -179.946 -179.942 0.0074 179.968 -0.0711 -0.033 179.928 179.9657 0.0049 0.016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:18,11,16,8,9,12,13,15,14,5,17,6,7,10,2,1,4,3/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:29ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4;s3;s6;s6;s1s5;s5;s7s8;s7s9;s4s5;s10;s11;s2s15s16;s3;s8;s9;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.358988 0.000000 8.692397 12.288017 0.000000 4.235732 6.721044 5.575449 0.000000 2.715130 4.517932 7.836655 2.387562 0.000000 5.133432 8.139913 4.151073 1.425957 3.731872 0.000000 7.482182 10.921447 1.375607 4.204037 6.487271 2.781686 0.000000 6.236252 8.938364 3.706545 2.398223 4.751245 1.408534 2.405867 0.000000 5.380699 8.921674 3.603625 2.512166 4.430669 1.413685 2.410647 2.443237 0.000000 1.723702 3.977245 8.844703 3.619378 1.405271 4.858772 7.528131 5.903010 5.406471 0.000000 4.009193 3.988991 8.403610 2.884274 1.407678 4.286340 7.039873 5.097407 5.160841 2.413885 0.000000 7.334754 10.322154 2.470494 3.694889 6.062870 2.433429 1.401251 1.395293 2.820696 7.175240 6.457025 0.000000 6.614701 10.299324 2.318665 3.762122 5.805741 2.428744 1.412194 2.815439 1.387172 6.763891 6.498115 2.458238 0.000000 3.037447 5.998157 6.402158 1.296481 1.480342 2.386605 5.071407 3.572312 2.975112 2.510800 2.512162 4.781879 4.343767 0.000000 2.677665 2.690318 10.183944 4.803241 2.451683 6.128392 8.850041 7.097145 6.746503 1.396478 2.813550 8.418427 8.116505 3.804388 0.000000 4.512894 2.695464 9.794988 4.261904 2.439087 5.673603 8.429368 6.429128 6.543400 2.789433 1.396021 7.803435 7.889085 3.796220 2.443775 0.000000 3.969152 1.722549 10.584225 5.030620 2.795393 6.441293 9.221232 7.295090 7.205826 2.391762 2.406283 8.667007 8.583391 4.275650 1.396453 1.397521 0.000000 9.768127 13.155399 1.448430 6.457143 8.799336 5.076599 2.420174 4.267441 4.825689 9.848614 9.261708 2.874616 3.662499 7.421006 11.152694 10.628389 11.479583 0.000000 6.411827 8.585038 4.619050 2.583224 4.728521 2.165661 3.401865 1.092474 3.429877 5.890377 4.874841 2.161182 3.907783 3.813157 6.956439 6.104345 7.021442 4.946939 0.000000 4.863043 8.565524 4.464285 2.777094 4.152812 2.175682 3.401566 3.431354 1.089889 4.988452 5.001282 3.910521 2.146102 2.772086 6.321225 6.325614 6.867747 5.777322 4.329706 0.000000 4.877151 4.858278 7.868615 2.609879 2.163124 3.889051 6.523172 4.547577 4.849670 3.406157 1.095266 5.874449 6.102284 2.717408 3.908742 2.163060 3.403047 8.654304 4.284354 4.842924 0.000000 8.219867 11.004065 2.777317 4.549252 6.895951 3.414689 2.175171 2.151395 3.905917 8.015457 7.189384 1.085226 3.446135 5.698713 9.209575 8.487580 9.392886 2.596610 2.482635 4.995734 6.552951 0.000000 7.095105 11.002122 2.494506 4.671286 6.527222 3.427387 2.164917 3.903260 2.167135 7.392798 7.286035 3.432587 1.088294 5.073548 8.754441 8.659052 9.291646 3.942326 4.995671 2.497992 6.938870 4.331832 0.000000 2.655183 6.537638 6.315950 2.142438 2.190745 2.732077 5.076375 4.047114 2.810299 2.737930 3.419196 5.062441 4.128779 1.102655 4.112202 4.591936 4.843631 7.463043 4.502151 2.305468 3.730053 6.055750 4.673453 0.000000 2.826708 2.850017 10.992629 5.749953 3.441191 7.019463 9.683144 8.005696 7.558399 2.171189 3.905017 9.298078 8.907687 4.681243 1.091480 3.433558 2.171881 11.984767 7.886397 7.074906 5.000188 10.095772 9.491246 4.818590 0.000000 5.603398 2.847450 10.355600 4.942718 3.428597 6.312945 9.001507 6.941469 7.242379 3.880030 2.164390 8.301025 8.545698 4.674927 3.428629 1.090627 2.166002 11.116838 6.524394 7.088619 2.497965 8.912000 9.342579 5.538647 4.330201 0.000000 10.087772 13.068027 2.096632 6.450674 8.833739 5.139716 2.734989 4.203510 5.059639 9.982516 9.131989 2.866744 4.027129 7.525902 11.233481 10.472217 11.427973 1.093695 4.756324 6.047579 8.419531 2.405669 4.428534 7.704890 12.127108 10.861231 0.000000 9.607580 13.075524 2.096645 6.463270 8.768726 5.137801 2.735765 4.204312 5.060869 9.749957 9.280177 2.865015 4.031510 7.421481 11.042817 10.622219 11.413564 1.093686 4.758999 6.053250 8.734650 2.401524 4.437481 7.484236 11.836642 11.141952 1.813830 0.000000 10.583291 14.137307 1.987232 7.419266 9.732322 6.012666 3.257187 5.310551 5.585080 10.751636 10.237453 3.929057 4.301927 8.320588 12.079746 11.615846 12.448148 1.098220 6.032227 6.447951 9.640644 3.693711 4.323569 8.272286 12.890094 12.119454 1.806153 1.806122 0.000000 1.0220993 0.1090423 0.1011776 -9.97193 -9.96868 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0.39596 0.39762 0.40218 0.40557 0.40830 0.41562 0.42902 0.43328 0.43435 0.44797 0.45110 0.46339 0.47296 0.47906 0.50103 0.51472 0.52317 0.53581 0.55560 0.58244 0.59970 0.61068 0.62361 0.63266 0.63486 0.63793 0.66306 0.66732 0.67178 0.69642 0.70490 0.70739 0.71746 0.74513 0.75999 0.76240 0.77471 0.78227 0.81393 0.85150 0.85917 0.90033 0.90497 0.91338 0.94290 0.96003 0.96847 0.98232 0.99640 1.00837 1.03147 1.03953 1.05449 1.05674 1.09122 1.10452 1.10948 1.13377 1.16164 1.19026 1.20892 1.25048 1.28237 1.29577 1.32774 1.42132 1.47031 1.50387 1.79638 5.85970 5.87217 5.89289 5.89523 5.90046 5.92274 8.82165 8.90207 22.24820 22.30756 22.49638 22.51348 22.53374 22.56579 22.56959 22.59213 22.62717 22.66703 22.69394 22.71080 22.78244 22.78490 31.55746 41.55985 217.73111 217.82969 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 -100.71821 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0.02360 0.03211 -0.26663 0.00517 0.00491 0.00041 0.00116 0.00154 -0.00747 -0.00954 -0.00641 -0.02489 -0.01805 -0.00248 -0.12433 0.05087 -0.00019 -0.00912 0.00389 -0.01663 0.00034 0.00020 -0.04160 0.02852 -0.03836 0.00247 -0.00469 -0.00201 -0.00134 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 0.74381 1.22404 0.97446 1.00957 1.08890 0.92509 1.80231 1.78677 1.79992 0.22684 0.22809 0.22756 0.92338 0.72609 0.88727 0.91341 0.60381 0.90459 0.74381 1.22405 0.97435 1.00995 1.08812 0.92483 1.78414 1.80282 1.80202 0.22817 0.22695 0.22751 0.69414 0.92848 0.91278 0.54028 0.93644 0.95074 1.13229 0.85938 0.94432 0.89147 0.99820 1.29910 1.15236 0.17727 0.46974 0.33073 1.15971 0.83031 0.88225 0.75400 0.95178 0.94765 1.03490 -0.01586 0.27712 0.24511 1.17431 0.81385 0.75454 0.40050 0.91330 0.89751 0.81360 -0.16166 -0.23809 0.13200 1.17434 0.81410 0.76395 0.35952 0.84469 0.82485 0.92969 -0.04135 0.19719 -0.10193 1.17444 0.81400 0.78035 0.29352 0.77190 0.81518 0.96068 -0.04407 0.18242 -0.07835 1.17439 0.81398 0.75418 0.56242 0.92369 0.75803 0.93448 0.06069 0.22130 0.16286 1.17435 0.81406 0.75328 0.51464 0.93368 0.77080 0.92888 0.04894 0.23877 0.12266 1.17435 0.81382 0.74703 0.68110 0.95464 0.81359 0.83226 0.09385 -0.02000 0.22800 1.17439 0.81397 0.75714 0.54867 0.93934 0.91200 0.76313 0.09846 0.13900 0.19557 1.17427 0.81413 0.74637 0.50745 0.93121 0.81371 0.91615 0.05110 0.27429 0.11729 1.17432 0.81405 0.74969 0.54913 0.92797 0.79027 0.92169 0.06121 0.23803 0.13956 1.17438 0.81402 0.76580 0.52632 0.90242 0.83600 0.85481 0.02208 0.25178 0.19594 1.17432 0.81402 0.74910 0.50085 0.91963 0.91010 0.81196 0.06057 0.09017 0.18910 1.17434 0.81407 0.75175 0.50455 0.91607 0.91744 0.80200 -0.02011 0.13936 0.22565 1.17438 0.81398 0.75750 0.59531 0.80678 0.94298 0.84663 -0.05828 0.03112 0.21785 1.17432 0.81428 0.75159 0.68181 0.86006 0.97053 0.82222 0.16441 0.18206 0.11931 0.51334 0.22959 0.51810 0.23898 0.50960 0.21507 0.51876 0.23192 0.51341 0.22811 0.51335 0.25559 0.50896 0.21305 0.51290 0.22812 0.51670 0.25803 0.51669 0.25796 0.51384 0.24009 3.0906 -0.5380 0.7746 3.2313 -104.4448 -118.2564 -113.1101 -0.6410 10.2346 -2.8159 7.4923 -6.3193 -1.1730 -0.6410 10.2346 -2.8159 368.1120 -59.7450 11.3470 42.5384 -12.2049 66.8290 86.6077 -15.7314 8.4695 2.1631 -10737.3915 -886.5299 -547.0159 -191.8831 252.2334 -18.8205 178.2472 -185.9740 180.7754 -2053.8180 -1959.4616 -249.0065 26.5198 -76.4157 -10.7339 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:18,11,16,8,9,12,13,15,14,5,17,6,7,10,2,1,4,3/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:29ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4;s3;s6;s6;s1s5;s5;s7s8;s7s9;s4s5;s10;s11;s2s15s16;s3;s8;s9;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.528756 0.000000 8.893664 12.521142 0.000000 4.482660 6.872936 5.658599 0.000000 2.831549 4.655557 7.933743 2.418961 0.000000 5.333413 8.282515 4.241874 1.418195 3.746212 0.000000 7.681640 11.128000 1.399475 4.261002 6.557500 2.845895 0.000000 6.666892 9.117517 3.754702 2.412046 4.814763 1.419634 2.439271 0.000000 5.294356 9.074866 3.680301 2.530659 4.434926 1.430689 2.446514 2.446268 0.000000 1.830887 4.086475 8.982751 3.724391 1.420534 4.936096 7.646870 6.111313 5.366656 0.000000 4.134194 4.098560 8.506253 2.859869 1.427027 4.275054 7.107430 5.028390 5.266728 2.424503 0.000000 7.727009 10.514047 2.496873 3.725306 6.132273 2.468878 1.418321 1.408902 2.835371 7.371238 6.426998 0.000000 6.566155 10.467515 2.381538 3.791371 5.827109 2.460920 1.421088 2.817886 1.401179 6.754578 6.605362 2.459223 0.000000 3.171481 6.127702 6.496602 1.313130 1.472328 2.394929 5.135900 3.621404 2.976679 2.541764 2.515042 4.839281 4.364548 0.000000 2.763487 2.783127 10.331306 4.902700 2.483868 6.206333 8.976984 7.292882 6.734997 1.407668 2.827859 8.608734 8.130248 3.841527 0.000000 4.642884 2.796612 9.908097 4.264578 2.477494 5.679598 8.509338 6.391098 6.648832 2.812866 1.404746 7.796225 7.999604 3.815963 2.465283 0.000000 4.077190 1.818587 10.721522 5.089370 2.836978 6.489633 9.331904 7.384589 7.259867 2.411499 2.421212 8.767615 8.652706 4.309122 1.407572 1.412040 0.000000 10.108827 13.372326 1.466284 6.521100 8.892549 5.152261 2.452273 4.299850 4.896921 10.039509 9.294351 2.892176 3.726950 7.510168 11.343816 10.674107 11.604886 0.000000 6.995045 8.756581 4.667156 2.577762 4.798415 2.158770 3.438873 1.094640 3.429372 6.172435 4.709693 2.181009 3.912228 3.860519 7.216054 5.984566 7.108648 4.975767 0.000000 4.504687 8.721948 4.537069 2.813287 4.148648 2.198806 3.432621 3.446489 1.095850 4.841864 5.194003 3.930767 2.155859 2.768485 6.229167 6.505881 6.922878 5.850226 4.341517 0.000000 4.983297 4.979891 7.925592 2.479621 2.152837 3.802692 6.536748 4.303031 4.983959 3.403822 1.094482 5.705957 6.226846 2.676995 3.921877 2.183754 3.427104 8.589975 3.836386 5.129495 0.000000 8.725338 11.199948 2.791990 4.579718 6.977610 3.451512 2.194790 2.167766 3.929091 8.266906 7.117826 1.093816 3.458496 5.765690 9.450609 8.441210 9.500946 2.593146 2.505997 5.024478 6.297911 0.000000 6.880560 11.164787 2.555311 4.704039 6.537097 3.461659 2.166884 3.911648 2.181660 7.316749 7.437642 3.438844 1.094291 5.086985 8.710965 8.809755 9.353950 4.018759 5.006035 2.501281 7.150184 4.349824 0.000000 2.654313 6.699762 6.355671 2.132571 2.195341 2.699331 5.082175 4.061453 2.738133 2.737717 3.481845 5.077082 4.081271 1.105408 4.142812 4.669877 4.907582 7.510255 4.530661 2.204527 3.769161 6.088199 4.612299 0.000000 2.873710 2.922278 11.147835 5.868169 3.470428 7.113886 9.821614 8.260415 7.512107 2.180467 3.920108 9.541949 8.890539 4.721022 1.092250 3.456650 2.183510 12.218015 8.239644 6.901729 5.014074 10.416902 9.385146 4.835340 0.000000 5.735930 2.929538 10.460438 4.920548 3.469330 6.300794 9.069431 6.826701 7.387428 3.906158 2.179835 8.228740 8.691368 4.694070 3.451710 1.093328 2.180298 11.114255 6.270698 7.350330 2.536831 8.765233 9.559309 5.629714 4.355378 0.000000 10.368292 13.276965 2.133279 6.508417 8.917433 5.206292 2.777037 4.224572 5.127579 10.139132 9.180364 2.880002 4.093389 7.599226 11.394255 10.530986 11.545143 1.107110 4.768556 6.116839 8.394944 2.390197 4.508343 7.730414 12.316001 10.887309 0.000000 10.144944 13.272838 2.133439 6.508940 8.861194 5.203610 2.775175 4.227161 5.130640 10.021440 9.217429 2.876758 4.099709 7.516008 11.300347 10.576909 11.525592 1.107139 4.774308 6.130590 8.498158 2.384845 4.525097 7.558231 12.184775 10.990815 1.810319 0.000000 10.920508 14.390949 2.049119 7.522356 9.864469 6.129194 3.326625 5.364728 5.714418 10.965166 10.326189 3.963705 4.430242 8.453686 12.294536 11.714101 12.610680 1.099537 6.071201 6.585930 9.648535 3.687019 4.480211 8.369542 13.138134 12.178703 1.804903 1.804848 0.000000 0.9586799 0.1068317 0.0965931 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= 199 199 199 199 200 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 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 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= 7677 LenP2D= 24384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.91D-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 -1588.80402756298 -1588.87223792046 -0.068210357484 -1589.03205751650 -0.159819596039 -1589.03635915843 -0.004301641928 -1589.08290160660 -0.046542448173 -1589.08486284270 -0.001961236100 -1589.08499922939 -0.000136386690 -1589.08503311637 -0.000033886974 -1589.08513985746 -0.000106741093 -1589.08513966466 0.000000192803 -1589.08513999953 -0.000000334872 -1589.08514019660 -0.000000197071 -1589.08514023016 -0.000000033561 -1589.08514023093 -0.000000000770 -1589.08514023102 -0.000000000094 -1589.08514023101 0.000000000016 -1589.08514023 16 1.584120752236e+03 -6.435432165957e+03 1.916465235468e+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= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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. 1.21592404e+00 -2.11656576e-01 3.04755094e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 0.011773777 0.043373695 -0.016678580 -0.044736495 -0.008354884 0.006072397 0.009087799 0.001459861 -0.005493095 0.014203626 -0.001519111 0.006479156 0.013555000 0.002063603 -0.004123302 -0.016330518 -0.006066818 0.005499757 0.001275668 0.003474519 -0.012347874 -0.003237326 -0.002459815 0.003779534 -0.005667477 0.002220500 -0.005695600 -0.011362506 -0.026654762 0.007340428 0.003952841 -0.008555661 0.004661918 0.003649601 0.000027027 0.005215317 -0.002311740 0.000275137 0.000117521 -0.016070508 -0.001933890 -0.002895695 -0.002875897 0.003565744 -0.001060872 0.003086135 -0.008428439 0.003797719 0.022343939 0.005252997 -0.003470808 0.007441574 0.002901242 -0.011134129 -0.002694748 -0.000581048 -0.000592992 -0.002503629 -0.000308385 -0.003439175 0.001173515 0.002278004 -0.001010240 0.003520908 -0.000656044 0.004623452 0.002986720 0.000319047 -0.002098365 0.004865276 0.003366083 0.000849315 -0.000608780 0.000735478 -0.000018674 -0.001432132 -0.001658141 0.000425165 0.001464866 -0.006509697 0.006116912 0.000714530 0.003519006 0.008350311 0.004735983 -0.001145248 0.006730496 0.044736495 0.009644802 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1589.10197117761 -1589.10199353562 -0.000022358010 -1589.10199287633 0.000000659290 -1589.10199378397 -0.000000907646 -1589.10199382612 -0.000000042152 -1589.10199383775 -0.000000011623 -1589.10199383807 -0.000000000324 -1589.10199383815 -0.000000000078 -1589.10199383816 -0.000000000007 -1589.10199384 9 1.583204947145e+03 -6.389884116384e+03 1.894174849933e+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= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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. (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 -100.716494 -100.714079 -18.804453 -14.007924 -9.985688 -9.983747 -9.976272 -9.959832 -9.950095 -9.942073 -9.942052 -9.938464 -9.931968 -9.928266 -9.918145 -9.917200 -9.915393 -9.914864 -9.195475 -9.193073 -7.021190 -7.018882 -7.007514 -7.007206 -7.005157 -7.004650 -0.979974 -0.863360 -0.832872 -0.800285 -0.780092 -0.760648 -0.710203 -0.693565 -0.689441 -0.679214 -0.643406 -0.593029 -0.572054 -0.565251 -0.544349 -0.519598 -0.492737 -0.472735 -0.469769 -0.440956 -0.430702 -0.422405 -0.421425 -0.411448 -0.402216 -0.398713 -0.386422 -0.381577 -0.376540 -0.364724 -0.358145 -0.345977 -0.336875 -0.333066 -0.325028 -0.317980 -0.292666 -0.289843 -0.284197 -0.278065 -0.271402 -0.241730 -0.238882 -0.234001 -0.214942 -0.189465 -0.103921 -0.061298 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1.248958 1.292782 1.305371 1.322684 1.423665 1.464243 1.520818 1.780540 5.860210 5.870560 5.891810 5.897454 5.903475 5.925733 8.775725 8.848754 22.240857 22.306538 22.484698 22.503349 22.527933 22.557414 22.563998 22.587781 22.616352 22.663949 22.684205 22.698255 22.757672 22.767534 31.554659 41.547050 217.671778 217.759182 137.016860 137.016880 29.116408 22.045480 15.955624 15.956598 15.957084 15.958275 15.954079 15.953608 15.955950 15.953798 15.954585 15.954206 15.954724 15.954711 15.954351 15.954428 21.398177 21.398116 20.479263 20.479015 20.497603 20.497429 20.497528 20.497748 2.543701 1.891192 1.873734 2.542286 1.664172 2.366356 1.867370 1.725031 1.837527 1.875411 1.751762 1.781238 1.603241 1.473459 1.774140 1.459146 1.300150 1.610343 1.361222 1.547385 1.547040 1.175304 1.621380 1.272805 1.357721 1.686126 1.245969 1.147983 1.368188 1.616781 1.194344 1.704022 1.591816 1.369396 1.549020 1.704998 1.709085 2.052585 2.356848 2.405267 1.777579 1.559629 1.158451 1.754298 1.821419 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2.741069 2.827701 2.802401 2.818452 3.019786 2.708525 2.967978 2.997264 3.949990 5.368291 16.519102 16.517187 16.538064 16.569143 16.563851 16.515613 34.841463 34.893189 57.409738 57.409055 57.408394 57.390846 57.408947 57.405463 57.407379 57.404568 57.392068 57.393093 57.397366 57.398174 57.382286 57.382592 80.067509 105.841417 561.892023 561.988862 1.583204947145D+03 PT1997S 2018-03-25T15:00:46.000+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 0.004077 0.000433 -0.254866 -0.066968 0.500137 0.234944 0.329928 -0.366025 -0.300045 -0.318641 -0.341642 -0.345960 -0.365912 -0.343538 -0.219818 -0.225118 -0.128260 -0.540595 0.257073 0.242927 0.275333 0.249322 0.258480 0.231056 0.277993 0.258980 0.225277 0.225350 0.246077 0.00000 -9.98375 -9.97627 -9.95983 -9.95010 -9.94207 -9.94205 -9.93846 -9.93197 -9.92827 -9.91814 -9.91720 -9.91539 -9.91486 -9.19547 -9.19307 -7.02119 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0.00136 0.00181 -0.01507 -0.01190 -0.00781 -0.02787 -0.02225 -0.00566 -0.11908 0.04811 0.00475 -0.00851 0.00205 -0.01937 0.00270 0.00970 -0.03973 0.01602 -0.04767 0.00364 -0.00862 -0.00245 -0.00154 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 0.74384 1.22401 0.97476 1.00999 1.08950 0.93077 1.80233 1.79060 1.79449 0.22720 0.22847 0.22824 0.91913 0.76636 0.81501 0.94408 0.74295 0.81948 0.74384 1.22401 0.97467 1.01027 1.08978 0.92829 1.78291 1.80202 1.80251 0.22878 0.22750 0.22757 0.67166 0.91260 0.91768 0.58018 0.95097 0.96553 1.13233 0.85935 0.94616 0.90116 0.98628 1.26785 1.17402 0.18738 0.44647 0.35872 1.15969 0.83035 0.87950 0.75131 0.94527 1.01034 0.97858 -0.01831 0.27992 0.26010 1.17434 0.81387 0.75510 0.42621 0.91292 0.85954 0.83874 -0.16212 -0.12207 -0.03268 1.17436 0.81411 0.76364 0.36525 0.84617 0.83926 0.90269 -0.04352 0.13258 -0.03095 1.17448 0.81402 0.77843 0.31942 0.76361 0.83774 0.92221 -0.04141 0.13008 -0.02128 1.17441 0.81398 0.75442 0.57353 0.91745 0.79193 0.89258 0.05868 0.21118 0.18207 1.17437 0.81407 0.75288 0.53006 0.92457 0.79075 0.89971 0.05773 0.20997 0.14391 1.17450 0.81382 0.74329 0.73035 0.94203 0.78316 0.80126 0.07774 0.07879 0.13066 1.17440 0.81397 0.75693 0.56487 0.93980 0.84732 0.81681 0.09731 0.16280 0.18711 1.17431 0.81415 0.74651 0.52207 0.92397 0.82741 0.88823 0.05587 0.23439 0.14474 1.17435 0.81408 0.74935 0.55748 0.91868 0.81493 0.89255 0.05347 0.22236 0.15416 1.17438 0.81403 0.76428 0.53595 0.89934 0.86695 0.82154 0.01463 0.24461 0.21770 1.17434 0.81405 0.75133 0.51567 0.91794 0.86575 0.84635 0.06220 0.11833 0.15761 1.17437 0.81409 0.75250 0.52143 0.90764 0.87278 0.84112 -0.03043 0.17803 0.18592 1.17452 0.81398 0.75361 0.63605 0.76702 0.88881 0.87281 -0.04107 0.08976 0.13753 1.17435 0.81432 0.74859 0.68878 0.86087 0.93728 0.83704 0.16816 0.17649 0.13157 0.51255 0.23486 0.51531 0.24627 0.50748 0.20392 0.51521 0.24062 0.51096 0.23645 0.51238 0.25676 0.50702 0.21071 0.51061 0.22935 0.51137 0.26420 0.51141 0.26427 0.51271 0.23922 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 -0.051216 -0.040763 -0.259728 -0.076749 0.536128 0.236404 0.322709 -0.370231 -0.298018 -0.275603 -0.361331 -0.331657 -0.351410 -0.353432 -0.223565 -0.217430 -0.093024 -0.537440 0.252595 0.238416 0.288594 0.244166 0.252587 0.230860 0.282268 0.260048 0.224430 0.224318 0.248073 0.00000 1.40266585e+00 -2.97001555e-01 5.80784593e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5652 -0.7549 1.4762 3.9319 -105.1684 -119.5267 -114.2813 -3.4114 9.2063 -5.4873 7.8237 -6.5346 -1.2892 -3.4114 9.2063 -5.4873 409.0726 -44.7541 45.3394 57.3429 -28.0421 74.6972 81.6274 -16.2680 19.7544 -1.2559 -11082.1045 -794.2623 -784.0956 -389.0018 205.6391 -113.2205 284.3251 -302.6631 277.2967 -2137.7305 -2043.9709 -247.0791 22.0326 -124.5497 -26.0988 0 -1589.1019938 6.0E-9 3.113E-5 5.8167566,-4.8583043,-0.9584523,-2.5363237,6.8446696,-4.0796879 C01 [X(C14H11Cl2N1O1)] 1.4026658 -0.2970016 0.5807846 @ 0.000019252 0.000044419 -0.000039328 -0.000085770 -0.000016551 0.000008296 0.000006409 -0.000004281 0.000000665 0.000037884 -0.000008092 0.000029121 0.000041690 0.000015516 -0.000015677 -0.000049525 0.000004116 -0.000040457 -0.000030099 -0.000014348 0.000015522 0.000020543 0.000000403 0.000004748 -0.000003616 -0.000001625 0.000007240 -0.000032115 -0.000102086 0.000082499 -0.000018006 -0.000000034 -0.000001771 0.000017802 0.000006274 0.000006222 0.000024769 -0.000000213 -0.000004398 -0.000013756 0.000037519 -0.000010811 -0.000049891 0.000046309 -0.000042930 -0.000051820 -0.000011680 0.000001820 0.000172624 0.000011844 0.000005261 -0.000014386 -0.000003671 0.000010349 -0.000002519 0.000002624 0.000000273 0.000002592 0.000000850 -0.000000084 0.000004870 -0.000000308 0.000002326 -0.000001927 0.000001026 -0.000005142 -0.000008237 -0.000001888 0.000001915 0.000003958 -0.000017098 -0.000007985 0.000004483 -0.000011724 0.000009076 0.000005218 0.000011071 0.000000367 0.000000388 0.000011031 -0.000002432 0.000000213 -0.000001394 -0.000011168 -0.000001029 0.000001990 -0.000003519 269.06189999999987 AuxInfo=1/0/N:18,11,16,8,9,12,13,15,14,5,17,6,7,10,2,1,4,3/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:29ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4;s3;s6;s6;s1s5;s5;s7s8;s7s9;s4s5;s10;s11;s2s15s16;s3;s8;s9;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000278299 EM64L-G09RevD.01 25-Mar-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:18,11,16,8,9,12,13,15,14,5,17,6,7,10,2,1,4,3/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:29ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4;s3;s6;s6;s1s5;s5;s7s8;s7s9;s4s5;s10;s11;s2s15s16;s3;s8;s9;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26777.inp" -scrdir="/scratch/" chk=000278299-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 000278299 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| 0.000184 0.000047 0.024993 0.008258 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.727528e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1323.4023495428 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:18,11,16,8,9,12,13,15,14,5,17,6,7,10,2,1,4,3/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:29ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4;s3;s6;s6;s1s5;s5;s7s8;s7s9;s4s5;s10;s11;s2s15s16;s3;s8;s9;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.528756 0.000000 8.893664 12.521142 0.000000 4.482660 6.872937 5.658598 0.000000 2.831549 4.655557 7.933743 2.418962 0.000000 5.333413 8.282515 4.241874 1.418194 3.746212 0.000000 7.681640 11.128000 1.399475 4.261002 6.557500 2.845895 0.000000 6.666892 9.117518 3.754702 2.412046 4.814764 1.419634 2.439272 0.000000 5.294355 9.074866 3.680302 2.530658 4.434926 1.430689 2.446515 2.446269 0.000000 1.830887 4.086476 8.982750 3.724391 1.420534 4.936096 7.646870 6.111313 5.366655 0.000000 4.134193 4.098560 8.506253 2.859870 1.427027 4.275054 7.107430 5.028390 5.266728 2.424503 0.000000 7.727009 10.514047 2.496873 3.725306 6.132273 2.468878 1.418321 1.408902 2.835371 7.371238 6.426998 0.000000 6.566155 10.467515 2.381537 3.791371 5.827109 2.460920 1.421088 2.817886 1.401180 6.754579 6.605362 2.459223 0.000000 3.171480 6.127702 6.496603 1.313131 1.472328 2.394929 5.135901 3.621404 2.976679 2.541763 2.515042 4.839281 4.364548 0.000000 2.763486 2.783127 10.331306 4.902700 2.483868 6.206333 8.976984 7.292882 6.734996 1.407668 2.827859 8.608734 8.130248 3.841527 0.000000 4.642884 2.796612 9.908097 4.264579 2.477494 5.679598 8.509338 6.391099 6.648832 2.812866 1.404745 7.796226 7.999605 3.815962 2.465283 0.000000 4.077190 1.818587 10.721521 5.089370 2.836978 6.489632 9.331903 7.384589 7.259866 2.411499 2.421211 8.767615 8.652706 4.309121 1.407573 1.412039 0.000000 10.108827 13.372326 1.466284 6.521099 8.892549 5.152261 2.452273 4.299850 4.896922 10.039509 9.294351 2.892176 3.726950 7.510169 11.343816 10.674108 11.604885 0.000000 6.995045 8.756582 4.667156 2.577761 4.798415 2.158769 3.438873 1.094639 3.429373 6.172434 4.709694 2.181008 3.912228 3.860519 7.216055 5.984567 7.108647 4.975766 0.000000 4.504686 8.721948 4.537069 2.813286 4.148647 2.198806 3.432622 3.446489 1.095849 4.841864 5.194002 3.930767 2.155860 2.768485 6.229167 6.505880 6.922877 5.850226 4.341517 0.000000 4.983297 4.979891 7.925592 2.479622 2.152837 3.802693 6.536748 4.303031 4.983959 3.403822 1.094482 5.705957 6.226847 2.676995 3.921876 2.183753 3.427103 8.589975 3.836387 5.129495 0.000000 8.725338 11.199948 2.791990 4.579717 6.977610 3.451512 2.194790 2.167766 3.929092 8.266906 7.117826 1.093816 3.458496 5.765690 9.450608 8.441210 9.500945 2.593147 2.505996 5.024479 6.297911 0.000000 6.880560 11.164786 2.555311 4.704038 6.537096 3.461659 2.166883 3.911647 2.181660 7.316748 7.437641 3.438843 1.094290 5.086985 8.710965 8.809755 9.353950 4.018759 5.006034 2.501281 7.150184 4.349823 0.000000 2.654313 6.699762 6.355670 2.132570 2.195341 2.699331 5.082175 4.061453 2.738132 2.737717 3.481845 5.077082 4.081271 1.105408 4.142812 4.669877 4.907582 7.510255 4.530661 2.204526 3.769161 6.088199 4.612299 0.000000 2.873710 2.922278 11.147835 5.868169 3.470427 7.113886 9.821613 8.260415 7.512106 2.180467 3.920107 9.541949 8.890539 4.721021 1.092249 3.456650 2.183510 12.218015 8.239643 6.901728 5.014073 10.416901 9.385145 4.835340 0.000000 5.735930 2.929538 10.460437 4.920549 3.469330 6.300794 9.069432 6.826701 7.387428 3.906158 2.179835 8.228740 8.691369 4.694070 3.451710 1.093329 2.180298 11.114255 6.270699 7.350330 2.536831 8.765233 9.559308 5.629715 4.355378 0.000000 10.368291 13.276965 2.133279 6.508416 8.917433 5.206292 2.777037 4.224572 5.127579 10.139132 9.180364 2.880001 4.093388 7.599226 11.394255 10.530986 11.545142 1.107110 4.768555 6.116839 8.394945 2.390198 4.508342 7.730414 12.316000 10.887309 0.000000 10.144943 13.272838 2.133439 6.508939 8.861194 5.203611 2.775175 4.227160 5.130640 10.021440 9.217429 2.876758 4.099709 7.516008 11.300347 10.576910 11.525592 1.107139 4.774308 6.130590 8.498158 2.384846 4.525096 7.558231 12.184774 10.990815 1.810320 0.000000 10.920508 14.390949 2.049118 7.522355 9.864469 6.129194 3.326624 5.364728 5.714418 10.965165 10.326189 3.963705 4.430241 8.453686 12.294536 11.714100 12.610680 1.099537 6.071200 6.585930 9.648535 3.687019 4.480211 8.369542 13.138133 12.178703 1.804903 1.804847 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:18,11,16,8,9,12,13,15,14,5,17,6,7,10,2,1,4,3/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:29ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4;s3;s6;s6;s1s5;s5;s7s8;s7s9;s4s5;s10;s11;s2s15s16;s3;s8;s9;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9586801 0.1068317 0.0965931 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= 7677 LenP2D= 24384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.91D-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 -1588.84513546870 -1588.88076830597 -0.035632837272 -1589.01850197853 -0.137733672558 -1588.15057493779 0.867927040739 -1588.98998232735 -0.839407389559 -1589.09970462738 -0.109722300031 -1589.10154822250 -0.001843595117 -1589.10177876915 -0.000230546646 -1589.10189090143 -0.000112132281 -1589.10190202900 -0.000011127568 -1589.10198120976 -0.000079180763 -1589.10198093746 0.000000272300 -1589.10198132417 -0.000000386707 -1589.10198156336 -0.000000239191 -1589.10198158204 -0.000000018685 -1589.10198158260 -0.000000000557 -1589.10198158271 -0.000000000108 -1589.10198158275 -0.000000000049 -1589.10198158 18 1.583204874939e+03 -6.389883974749e+03 1.894174768684e+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=290184753. 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= 1.68D+03 3.51D+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= 3.02D+02 3.36D+00. 87 vectors produced by pass 2 Test12= 1.17D-14 1.11D-09 XBig12= 1.59D+00 1.59D-01. 87 vectors produced by pass 3 Test12= 1.17D-14 1.11D-09 XBig12= 1.81D-03 5.21D-03. 74 vectors produced by pass 4 Test12= 1.17D-14 1.11D-09 XBig12= 5.01D-07 5.92D-05. 18 vectors produced by pass 5 Test12= 1.17D-14 1.11D-09 XBig12= 5.92D-11 6.41D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.11D-09 XBig12= 8.53D-15 7.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 442 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 443.884 4.450 178.902 1.386 -5.065 75.528 821.358 4.141 380.997 -1.249 -15.411 115.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1559S 2018-03-25T15:07:52.000+02:00 -100.71651 -100.71408 -18.80445 -14.00792 -9.98569 -9.98375 -9.97627 -9.95983 -9.95009 -9.94207 -9.94205 -9.93847 -9.93197 -9.92827 -9.91814 -9.91720 -9.91539 -9.91486 -9.19549 -9.19307 -7.02120 -7.01888 -7.00753 -7.00722 -7.00516 -7.00465 -0.97997 -0.86336 -0.83288 -0.80029 -0.78009 -0.76065 -0.71020 -0.69356 -0.68944 -0.67921 -0.64340 -0.59303 -0.57206 -0.56525 -0.54435 -0.51960 -0.49273 -0.47274 -0.46977 -0.44096 -0.43070 -0.42240 -0.42143 -0.41145 -0.40222 -0.39871 -0.38642 -0.38158 -0.37654 -0.36472 -0.35815 -0.34598 -0.33688 -0.33307 -0.32503 -0.31798 -0.29267 -0.28984 -0.28420 -0.27807 -0.27140 -0.24173 -0.23888 -0.23400 -0.21494 -0.18946 -0.10392 -0.06130 -0.04811 -0.04351 -0.03379 -0.00389 0.00334 0.03458 0.08350 0.08541 0.08728 0.10373 0.10801 0.11747 0.13328 0.13724 0.14332 0.14911 0.15437 0.15598 0.16020 0.17301 0.18556 0.18714 0.19416 0.20775 0.21084 0.22287 0.23294 0.25040 0.26103 0.26719 0.27172 0.28553 0.28867 0.29004 0.29685 0.30761 0.31593 0.31811 0.32479 0.32895 0.33609 0.34202 0.34702 0.34833 0.36423 0.36930 0.37103 0.37813 0.38133 0.38675 0.39211 0.39576 0.40100 0.40547 0.40996 0.41446 0.42180 0.42968 0.44640 0.44813 0.45744 0.46372 0.48475 0.49791 0.51107 0.51461 0.53393 0.55019 0.57351 0.59617 0.60087 0.61513 0.62302 0.62988 0.63119 0.64462 0.65383 0.67129 0.68936 0.69450 0.69872 0.71244 0.73083 0.74916 0.76214 0.77228 0.78659 0.82493 0.85360 0.86185 0.90350 0.90431 0.91937 0.94213 0.97112 0.97421 0.98129 0.98632 1.00416 1.03673 1.03762 1.04416 1.05126 1.08455 1.08967 1.10508 1.14139 1.16563 1.19100 1.22066 1.24898 1.29279 1.30539 1.32272 1.42367 1.46425 1.52084 1.78056 5.86020 5.87055 5.89183 5.89742 5.90347 5.92571 8.77571 8.84874 22.24086 22.30654 22.48469 22.50335 22.52794 22.55741 22.56400 22.58778 22.61635 22.66395 22.68420 22.69826 22.75767 22.76754 31.55467 41.54706 217.67177 217.75917 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 -0.051223 -0.040748 -0.259751 -0.076750 0.536094 0.236417 0.322721 -0.370248 -0.297968 -0.275594 -0.361387 -0.331538 -0.351461 -0.353389 -0.223485 -0.217425 -0.093080 -0.537433 0.252577 0.238404 0.288600 0.244132 0.252592 0.230829 0.282251 0.260050 0.224427 0.224310 0.248073 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 -0.051223 -0.040748 -0.259751 -0.076750 0.536094 0.236417 0.322721 -0.117670 -0.059564 -0.275594 -0.072786 -0.087406 -0.098869 -0.122559 0.058766 0.042625 -0.093080 0.159378 0.00000 1.42198209e+00 -5.94706899e-01 1.32331225e-01 4.43884274e+02 4.44983361e+00 1.78902052e+02 1.38641143e+00 -5.06511075e+00 7.55284434e+01 -3.7608 -0.0013 0.0009 0.0022 4.4790 6.9293 21.1080 31.5212 43.9941 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 21.0799 31.5170 43.9574 73.2071 115.5038 138.0510 156.6776 159.6523 171.0771 194.3642 206.7128 246.8338 255.3358 321.2802 357.0133 379.3480 391.3682 399.1807 421.2868 452.0052 454.9836 513.2305 527.4250 549.7402 557.2566 630.4820 645.4145 705.6091 710.1057 734.3307 752.0513 809.6736 828.2594 831.8136 840.5934 862.7596 865.3792 948.4820 958.2646 965.9659 984.8239 990.1901 994.4411 1021.4796 1078.3549 1110.7143 1112.6274 1126.5726 1157.3163 1159.5217 1187.5813 1225.3971 1239.2405 1265.0189 1299.4047 1332.7747 1364.1896 1372.3545 1394.6523 1430.9722 1437.1207 1454.2682 1468.9820 1472.6953 1493.5298 1547.1047 1563.9756 1570.7252 1594.2379 1624.1484 2963.8130 3010.9918 3053.3362 3129.7897 3134.5416 3149.5709 3155.1674 3165.9237 3171.1659 3177.2182 3186.2386 4.1619 7.1635 7.3715 5.1040 4.2117 6.2669 7.7232 5.0494 4.4871 2.8848 8.2165 1.4030 3.9360 4.1935 7.6555 10.5593 5.5846 6.2939 3.1678 5.3114 3.4032 4.4647 3.0228 5.9865 3.6109 6.9755 7.1447 6.9454 3.7767 3.9022 6.3026 1.2627 6.0858 1.6613 1.4626 4.1646 1.4020 1.3627 1.4048 1.5366 6.6166 1.4427 2.5911 3.8923 2.3933 1.3126 1.2670 1.5525 1.3590 1.4485 1.9242 2.0610 2.3539 1.8342 1.3262 2.4737 4.9323 2.4033 4.5722 4.0310 1.2060 2.6778 1.0505 1.0902 2.4332 8.2901 7.1820 5.7109 7.5049 6.6032 1.0329 1.0868 1.1041 1.0996 1.0886 1.0877 1.0887 1.0956 1.0967 1.0966 1.0936 0.0011 0.0042 0.0084 0.0161 0.0331 0.0704 0.1117 0.0758 0.0774 0.0642 0.2069 0.0504 0.1512 0.2550 0.5749 0.8953 0.5040 0.5909 0.3313 0.6394 0.4151 0.6929 0.4954 1.0659 0.6607 1.6337 1.7535 2.0374 1.1220 1.2398 2.1002 0.4877 2.4598 0.6773 0.6089 1.8264 0.6186 0.7223 0.7600 0.8448 3.7810 0.8334 1.5097 2.3929 1.6397 0.9541 0.9241 1.1609 1.0725 1.1474 1.5989 1.8234 2.1299 1.7294 1.3193 2.5888 5.4082 2.6668 5.2398 4.8632 1.4676 3.3367 1.3356 1.3931 3.1978 11.6909 10.3504 8.3015 11.2384 10.2626 5.3455 5.8051 6.0647 6.3462 6.3020 6.3571 6.3858 6.4700 6.4982 6.5223 6.5412 0.7822 0.1952 0.1602 2.5051 2.4708 0.0788 0.5563 5.0401 6.3181 9.6575 0.6937 4.0921 5.8548 2.5251 17.6072 4.3789 2.6602 13.0582 4.7604 17.0477 7.1308 9.8064 9.9394 7.8706 23.0093 2.9411 5.7245 52.8158 1.5808 2.1268 6.1731 4.4132 15.1073 40.2649 75.2497 26.2173 21.0176 3.1974 4.0984 7.7990 53.8454 9.8384 14.2831 57.8878 55.3651 11.9231 1.7404 8.2985 53.7150 39.0773 50.8521 103.3506 193.9376 40.3546 5.9052 22.0436 5.6242 11.1530 30.4281 4.2447 11.9030 53.9563 15.0506 88.5623 135.1085 20.5119 23.5349 42.4396 85.9156 142.6265 96.5876 41.5450 45.7461 27.7815 4.9749 9.0951 0.1875 10.7331 12.4665 4.0645 0.6097 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 0.04 -0.02 0.12 -0.01 0.04 -0.04 -0.01 0.03 -0.07 0.00 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