Gaussian 09 GINC-KIMIK2030 CBGUSER 000237824 EM64L-G09RevD.01 5-Feb-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 283.0652999999998 0 1 AuxInfo=1/0/N:15,16,11,12,14,18,13,10,8,9,19,17,5,6,7,2,1,3,4/E:(1,2)(3,4)(9,10)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1,19.1/rA:27ClClO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s5;s4s5;s6;s7s8;s5;s8;s9;s10;s10;s11;s12s15;s1s13;s14;s2s17s18;s5;s11;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24430.inp" -scrdir="/scratch/" chk=000237824.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 000237824 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 5 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 17 19 6 7 6 7 10 20 8 9 9 11 12 13 14 15 21 16 22 17 23 18 24 16 25 26 19 19 27 1.8141 1.8119 1.2566 1.2566 1.5578 1.5577 1.5243 1.1062 1.494 1.4941 1.4193 1.4116 1.4116 1.4178 1.4153 1.4136 1.0946 1.4136 1.0946 1.4074 1.0956 1.4102 1.0951 1.4247 1.0955 1.0955 1.4122 1.4095 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 10 3 3 5 4 4 5 6 6 9 7 7 8 5 5 13 8 8 15 9 9 16 10 10 17 10 10 18 11 11 16 12 12 15 1 1 13 14 14 19 2 2 17 5 5 5 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 19 19 19 7 10 20 10 20 20 5 8 8 5 9 9 9 11 11 8 12 12 13 14 14 15 21 21 16 22 22 17 23 23 18 24 24 16 25 25 15 26 26 13 19 19 19 27 27 17 18 18 103.9602 113.7392 108.5457 113.7551 108.5565 108.071 125.8043 126.4225 107.7511 125.8046 126.4213 107.7518 110.2692 128.5957 121.1315 110.2667 128.5989 121.1308 120.3212 120.8338 118.8449 117.9122 120.4018 121.6859 117.9121 120.4009 121.687 120.4592 120.9856 118.5553 120.6707 120.0501 119.2792 120.9561 119.7609 119.283 120.9564 119.7602 119.2833 118.5305 121.1369 120.3325 120.1133 120.7362 119.1505 121.4827 118.9379 119.5793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 7 7 10 10 20 20 6 6 10 10 20 20 6 6 7 7 20 20 3 3 5 5 4 4 5 5 6 6 11 11 6 6 9 9 7 7 8 8 5 5 14 14 5 5 13 13 8 8 21 21 9 9 22 22 10 10 23 23 10 10 24 24 11 11 25 25 1 1 13 13 14 14 27 27 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 3 8 3 8 3 8 4 9 4 9 4 9 13 14 13 14 13 14 9 11 9 11 8 12 8 12 7 12 7 12 15 21 15 21 16 22 16 22 17 23 17 23 18 24 18 24 16 25 16 25 15 26 15 26 1 19 1 19 19 27 19 27 12 26 12 26 2 18 2 18 2 17 2 17 -178.0682 0.307 57.6834 -123.9415 -62.646 115.7292 178.0622 -0.3066 -57.6996 123.9316 62.6476 -115.7212 59.5296 -120.444 -59.2538 120.7726 -179.874 0.1524 178.1604 -1.1493 -0.2019 -179.5116 -178.155 1.1541 0.201 179.5101 0.0006 -179.3686 179.3703 0.0011 179.4756 -0.5637 0.2321 -179.8072 -179.4768 0.5613 -0.2339 179.8041 -179.9736 0.035 0.0005 -179.9909 179.9699 -0.0187 -0.0041 -179.9927 -0.232 179.7754 179.8079 -0.1847 0.2332 -179.7766 -179.8053 0.1849 -179.9923 0.0046 -0.0007 179.9963 0.0026 -179.994 179.9912 -0.0053 -0.0004 -179.9907 179.9922 0.0019 -0.0086 179.9907 179.9945 -0.0062 -179.9981 0.0026 -0.0015 179.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48626 LenC2= 8219 LenP2D= 26650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.11D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00444 0.00621 0.01295 0.01432 0.01449 0.01615 0.01817 0.01851 0.01852 0.01880 0.01915 0.01916 0.01922 0.01923 0.01923 0.01941 0.01945 0.01953 0.01958 0.01965 0.02562 0.04326 0.05357 0.06848 0.14434 0.15991 0.16000 0.16000 0.16000 0.16000 0.16005 0.16144 0.21897 0.22000 0.22518 0.22645 0.23664 0.24520 0.24614 0.24946 0.24987 0.24996 0.25000 0.25005 0.25014 0.25115 0.26113 0.26832 0.27235 0.29503 0.31849 0.32914 0.32994 0.34185 0.34188 0.34206 0.34253 0.34285 0.34309 0.34414 0.37798 0.40040 0.40057 0.40264 0.41488 0.43074 0.43293 0.43525 0.43599 0.43951 0.44299 0.45146 0.80856 0.86349 RFO step: Lambda=-1.68823125D-06. 1 2 3 0.00156938 0.00000315 0.00000000 0.00003573 0.00003564 0.00003564 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 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 D67 D68 D69 D70 D71 D72 D73 D74 3.42292 3.41864 2.37096 2.37100 2.94448 2.94416 2.87008 2.09662 2.82241 2.82250 2.68214 2.66612 2.66615 2.67832 2.67286 2.67049 2.06831 2.67050 2.06831 2.65897 2.06965 2.66453 2.06931 2.69056 2.06984 2.06984 2.66750 2.66319 2.06658 1.81429 2.00724 1.86769 2.00827 1.86780 1.88929 2.19615 2.20772 1.87917 2.19628 2.20761 1.87928 1.92478 2.24443 2.11398 1.92474 2.24454 2.11390 2.09771 2.10983 2.07565 2.05812 2.10038 2.12468 2.05814 2.10042 2.12463 2.09984 2.10928 2.07406 2.10779 2.09442 2.08098 2.11110 2.09127 2.08081 2.11112 2.09125 2.08082 2.06844 2.11357 2.10118 2.09296 2.10803 2.08219 2.11914 2.07509 2.08895 3.09489 -0.06397 0.88365 -2.27521 -1.21540 1.90892 -3.08564 0.06298 -0.87505 2.27357 1.22473 -1.90983 1.06398 -2.07638 -1.04414 2.09868 -3.13207 0.01075 -3.11596 0.02809 0.04305 -3.09608 3.10840 -0.03668 -0.04028 3.09782 -0.00175 -3.14016 3.13761 -0.00080 3.14088 -0.00254 0.00197 -3.14144 -3.13870 0.00381 -0.00092 3.14158 -3.14056 0.00129 -0.00017 -3.14150 3.14047 -0.00102 0.00009 -3.14140 -0.00145 3.13871 -3.14119 -0.00103 0.00144 -3.13917 -3.14107 0.00150 -3.14155 0.00016 -0.00020 3.14150 0.00000 -3.14157 3.14148 -0.00008 -0.00026 3.14036 -3.14042 0.00020 0.00007 -3.14155 3.14155 -0.00007 3.14156 -0.00001 -0.00006 3.14156 0.00012 0.00015 0.00022 0.00024 0.00002 0.00002 -0.00001 -0.00003 -0.00004 -0.00003 -0.00003 0.00005 0.00005 0.00001 0.00006 0.00004 -0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00004 0.00002 0.00002 0.00001 0.00001 0.00004 -0.00002 0.00002 0.00000 0.00006 -0.00007 -0.00008 0.00007 0.00001 0.00002 0.00000 -0.00001 0.00005 -0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00005 -0.00007 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00008 0.00001 -0.00009 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00004 0.00000 -0.00004 0.00002 0.00000 -0.00002 -0.00012 0.00004 -0.00007 0.00010 -0.00007 0.00009 -0.00011 0.00001 -0.00008 0.00004 -0.00006 0.00006 0.00001 0.00002 0.00003 0.00003 -0.00002 -0.00002 0.00009 0.00011 -0.00008 -0.00005 0.00005 0.00008 -0.00006 -0.00003 0.00009 0.00006 0.00006 0.00004 -0.00005 -0.00003 -0.00002 0.00000 -0.00006 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00026 -0.00025 -0.00026 0.00008 0.00014 0.00078 -0.00012 0.00049 0.00050 0.00049 0.00027 0.00027 0.00043 -0.00005 0.00035 0.00010 0.00036 0.00010 0.00076 -0.00013 0.00046 0.00001 0.00017 0.00008 0.00008 0.00046 0.00068 -0.00014 0.00052 -0.00012 -0.00001 -0.00028 0.00025 -0.00013 -0.00033 0.00009 0.00005 -0.00035 0.00005 0.00000 0.00006 0.00008 -0.00013 0.00005 0.00009 -0.00014 0.00010 -0.00019 0.00009 0.00022 -0.00028 0.00006 0.00022 -0.00028 0.00006 -0.00005 -0.00031 0.00036 0.00008 -0.00039 0.00031 -0.00008 0.00027 -0.00019 -0.00009 0.00027 -0.00019 -0.00009 0.00010 -0.00002 0.00004 -0.00022 0.00018 0.00022 -0.00007 -0.00015 -0.00214 0.00226 -0.00192 0.00248 -0.00173 0.00266 -0.00538 -0.00138 -0.00550 -0.00149 -0.00559 -0.00159 -0.00073 -0.00063 -0.00082 -0.00072 -0.00089 -0.00079 0.00200 0.00276 -0.00244 -0.00167 0.00401 0.00431 -0.00002 0.00027 0.00155 0.00128 0.00085 0.00058 -0.00090 -0.00078 -0.00006 0.00006 -0.00104 -0.00038 -0.00072 -0.00006 0.00008 0.00003 -0.00002 -0.00007 -0.00007 -0.00002 0.00003 0.00008 -0.00030 -0.00004 -0.00042 -0.00016 0.00035 0.00043 -0.00031 -0.00024 -0.00001 -0.00001 0.00004 0.00005 -0.00001 0.00002 -0.00006 -0.00003 0.00016 0.00008 -0.00010 -0.00018 0.00002 0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00003 -0.00004 0.00051 0.00057 0.00040 0.00042 0.00005 -0.00001 -0.00096 0.00014 -0.00055 -0.00055 -0.00057 -0.00021 -0.00021 -0.00043 0.00013 -0.00034 -0.00010 -0.00034 -0.00010 -0.00082 0.00017 -0.00045 0.00002 -0.00015 -0.00007 -0.00007 -0.00042 -0.00073 0.00018 -0.00037 0.00043 -0.00053 0.00041 -0.00023 0.00017 0.00026 -0.00024 0.00003 0.00027 -0.00031 0.00002 0.00005 -0.00020 0.00015 0.00007 -0.00021 0.00015 -0.00010 0.00032 -0.00022 -0.00023 0.00036 -0.00013 -0.00023 0.00035 -0.00012 0.00022 0.00034 -0.00056 -0.00010 0.00045 -0.00035 0.00008 -0.00035 0.00026 0.00008 -0.00034 0.00026 0.00014 -0.00008 -0.00005 0.00005 0.00024 -0.00029 -0.00022 0.00011 0.00011 -0.00520 -0.00224 -0.00573 -0.00277 -0.00583 -0.00287 0.00022 0.00284 0.00075 0.00338 0.00106 0.00369 0.00166 0.00170 0.00148 0.00152 0.00138 0.00143 0.00383 0.00393 0.00084 0.00093 0.00012 0.00080 -0.00252 -0.00185 0.00106 0.00044 0.00097 0.00035 -0.00061 -0.00016 -0.00051 -0.00005 -0.00071 -0.00064 0.00003 0.00010 0.00009 0.00019 0.00005 0.00015 -0.00011 -0.00008 -0.00007 -0.00004 0.00030 0.00030 -0.00016 -0.00016 -0.00024 -0.00005 -0.00031 -0.00012 0.00002 -0.00001 -0.00007 -0.00010 0.00003 0.00001 0.00001 -0.00001 0.00007 -0.00012 0.00007 -0.00012 -0.00005 -0.00006 -0.00002 -0.00003 0.00001 0.00002 0.00003 0.00004 0.00026 0.00030 0.00015 0.00016 0.00012 0.00011 -0.00018 0.00002 -0.00005 -0.00005 -0.00009 0.00005 0.00005 -0.00001 0.00008 0.00002 -0.00001 0.00002 -0.00001 -0.00006 0.00004 0.00001 0.00003 0.00004 0.00001 0.00001 0.00003 -0.00005 0.00004 -0.00009 0.00032 -0.00054 0.00014 0.00003 0.00007 0.00008 0.00000 0.00002 0.00007 -0.00010 -0.00004 0.00002 -0.00005 0.00003 0.00003 -0.00005 0.00002 0.00000 0.00013 -0.00013 -0.00003 0.00009 -0.00006 -0.00003 0.00008 -0.00005 0.00017 0.00003 -0.00020 -0.00002 0.00005 -0.00004 0.00000 -0.00007 0.00007 0.00000 -0.00007 0.00007 0.00005 0.00002 -0.00007 0.00009 0.00002 -0.00011 0.00000 0.00003 -0.00004 -0.00734 0.00002 -0.00766 -0.00030 -0.00756 -0.00020 -0.00517 0.00146 -0.00473 0.00189 -0.00454 0.00209 0.00092 0.00106 0.00067 0.00081 0.00049 0.00063 0.00583 0.00669 -0.00160 -0.00074 0.00414 0.00510 -0.00254 -0.00158 0.00261 0.00172 0.00182 0.00094 -0.00151 -0.00094 -0.00057 0.00000 -0.00175 -0.00102 -0.00069 0.00004 0.00017 0.00022 0.00003 0.00008 -0.00018 -0.00011 -0.00004 0.00003 -0.00001 0.00026 -0.00058 -0.00032 0.00011 0.00038 -0.00062 -0.00035 0.00001 -0.00001 -0.00003 -0.00006 0.00002 0.00002 -0.00005 -0.00005 0.00023 -0.00003 -0.00003 -0.00029 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 3.42318 3.41895 2.37111 2.37116 2.94459 2.94427 2.86990 2.09663 2.82236 2.82246 2.68205 2.66617 2.66619 2.67832 2.67293 2.67052 2.06830 2.67053 2.06830 2.65891 2.06969 2.66454 2.06934 2.69060 2.06985 2.06985 2.66754 2.66314 2.06662 1.81420 2.00756 1.86715 2.00841 1.86782 1.88936 2.19622 2.20772 1.87920 2.19635 2.20751 1.87924 1.92480 2.24438 2.11401 1.92477 2.24449 2.11392 2.09771 2.10996 2.07552 2.05809 2.10047 2.12462 2.05811 2.10050 2.12458 2.10001 2.10932 2.07386 2.10777 2.09447 2.08094 2.11111 2.09119 2.08089 2.11113 2.09117 2.08088 2.06849 2.11359 2.10111 2.09305 2.10806 2.08208 2.11915 2.07513 2.08891 3.08756 -0.06395 0.87599 -2.27551 -1.22296 1.90872 -3.09081 0.06444 -0.87978 2.27547 1.22019 -1.90775 1.06491 -2.07532 -1.04347 2.09949 -3.13158 0.01138 -3.11013 0.03478 0.04146 -3.09682 3.11253 -0.03158 -0.04283 3.09625 0.00086 -3.13843 3.13943 0.00013 3.13937 -0.00348 0.00141 -3.14144 -3.14044 0.00278 -0.00161 -3.14157 -3.14038 0.00151 -0.00013 -3.14143 3.14029 -0.00112 0.00005 -3.14137 -0.00145 3.13896 3.14141 -0.00135 0.00156 -3.13879 3.14149 0.00115 -3.14154 0.00015 -0.00024 3.14145 0.00002 -3.14155 3.14143 -0.00013 -0.00003 3.14033 -3.14045 -0.00010 0.00005 -3.14158 3.14155 -0.00008 3.14156 0.00000 -0.00006 3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000049 0.009428 0.001568 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.207272e-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 1 2 3 4 5 5 5 5 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 17 19 6 7 6 7 10 20 8 9 9 11 12 13 14 15 21 16 22 17 23 18 24 16 25 26 19 19 27 1.8113 1.8091 1.2547 1.2547 1.5582 1.558 1.5188 1.1095 1.4936 1.4936 1.4193 1.4109 1.4109 1.4173 1.4144 1.4132 1.0945 1.4132 1.0945 1.4071 1.0952 1.41 1.095 1.4238 1.0953 1.0953 1.4116 1.4093 1.0936 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 10 3 3 5 4 4 5 6 6 9 7 7 8 5 5 13 8 8 15 9 9 16 10 10 17 10 10 18 11 11 16 12 12 15 1 1 13 14 14 19 2 2 17 5 5 5 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 19 19 19 7 10 20 10 20 20 5 8 8 5 9 9 9 11 11 8 12 12 13 14 14 15 21 21 16 22 22 17 23 23 18 24 24 16 25 25 15 26 26 13 19 19 19 27 27 17 18 18 103.9511 115.0062 107.0106 115.0652 107.0168 108.2483 125.83 126.4932 107.6686 125.8375 126.4864 107.6747 110.2816 128.5962 121.1221 110.2796 128.6025 121.1176 120.19 120.8841 118.9259 117.9217 120.3431 121.7351 117.9227 120.345 121.7323 120.3121 120.8531 118.8348 120.7673 120.0013 119.2313 120.9573 119.8208 119.2219 120.9584 119.8196 119.2219 118.5127 121.0987 120.3886 119.918 120.7815 119.3005 121.4179 118.894 119.688 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 7 7 10 10 20 20 6 6 10 10 20 20 6 6 7 7 20 20 3 3 5 5 4 4 5 5 6 6 11 11 6 6 9 9 7 7 8 8 5 5 14 14 5 5 13 13 8 8 21 21 9 9 22 22 10 10 23 23 10 10 24 24 11 11 25 25 1 1 13 13 14 14 27 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 3 8 3 8 3 8 4 9 4 9 4 9 13 14 13 14 13 14 9 11 9 11 8 12 8 12 7 12 7 12 15 21 15 21 16 22 16 22 17 23 17 23 18 24 18 24 16 25 16 25 15 26 15 26 1 19 1 19 19 27 19 27 12 26 12 26 2 18 2 18 2 17 2 177.3243 -3.6653 50.6296 -130.36 -69.6375 109.3729 -176.7943 3.6085 -50.1366 130.2662 70.172 -109.4253 60.9618 -118.9679 -59.8246 120.2457 -179.4544 0.6159 -178.5312 1.6095 2.4668 -177.3926 178.098 -2.1017 -2.3081 177.4922 -0.1 -179.9177 179.7716 -0.0461 179.959 -0.1455 0.113 -179.9915 -179.8341 0.218 -0.0529 -180.0008 -179.9406 0.074 -0.0095 -179.9949 179.9356 -0.0583 0.005 -179.9889 -0.083 179.8347 180.0231 -0.0593 0.0827 -179.8613 180.0298 0.0858 -179.9974 0.0091 -0.0117 179.9949 -0.0002 -179.9988 179.9938 -0.0048 -0.0149 179.9294 -179.933 0.0112 0.0042 -179.9974 179.9975 -0.0041 179.9981 -0.0003 -0.0033 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 283.0652999999998 AuxInfo=1/0/N:15,16,11,12,14,18,13,10,8,9,19,17,5,6,7,2,1,3,4/E:(1,2)(3,4)(9,10)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1,19.1/rA:27ClClO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s5;s4s5;s6;s7s8;s5;s8;s9;s10;s10;s11;s12s15;s1s13;s14;s2s17s18;s5;s11;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.296526 0.000000 5.998922 7.048353 0.000000 5.994431 7.050602 4.867313 0.000000 5.320836 6.175266 2.509143 2.509148 0.000000 5.684286 6.952137 1.256567 3.677664 1.557750 0.000000 5.681845 6.953248 3.677661 1.256570 1.557749 2.454380 0.000000 6.176902 7.954824 2.457729 3.598387 2.465334 1.494041 2.390723 0.000000 6.175623 7.955409 3.598410 2.457733 2.465359 2.390746 1.494058 1.419270 0.000000 4.109128 4.650935 3.148507 3.148931 1.524343 2.581099 2.581331 3.617952 3.618074 0.000000 6.995046 9.048097 3.122144 4.874465 3.848615 2.618427 3.731240 1.411627 2.465489 4.924135 0.000000 6.992785 9.049170 4.874483 3.122212 3.848665 3.731264 2.618492 2.465494 1.411643 4.924340 2.878898 0.000000 2.776819 4.127620 3.694910 3.691637 2.552616 3.159453 3.157477 3.886174 3.885270 1.417778 5.017469 5.016077 0.000000 4.627946 4.102828 3.974135 3.978822 2.557020 3.680051 3.682585 4.887194 4.888323 1.415324 6.196938 6.198767 2.439136 0.000000 7.711613 10.013786 4.512949 5.225065 4.834304 3.856573 4.286025 2.420563 2.807334 5.935176 1.413583 2.469744 5.919806 7.263949 0.000000 7.710592 10.014261 5.225042 4.513003 4.834321 4.286012 3.856615 2.807328 2.420570 5.935256 2.469745 1.413578 5.919217 7.264717 1.424652 0.000000 1.814106 2.819551 4.809958 4.808255 3.848430 4.476117 4.475149 5.264259 5.263806 2.452330 6.325800 6.325065 1.407409 2.814163 7.219023 7.218699 0.000000 4.122985 2.782266 5.030707 5.035258 3.855178 4.860878 4.863227 6.044040 6.045158 2.455194 7.299427 7.301331 2.818808 1.410190 8.359268 8.360086 2.438521 0.000000 2.816896 1.811860 5.387579 5.389369 4.363661 5.188794 5.189694 6.205003 6.205463 2.839324 7.358927 7.359742 2.445971 2.443333 8.344159 8.344509 1.412241 1.409519 0.000000 6.210338 6.599203 2.854966 2.855151 1.106236 2.178655 2.178795 3.164500 3.164577 2.143253 4.485085 4.485208 3.442546 2.598074 5.482428 5.482475 4.595510 4.006282 4.825055 0.000000 7.293992 9.275028 2.947325 5.775296 4.365924 2.906213 4.569987 2.180544 3.456522 5.336226 1.094609 3.973440 5.424980 6.525488 2.195879 3.470147 6.652098 7.578961 7.638066 4.933897 0.000000 7.290187 9.276872 5.775322 2.947413 4.365986 4.570018 2.906287 3.456524 2.180550 5.336550 3.973442 1.094611 5.422713 6.528532 3.470155 2.195888 6.650871 7.582179 7.639445 4.934072 5.067932 0.000000 2.867966 4.977169 3.684026 3.676864 2.777034 3.021586 3.017134 3.352798 3.350500 2.193137 4.328141 4.324558 1.095613 3.442131 5.099164 5.097654 2.157618 3.914132 3.427877 3.835054 4.798541 4.792858 0.000000 5.723033 4.949652 4.158946 4.166104 2.768635 3.922333 3.926157 5.176608 5.178308 2.180508 6.496534 6.499301 3.435893 1.095090 7.581440 7.582610 3.909200 2.167573 3.430216 2.344996 6.809037 6.813665 4.356903 0.000000 8.493764 10.914857 5.262509 6.312281 5.871243 4.777596 5.380767 3.418746 3.902668 6.945134 2.176163 3.452869 6.869074 8.272401 1.095494 2.180938 8.124661 9.343623 9.282831 6.499777 2.532400 4.366265 6.008199 8.594073 0.000000 8.492161 10.915634 6.312259 5.262578 5.871268 5.380757 4.777648 3.902666 3.418754 6.945260 3.452876 2.176155 6.868197 8.273587 2.180944 1.095497 8.124172 9.344912 9.283394 6.499844 4.366263 2.532405 6.005969 8.595882 2.496323 0.000000 4.981413 2.888667 5.846226 5.852509 4.737640 5.768166 5.771357 7.014289 7.015832 3.449367 8.279420 8.282096 3.912701 2.182252 9.368060 9.369226 3.425639 1.093944 2.164630 4.695137 8.524688 8.529251 5.007922 2.504905 10.355774 10.357629 0.000000 0.6394024 0.1584511 0.1509260 -10.01714 -9.98699 -9.98573 -9.95363 -9.95335 -9.95231 -9.95203 -9.95018 -9.95016 -9.94950 -9.94678 -9.93710 -9.93658 -9.93153 -9.19404 -9.19365 -7.02018 -7.01980 -7.00600 -7.00562 -7.00540 -7.00500 -0.97983 -0.97581 -0.84065 -0.83208 -0.78919 -0.78459 -0.76372 -0.72179 -0.71480 -0.69163 -0.66407 -0.61433 -0.60337 -0.57723 -0.55269 -0.53159 -0.52992 -0.48095 -0.47012 -0.45629 -0.44838 -0.44403 -0.43115 -0.42303 -0.41978 -0.40280 -0.39737 -0.39161 -0.38425 -0.37440 -0.37420 -0.36586 -0.35949 -0.35239 -0.34406 -0.33843 -0.32842 -0.30505 -0.30015 -0.28757 -0.27034 -0.26919 -0.26865 -0.24401 -0.24085 -0.23381 -0.21373 -0.13505 -0.11500 -0.06719 -0.06138 -0.05048 -0.03636 -0.03195 0.00804 0.06588 0.07665 0.08499 0.09361 0.09888 0.09899 0.10445 0.11675 0.11905 0.13362 0.13392 0.14423 0.16145 0.17339 0.18091 0.18758 0.20572 0.20615 0.21990 0.22845 0.23439 0.23469 0.24352 0.26108 0.26653 0.26966 0.28000 0.29822 0.29848 0.30255 0.31214 0.31854 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-0.03514 0.97453 -0.81290 0.06300 -0.28593 -0.00154 -0.22530 -0.00741 0.80421 -0.20190 -2.05044 0.00987 0.96884 0.43636 0.58982 1.25266 0.00094 -0.11335 -0.89024 0.00610 -1.81301 -1.20177 0.02562 -1.87142 0.42687 1.38577 -2.32901 -0.00325 2.06298 0.37678 0.00238 0.03654 0.00005 -0.00003 0.04043 0.06255 -0.07823 -0.25196 0.13569 -0.04796 -0.03072 -0.00389 0.00610 0.00002 -0.00019 -0.15358 -0.08864 -0.01534 -0.01259 0.00001 0.00545 -0.05294 0.00001 0.08253 0.00178 -0.00005 -0.05310 0.02603 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22400 0.97485 1.00986 1.09282 0.92275 1.80339 1.78139 1.80250 0.22703 0.22898 0.22773 0.93420 0.65156 0.91593 0.94724 0.55518 0.97090 0.74384 1.22401 0.97480 1.01000 1.09279 0.92089 1.78306 1.80173 1.80249 0.22883 0.22713 0.22773 0.67326 0.91339 0.91566 0.57988 0.91321 0.97043 1.13256 0.85909 0.98261 0.85471 1.23368 1.03996 1.08461 0.38975 0.35197 0.21753 1.13256 0.85909 0.98261 0.85475 1.23370 1.04141 1.08314 0.38972 0.35325 0.21617 1.17422 0.81390 0.71355 0.72946 0.87850 0.92917 0.86142 0.08143 0.29024 0.08180 1.17463 0.81367 0.78774 0.37486 0.85469 0.73097 0.87290 0.15875 0.15482 0.08806 1.17463 0.81367 0.78773 0.37482 0.85471 0.73103 0.87284 0.15899 0.15548 0.08757 1.17437 0.81376 0.75657 0.46197 0.88297 0.80130 0.92360 0.02021 0.15864 -0.22700 1.17437 0.81376 0.75656 0.46194 0.88297 0.80151 0.92338 0.02033 0.15892 -0.22750 1.17439 0.81398 0.75668 0.37158 0.88675 0.91109 0.78429 -0.18793 -0.37111 0.20639 1.17440 0.81400 0.75648 0.56038 0.86769 0.77370 0.96438 0.08643 0.17001 0.19666 1.17440 0.81400 0.75648 0.56038 0.86769 0.77365 0.96444 0.08644 0.16988 0.19684 1.17434 0.81395 0.74907 0.55220 0.91514 0.92952 0.78249 0.10584 0.10381 0.22289 1.17438 0.81405 0.75328 0.56728 0.90998 0.94123 0.76471 0.10135 0.20189 0.23866 1.17445 0.81412 0.76071 0.53369 0.89101 0.78077 0.91813 0.13831 0.20228 -0.00851 1.17445 0.81412 0.76071 0.53367 0.89102 0.78110 0.91779 0.13832 0.20394 -0.01018 1.17445 0.81391 0.74167 0.68133 0.94096 0.76513 0.83985 -0.06958 -0.06397 0.24537 1.17438 0.81407 0.75443 0.52031 0.94407 0.90388 0.76759 0.10177 -0.02286 0.22661 1.17445 0.81395 0.74136 0.68814 0.77666 0.92678 0.84236 -0.07623 -0.00749 0.24465 0.50400 0.20816 0.51016 0.20818 0.51016 0.20818 0.51040 0.23328 0.51422 0.24447 0.51361 0.24193 0.51360 0.24193 0.51041 0.22983 5.2359 0.3344 -0.0003 5.2466 -107.0372 -117.8078 -134.8650 -16.0813 -0.1457 0.1592 12.8662 2.0955 -14.9617 -16.0813 -0.1457 0.1592 309.6093 99.0032 -0.1696 59.1121 20.9149 0.1024 79.8899 -1.4149 0.9729 -0.1704 -7001.9124 -1281.5541 -957.1224 -587.7541 -6.0952 -278.0312 -0.3242 -3.8653 -1.4671 -1395.7983 -1305.5778 -394.3887 -0.8415 -0.5743 -110.8045 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 0 283.0652999999998 AuxInfo=1/0/N:15,16,11,12,14,18,13,10,8,9,19,17,5,6,7,2,1,3,4/E:(1,2)(3,4)(9,10)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1,19.1/rA:27ClClO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s5;s4s5;s6;s7s8;s5;s8;s9;s10;s10;s11;s12s15;s1s13;s14;s2s17s18;s5;s11;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.290191 0.000000 5.949395 7.001324 0.000000 5.921689 7.001307 4.863488 0.000000 5.311255 6.164085 2.508144 2.508094 0.000000 5.717888 6.968192 1.254659 3.675901 1.558151 0.000000 5.707588 6.970999 3.676028 1.254682 1.557983 2.454728 0.000000 6.338094 8.055700 2.456380 3.596715 2.463979 1.493555 2.390578 0.000000 6.331609 8.056409 3.596796 2.456372 2.463977 2.390567 1.493604 1.419325 0.000000 4.104591 4.645314 3.124894 3.123078 1.518779 2.595232 2.595940 3.673909 3.673851 0.000000 7.231541 9.196465 3.121421 4.872287 3.846290 2.617298 3.730228 1.410851 2.464747 4.991517 0.000000 7.219362 9.197335 4.872313 3.121587 3.846334 3.730194 2.617423 2.464704 1.410864 4.991281 2.877672 0.000000 2.773804 4.123962 3.657279 3.636749 2.545658 3.188796 3.180469 4.005779 4.001140 1.417307 5.171000 5.163303 0.000000 4.622721 4.098021 3.952514 3.968903 2.551981 3.682102 3.691750 4.913193 4.917242 1.414416 6.230107 6.236537 2.438965 0.000000 8.009208 10.203458 4.511773 5.223186 4.831496 3.855221 4.284685 2.419659 2.806385 6.013580 1.413164 2.468658 6.100448 7.305724 0.000000 8.003666 10.203778 5.223112 4.511913 4.831508 4.284596 3.855328 2.806327 2.419688 6.013451 2.468639 1.413170 6.097155 7.308419 1.423785 0.000000 1.811330 2.815600 4.766063 4.750501 3.840220 4.503515 4.498727 5.389306 5.386147 2.449822 6.498271 6.492500 1.407068 2.811686 7.429709 7.427137 0.000000 4.120111 2.778967 5.000854 5.014076 3.850212 4.870270 4.878636 6.098575 6.102115 2.455427 7.373099 7.378881 2.821379 1.410010 8.451293 8.453755 2.439107 0.000000 2.813320 1.809067 5.346271 5.345636 4.355239 5.206728 5.209066 6.298991 6.299483 2.836469 7.490288 7.490795 2.445789 2.440585 8.507410 8.507572 1.411583 1.409300 0.000000 6.205868 6.593543 2.873839 2.877186 1.109482 2.161080 2.161017 3.099929 3.100416 2.143116 4.409262 4.410226 3.441425 2.597195 5.395564 5.395978 4.592858 4.005341 4.821872 0.000000 7.520625 9.416659 2.946142 5.772422 4.362929 2.904045 4.568449 2.179128 3.455386 5.396652 1.094500 3.972100 5.566482 6.553727 2.195923 3.469237 6.814777 7.646345 7.761875 4.864822 0.000000 7.500462 9.418487 5.772527 2.946476 4.363046 4.568478 2.904245 3.455371 2.179160 5.396440 3.972101 1.094501 5.554207 6.564603 3.469234 2.195900 6.805444 7.656347 7.763030 4.866281 5.066473 0.000000 2.870408 4.975641 3.645000 3.608898 2.767909 3.056172 3.038721 3.505855 3.495998 2.190974 4.526458 4.510416 1.095214 3.440434 5.331697 5.324881 2.160041 3.916378 3.429090 3.830833 4.979049 4.953736 0.000000 5.717750 4.945681 4.148353 4.177152 2.764452 3.911078 3.925946 5.159254 5.165943 2.179118 6.473056 6.483984 3.435109 1.095030 7.556783 7.561421 3.906672 2.166843 3.427793 2.342827 6.782848 6.801218 4.353909 0.000000 8.826348 11.129091 5.262184 6.310135 5.868555 4.776559 5.379288 3.418021 3.901521 7.027573 2.176282 3.451225 7.060927 8.317364 1.095313 2.179343 8.355068 9.444514 9.463285 6.410336 2.533624 4.364737 6.252241 8.567252 0.000000 8.817650 11.129675 6.310060 5.262361 5.868571 5.379201 4.776673 3.901464 3.418040 7.027407 3.451211 2.176277 7.056009 8.321523 2.179345 1.095315 8.351139 9.448403 9.463598 6.410916 4.364756 2.533566 6.242143 8.574405 2.493235 0.000000 4.978988 2.888204 5.818846 5.839581 4.732622 5.772032 5.783612 7.052843 7.058111 3.449186 8.332529 8.341477 3.914924 2.182273 9.436808 9.440692 3.426510 1.093588 2.165767 4.693520 8.572031 8.587494 5.009841 2.504466 10.431863 10.438038 0.000000 0.6707420 0.1530890 0.1475925 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= 213 217 217 217 217 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 48626 LenC2= 8183 LenP2D= 26554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.10D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 214 215 215 215 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1645.54698577585 -1645.41540996947 0.131575806385 -1645.75873694868 -0.343326979214 -1645.77794012455 -0.019203175872 -1645.84753511111 -0.069594986563 -1645.85208287410 -0.004547762985 -1645.85287514295 -0.000792268850 -1645.85291408113 -0.000038938177 -1645.85292077420 -0.000006693074 -1645.85308418972 -0.000163415522 -1645.85308383996 0.000000349759 -1645.85308435105 -0.000000511086 -1645.85308470065 -0.000000349599 -1645.85308480237 -0.000000101724 -1645.85308480592 -0.000000003547 -1645.85308480615 -0.000000000233 -1645.85308480617 -0.000000000014 -1645.85308480614 0.000000000025 -1645.85308481 18 1.639721210388e+03 -6.874814131900e+03 2.090162938858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 939524096 MDV= 632987096 LenX= 632987096 LenY= 632937371 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.05996063e+00 1.31558618e-01 -1.37613377e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000174113 0.001013406 0.000007003 0.001005667 0.000367293 0.000005472 -0.000036949 -0.000998835 0.001945235 -0.000036416 -0.000966429 -0.001961488 -0.002219291 -0.003679419 -0.000026746 0.001015259 0.002446764 -0.001561295 0.001017125 0.002436197 0.001593810 -0.000252246 -0.000489095 -0.000483938 -0.000250736 -0.000498694 0.000478457 -0.000258268 0.000624152 0.000003890 0.000007058 0.000023946 0.000425032 0.000001715 0.000033884 -0.000426277 0.000353655 -0.000625816 0.000002743 0.000423351 -0.000487992 -0.000015600 -0.000248335 0.000151675 0.000280186 -0.000244354 0.000154721 -0.000278368 -0.000605789 -0.000040352 0.000001208 -0.000676767 0.000185560 -0.000000920 0.000020196 -0.000560450 -0.000003154 0.000888202 0.000648300 0.000011802 -0.000098254 0.000017410 0.000103849 -0.000096486 0.000017124 -0.000104869 -0.000004540 0.000318262 0.000001905 -0.000018815 -0.000120858 0.000002034 -0.000027545 0.000028771 0.000145291 -0.000027778 0.000031834 -0.000145971 0.000196228 -0.000031361 0.000000710 0.003679419 0.000823893 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1645.84764177168 -1645.85313175542 -0.005489983740 -1645.85307973199 0.000052023421 -1645.85316859604 -0.000088864048 -1645.85317298550 -0.000004389457 -1645.85322102110 -0.000048035601 -1645.85322088063 0.000000140466 -1645.85322099799 -0.000000117352 -1645.85322145121 -0.000000453222 -1645.85322150409 -0.000000052886 -1645.85322150563 -0.000000001539 -1645.85322150569 -0.000000000053 -1645.85322150578 -0.000000000089 -1645.85322150579 -0.000000000014 -1645.85322151 14 1.639759208578e+03 -6.868435428494e+03 2.086980166706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 939524096 MDV= 632987096 LenX= 632987096 LenY= 632937371 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -100.714154 -100.714023 -18.784014 -18.783972 -10.017104 -10.017068 -9.985642 -9.984605 -9.953281 -9.953001 -9.952038 -9.951764 -9.949948 -9.949931 -9.947532 -9.946793 -9.935869 -9.935527 -9.930486 -9.193098 -9.192946 -7.019220 -7.019069 -7.005047 -7.004917 -7.004443 -7.004290 -0.980923 -0.976947 -0.840229 -0.832189 -0.788763 -0.784245 -0.763759 -0.721864 -0.714580 -0.690735 -0.663787 -0.614330 -0.603066 -0.576663 -0.552357 -0.530897 -0.529807 -0.480212 -0.470403 -0.456409 -0.448211 -0.443778 -0.431060 -0.423017 -0.419303 -0.402127 -0.397445 -0.391804 -0.383885 -0.374440 -0.374250 -0.366077 -0.359529 -0.351125 -0.343777 -0.338320 -0.328465 -0.304393 -0.299313 -0.286843 -0.270309 -0.269207 -0.267751 -0.242770 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-0.24713 0.13844 -0.04688 -0.03187 -0.00413 0.00807 0.00043 -0.00055 -0.15487 -0.08177 -0.02564 0.00802 -0.00005 0.00398 -0.05250 0.00027 0.08395 0.00147 -0.00042 -0.05211 0.02660 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22401 0.97484 1.00987 1.09274 0.92256 1.80308 1.78175 1.80250 0.22705 0.22894 0.22772 0.93034 0.65633 0.91593 0.94112 0.55999 0.97064 0.74384 1.22401 0.97479 1.00999 1.09264 0.92095 1.78257 1.80228 1.80248 0.22885 0.22708 0.22773 0.66716 0.92048 0.91559 0.56966 0.92257 0.97019 1.13256 0.85909 0.98242 0.85469 1.24898 1.02486 1.08580 0.38976 0.35022 0.21638 1.13256 0.85909 0.98239 0.85495 1.24909 1.02671 1.08384 0.38957 0.35128 0.21503 1.17422 0.81389 0.71328 0.73178 0.88100 0.92646 0.86239 0.08420 0.28414 0.08373 1.17463 0.81367 0.78766 0.37374 0.86737 0.71933 0.87329 0.15755 0.15689 0.08921 1.17463 0.81367 0.78757 0.37380 0.86758 0.71979 0.87279 0.15848 0.15737 0.08942 1.17436 0.81376 0.75649 0.46233 0.89181 0.79322 0.92379 0.00320 0.17375 -0.22733 1.17436 0.81376 0.75648 0.46219 0.89189 0.79346 0.92347 0.00397 0.17294 -0.22822 1.17438 0.81399 0.75684 0.36849 0.88753 0.91314 0.78534 -0.18865 -0.37335 0.20361 1.17440 0.81400 0.75646 0.55998 0.87774 0.76435 0.96447 0.07975 0.17668 0.19591 1.17440 0.81400 0.75646 0.55999 0.87768 0.76437 0.96453 0.07980 0.17657 0.19627 1.17434 0.81395 0.74936 0.55168 0.91335 0.93173 0.78151 0.09726 0.11455 0.22073 1.17438 0.81405 0.75331 0.56636 0.91176 0.94012 0.76471 0.10149 0.19912 0.24008 1.17445 0.81412 0.76073 0.53259 0.90213 0.77014 0.91842 0.13190 0.20898 -0.00808 1.17445 0.81412 0.76073 0.53255 0.90211 0.77053 0.91805 0.13185 0.21092 -0.00996 1.17445 0.81392 0.74177 0.68069 0.93953 0.76807 0.84045 -0.06273 -0.06931 0.24590 1.17438 0.81407 0.75427 0.52004 0.94180 0.90611 0.76816 0.09197 -0.01049 0.22666 1.17445 0.81395 0.74158 0.68602 0.77390 0.93098 0.84263 -0.07316 -0.01287 0.24453 0.50261 0.21107 0.51025 0.20828 0.51026 0.20826 0.51048 0.23372 0.51452 0.24535 0.51371 0.24181 0.51371 0.24181 0.51061 0.22957 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O C C C C C C C C C C C C C C C H H H H H H H H -0.013239 -0.002865 -0.144763 -0.144523 -0.555082 -0.013324 -0.015107 0.234629 0.235702 0.658676 -0.363745 -0.364063 -0.348467 -0.465365 -0.205367 -0.205354 -0.072738 -0.186969 -0.122021 0.286323 0.281467 0.281485 0.255801 0.240131 0.244479 0.244477 0.259823 0.00000 2.20169013e+00 2.80693705e-01 -3.34347842e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5961 0.7135 -0.0085 5.6414 -106.9794 -117.2183 -134.8162 -14.9763 -0.0956 0.1819 12.6919 2.4530 -15.1449 -14.9763 -0.0956 0.1819 336.2133 99.5380 -0.6690 60.3500 22.8731 -0.3307 85.6215 3.1365 0.7953 -0.1435 -7287.4890 -1188.4992 -955.7960 -566.8054 -4.1081 -258.0069 2.8002 -2.1853 2.6930 -1444.4927 -1352.6133 -371.1555 -0.3728 0.4675 -99.9382 0 -1645.8532215 5.988E-9 1.317E-4 9.436117,1.8237382,-11.2598552,-11.1345163,-0.0710984,0.1352073 C01 [X(C15H8Cl2O2)] 2.2016901 0.2806937 -0.0033435 @ -0.000025167 -0.000114046 0.000000943 -0.000142754 -0.000030579 -0.000000442 -0.000157462 -0.000194746 -0.000205779 0.000057273 0.000180136 0.000245708 -0.000036509 0.000046798 0.000048253 0.000410463 0.000588331 0.000180883 -0.000193755 -0.000552505 -0.000238546 -0.000165297 -0.000180254 0.000086483 0.000004378 0.000173043 -0.000076818 0.000150129 -0.000037725 0.000048688 -0.000034828 -0.000028573 -0.000082389 0.000014372 0.000067796 0.000081701 -0.000072839 0.000109977 -0.000001423 -0.000029042 0.000034130 -0.000001079 0.000032043 -0.000011242 0.000020859 0.000019551 -0.000033206 -0.000021434 0.000085483 0.000028888 -0.000006881 0.000025898 -0.000063457 -0.000005116 0.000079364 0.000097557 0.000001885 0.000002536 -0.000031996 -0.000083196 0.000017190 -0.000016522 0.000007451 0.000016853 -0.000013587 -0.000008736 -0.000024755 -0.000038759 0.000010977 -0.000000171 0.000023776 -0.000001158 -0.000000133 0.000004178 -0.000021525 -0.000008179 -0.000012781 0.000020137 -0.000024645 0.000005368 0.000000553 283.0652999999998 AuxInfo=1/0/N:15,16,11,12,14,18,13,10,8,9,19,17,5,6,7,2,1,3,4/E:(1,2)(3,4)(9,10)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1,19.1/rA:27ClClO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s5;s4s5;s6;s7s8;s5;s8;s9;s10;s10;s11;s12s15;s1s13;s14;s2s17s18;s5;s11;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000237824 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C15H8Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.0652999999998 0 1 AuxInfo=1/0/N:15,16,11,12,14,18,13,10,8,9,19,17,5,6,7,2,1,3,4/E:(1,2)(3,4)(9,10)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1,19.1/rA:27ClClO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s5;s4s5;s6;s7s8;s5;s8;s9;s10;s10;s11;s12s15;s1s13;s14;s2s17s18;s5;s11;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24884.inp" -scrdir="/scratch/" chk=000237824-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000237824 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000576 0.000140 0.087430 0.030695 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.201742e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1495.8428315222 222 512 222 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.0652999999998 AuxInfo=1/0/N:15,16,11,12,14,18,13,10,8,9,19,17,5,6,7,2,1,3,4/E:(1,2)(3,4)(9,10)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1,19.1/rA:27ClClO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s5;s4s5;s6;s7s8;s5;s8;s9;s10;s10;s11;s12s15;s1s13;s14;s2s17s18;s5;s11;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.290191 0.000000 5.949395 7.001324 0.000000 5.921688 7.001307 4.863487 0.000000 5.311254 6.164085 2.508144 2.508093 0.000000 5.717889 6.968192 1.254659 3.675901 1.558151 0.000000 5.707588 6.970999 3.676027 1.254682 1.557983 2.454728 0.000000 6.338094 8.055701 2.456379 3.596715 2.463979 1.493555 2.390578 0.000000 6.331609 8.056409 3.596796 2.456371 2.463977 2.390567 1.493604 1.419326 0.000000 4.104591 4.645314 3.124893 3.123078 1.518779 2.595232 2.595940 3.673909 3.673851 0.000000 7.231541 9.196465 3.121421 4.872287 3.846290 2.617298 3.730228 1.410852 2.464748 4.991517 0.000000 7.219362 9.197336 4.872313 3.121586 3.846334 3.730194 2.617423 2.464704 1.410863 4.991281 2.877673 0.000000 2.773804 4.123962 3.657280 3.636749 2.545658 3.188796 3.180469 4.005779 4.001140 1.417307 5.171000 5.163303 0.000000 4.622721 4.098021 3.952514 3.968903 2.551981 3.682102 3.691750 4.913193 4.917242 1.414416 6.230107 6.236537 2.438965 0.000000 8.009208 10.203459 4.511773 5.223185 4.831496 3.855221 4.284684 2.419660 2.806385 6.013580 1.413164 2.468658 6.100449 7.305724 0.000000 8.003666 10.203778 5.223111 4.511912 4.831508 4.284596 3.855328 2.806326 2.419688 6.013451 2.468639 1.413170 6.097155 7.308418 1.423784 0.000000 1.811330 2.815600 4.766063 4.750501 3.840219 4.503515 4.498727 5.389307 5.386147 2.449823 6.498271 6.492500 1.407068 2.811685 7.429710 7.427137 0.000000 4.120112 2.778968 5.000854 5.014076 3.850211 4.870270 4.878636 6.098575 6.102115 2.455427 7.373099 7.378881 2.821380 1.410009 8.451293 8.453755 2.439108 0.000000 2.813320 1.809067 5.346270 5.345636 4.355238 5.206727 5.209066 6.298991 6.299483 2.836469 7.490288 7.490795 2.445789 2.440584 8.507410 8.507572 1.411583 1.409300 0.000000 6.205868 6.593544 2.873839 2.877186 1.109482 2.161080 2.161017 3.099929 3.100416 2.143116 4.409262 4.410226 3.441425 2.597196 5.395564 5.395977 4.592858 4.005341 4.821872 0.000000 7.520625 9.416659 2.946143 5.772422 4.362930 2.904045 4.568449 2.179128 3.455387 5.396653 1.094500 3.972100 5.566483 6.553728 2.195923 3.469236 6.814777 7.646346 7.761875 4.864821 0.000000 7.500462 9.418487 5.772527 2.946475 4.363046 4.568478 2.904245 3.455371 2.179159 5.396440 3.972101 1.094501 5.554207 6.564603 3.469233 2.195899 6.805444 7.656347 7.763030 4.866280 5.066473 0.000000 2.870409 4.975642 3.645000 3.608898 2.767908 3.056172 3.038721 3.505855 3.495997 2.190974 4.526458 4.510416 1.095214 3.440434 5.331697 5.324880 2.160042 3.916378 3.429090 3.830832 4.979049 4.953735 0.000000 5.717751 4.945682 4.148353 4.177152 2.764452 3.911079 3.925946 5.159255 5.165944 2.179118 6.473057 6.483984 3.435110 1.095031 7.556784 7.561421 3.906673 2.166842 3.427793 2.342828 6.782849 6.801219 4.353910 0.000000 8.826349 11.129092 5.262185 6.310135 5.868555 4.776559 5.379288 3.418021 3.901521 7.027573 2.176282 3.451225 7.060928 8.317364 1.095313 2.179344 8.355069 9.444514 9.463285 6.410335 2.533624 4.364737 6.252241 8.567253 0.000000 8.817650 11.129675 6.310060 5.262361 5.868571 5.379200 4.776673 3.901464 3.418040 7.027407 3.451211 2.176276 7.056008 8.321523 2.179345 1.095315 8.351139 9.448403 9.463598 6.410915 4.364756 2.533566 6.242143 8.574405 2.493235 0.000000 4.978988 2.888204 5.818846 5.839582 4.732622 5.772032 5.783613 7.052843 7.058111 3.449187 8.332530 8.341477 3.914924 2.182273 9.436809 9.440692 3.426510 1.093588 2.165766 4.693521 8.572032 8.587493 5.009842 2.504466 10.431863 10.438038 0.000000 C15H8Cl2O2 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 0 283.0652999999998 AuxInfo=1/0/N:15,16,11,12,14,18,13,10,8,9,19,17,5,6,7,2,1,3,4/E:(1,2)(3,4)(9,10)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1,19.1/rA:27ClClO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s5;s4s5;s6;s7s8;s5;s8;s9;s10;s10;s11;s12s15;s1s13;s14;s2s17s18;s5;s11;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6707421 0.1530890 0.1475925 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= 48626 LenC2= 8183 LenP2D= 26554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.10D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1645.54552738278 -1645.41516274228 0.130364640505 -1645.76258239588 -0.347419653597 -1645.78353413836 -0.020951742486 -1645.84765965987 -0.064125521506 -1645.85235886099 -0.004699201125 -1645.85312447602 -0.000765615026 -1645.85315965365 -0.000035177634 -1645.85316600938 -0.000006355723 -1645.85321940269 -0.000053393310 -1645.85321901324 0.000000389442 -1645.85321949396 -0.000000480715 -1645.85321981859 -0.000000324627 -1645.85321991463 -0.000000096043 -1645.85321991768 -0.000000003056 -1645.85321991783 -0.000000000141 -1645.85321991787 -0.000000000041 -1645.85321991789 -0.000000000022 -1645.85321992 18 1.639759256793e+03 -6.868435458547e+03 2.086980150314e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082033. IVT= 169480 IEndB= 169480 NGot= 939524096 MDV= 632986736 LenX= 632986736 LenY= 632937011 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311920863. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.30D-14 1.19D-09 XBig12= 5.18D+02 1.42D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.30D-14 1.19D-09 XBig12= 1.51D+02 2.32D+00. 81 vectors produced by pass 2 Test12= 1.30D-14 1.19D-09 XBig12= 5.64D-01 9.31D-02. 81 vectors produced by pass 3 Test12= 1.30D-14 1.19D-09 XBig12= 9.07D-04 3.30D-03. 76 vectors produced by pass 4 Test12= 1.30D-14 1.19D-09 XBig12= 3.05D-07 4.86D-05. 21 vectors produced by pass 5 Test12= 1.30D-14 1.19D-09 XBig12= 5.17D-11 8.50D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.19D-09 XBig12= 9.88D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.58D-15 Solved reduced A of dimension 424 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.337 -26.978 153.712 0.659 0.321 141.446 441.623 -63.352 310.908 1.622 2.414 332.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1906.700S Mon Feb 5 07:25:36 2018 -100.71416 -100.71402 -18.78402 -18.78398 -10.01711 -10.01707 -9.98564 -9.98460 -9.95328 -9.95300 -9.95204 -9.95176 -9.94995 -9.94993 -9.94753 -9.94680 -9.93587 -9.93553 -9.93048 -9.19310 -9.19294 -7.01922 -7.01906 -7.00505 -7.00491 -7.00445 -7.00428 -0.98093 -0.97695 -0.84023 -0.83219 -0.78876 -0.78424 -0.76376 -0.72187 -0.71458 -0.69073 -0.66379 -0.61433 -0.60307 -0.57666 -0.55236 -0.53090 -0.52981 -0.48021 -0.47040 -0.45641 -0.44821 -0.44378 -0.43106 -0.42302 -0.41930 -0.40213 -0.39745 -0.39180 -0.38389 -0.37444 -0.37425 -0.36608 -0.35953 -0.35112 -0.34378 -0.33832 -0.32847 -0.30439 -0.29931 -0.28684 -0.27031 -0.26921 -0.26775 -0.24277 -0.24084 -0.23283 -0.21392 -0.13477 -0.11435 -0.06617 -0.06017 -0.04874 -0.03542 -0.03229 0.01027 0.06676 0.07706 0.08417 0.09179 0.09905 0.09987 0.10551 0.11762 0.11905 0.13397 0.13584 0.14660 0.16079 0.17394 0.18101 0.18938 0.20544 0.20717 0.21925 0.22638 0.23507 0.23653 0.24707 0.26094 0.26639 0.27058 0.27948 0.29882 0.30046 0.30298 0.31111 0.31764 0.31903 0.33176 0.33531 0.33619 0.34166 0.34526 0.35268 0.36167 0.36399 0.37725 0.37823 0.38124 0.38436 0.39006 0.39081 0.40690 0.41204 0.42992 0.43231 0.43572 0.44380 0.44573 0.45908 0.47586 0.49862 0.50430 0.51789 0.52026 0.52418 0.53378 0.54313 0.56715 0.58561 0.58565 0.59490 0.61233 0.63382 0.64384 0.65616 0.65699 0.67106 0.69058 0.69511 0.70770 0.71442 0.73972 0.75481 0.77388 0.77637 0.80201 0.80241 0.80661 0.83002 0.86741 0.87521 0.88968 0.90705 0.92572 0.92654 0.93954 0.95804 0.96303 0.98558 1.00428 1.01885 1.04079 1.08113 1.08768 1.12154 1.14674 1.15640 1.16385 1.19472 1.20858 1.27329 1.32632 1.37246 1.42391 1.44572 1.68460 1.71344 5.84800 5.85110 5.88484 5.89103 5.91323 5.94879 8.74070 8.90188 22.21666 22.32542 22.46601 22.51373 22.53510 22.53923 22.55186 22.58741 22.62375 22.65204 22.65790 22.66641 22.69574 22.75061 22.76219 41.52164 41.54259 217.63640 217.81515 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O C C C C C C C C C C C C C C C H H H H H H H H -0.013168 -0.002921 -0.144736 -0.144485 -0.554933 -0.013442 -0.015206 0.234628 0.235672 0.658686 -0.363710 -0.364000 -0.348410 -0.465415 -0.205383 -0.205359 -0.072946 -0.187008 -0.121855 0.286347 0.281460 0.281474 0.255787 0.240127 0.244488 0.244482 0.259828 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 19 Cl Cl O O C C C C C C C C C C C C C C C -0.013168 -0.002921 -0.144736 -0.144485 -0.268586 -0.013442 -0.015206 0.234628 0.235672 0.658686 -0.082250 -0.082526 -0.092623 -0.225289 0.039105 0.039124 -0.072946 0.072820 -0.121855 0.00000 -2.21623345e+00 -1.24213507e-01 -2.29297595e-03 2.62337004e+02 -2.69780401e+01 1.53711897e+02 6.58848195e-01 3.20514508e-01 1.41446198e+02 -14.6576 -6.6535 -0.0025 -0.0024 -0.0007 2.0332 5.7177 17.6498 45.5400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.5465 17.6320 45.5294 99.6291 113.3102 121.1602 166.3761 184.0575 184.2565 205.5431 234.7620 320.9662 323.9258 353.1084 371.7968 419.6338 433.1250 439.2857 446.0726 521.7537 523.0521 531.2085 559.2514 602.4322 626.3828 663.9088 680.1890 712.4978 719.9285 766.1151 768.2118 807.9064 813.7901 844.2763 889.5335 891.0921 911.5971 950.4506 970.5886 987.3264 1004.6177 1007.4987 1015.3689 1057.3688 1080.8330 1118.9805 1144.0842 1171.1511 1171.7434 1192.8345 1193.5820 1228.2105 1248.1589 1271.5902 1279.6939 1370.0382 1391.9390 1408.5952 1451.8352 1453.1257 1460.4740 1570.8462 1590.1367 1595.0712 1599.3193 1630.7296 1659.8081 2992.6611 3140.3832 3145.0468 3148.9937 3153.2622 3164.2859 3173.2356 3174.2480 9.1103 8.1253 9.8397 14.1465 5.9577 5.6995 6.3767 9.7987 11.1687 11.6745 6.9678 6.7242 10.8504 6.2105 6.9391 4.6838 4.2259 3.2360 6.9459 7.2209 7.5477 7.1223 5.8006 3.6072 7.6438 7.3810 5.3369 3.6939 5.2338 1.6982 4.0561 1.7611 3.1605 2.1389 1.8661 5.1967 1.4685 1.5312 3.8867 1.4181 4.8057 2.7599 1.3643 3.0954 2.4827 1.9311 1.6589 1.1163 1.5908 1.6329 1.3312 2.2284 2.1736 2.7945 1.6131 7.0503 2.7303 7.9204 2.5037 2.5415 2.8010 7.6946 7.3980 7.1162 7.4061 10.8208 12.7231 1.0809 1.0866 1.0901 1.0923 1.0902 1.0957 1.0963 1.1005 0.0011 0.0015 0.0120 0.0827 0.0451 0.0493 0.1040 0.1956 0.2234 0.2906 0.2263 0.4081 0.6708 0.4562 0.5652 0.4860 0.4671 0.3679 0.8143 1.1582 1.2166 1.1841 1.0689 0.7713 1.7670 1.9168 1.4548 1.1048 1.5983 0.5873 1.4103 0.6773 1.2332 0.8983 0.8700 2.4312 0.7190 0.8150 2.1572 0.8145 2.8576 1.6506 0.8287 2.0390 1.7088 1.4246 1.2793 0.9021 1.2869 1.3689 1.1174 1.9805 1.9951 2.6622 1.5564 7.7970 3.1167 9.2591 3.1093 3.1619 3.5201 11.1868 11.0213 10.6675 11.1611 16.9540 20.6518 5.7035 6.3136 6.3530 6.3819 6.3867 6.4640 6.5038 6.5334 0.4304 3.0259 0.1311 5.0627 0.5967 0.3351 0.0704 0.0804 0.0856 0.9878 0.0579 0.5075 9.3335 3.5946 1.2933 2.8025 2.0776 5.9731 26.8593 3.6565 0.8614 15.3499 4.7525 1.7832 4.8385 18.3267 0.6047 5.9013 0.3610 69.3160 0.6778 27.4147 44.1888 1.0271 4.0903 28.6519 0.0846 2.7006 6.3037 2.5414 19.7560 26.8574 0.0218 36.3654 1.1539 39.2657 11.4852 23.9817 0.4409 7.7429 9.8436 46.1987 162.9158 114.8948 3.2221 3.5351 22.3580 10.6630 1.1288 0.9497 100.6384 14.4181 151.9727 2.6573 0.9007 190.2726 61.5648 5.1641 1.5527 5.0024 3.3090 2.9481 3.8241 3.1925 24.2005 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.01 0.28 0.00 0.00 -0.19 0.00 -0.21 0.07 0.00 0.21 0.05 0.00 0.00 0.09 0.00 -0.10 0.05 0.00 0.10 0.04 0.00 -0.06 -0.01 0.00 0.06 -0.02 0.00 0.00 0.05 0.01 -0.12 -0.06 0.00 0.11 -0.07 0.00 0.00 0.18 0.00 0.00 -0.16 0.01 -0.06 -0.12 0.00 0.06 -0.12 0.00 0.00 0.11 0.00 0.00 -0.23 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