Gaussian 09 GINC-KIMIK2065 CBGUSER 000287271 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 309.6171999999998 0 1 AuxInfo=1/0/N:22,15,12,14,20,17,10,19,9,8,11,18,16,13,21,1,7,4,5,6,3,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:34ClOOO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s5s6;;s2s8;s8;s10;s8;s2;s11;s12s14;s1s13;s13;s7;s16s18;s17s18;s3s4s11;s3;s9;s9;s10;s12;s14;s15;s17;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11803.inp" -scrdir="/scratch/" chk=000287271.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 000287271 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 16 16 16 16 16 14 12 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 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 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 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 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 R31 R32 R33 R34 R35 1 2 2 3 3 4 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 22 22 22 16 9 13 21 22 21 7 7 18 9 10 12 23 24 11 25 14 21 15 26 16 17 15 27 28 19 20 29 19 20 30 31 32 33 34 1.708 1.4683 1.3573 1.3817 1.4535 1.2094 1.2211 1.2199 1.4715 1.5038 1.4008 1.4031 1.1063 1.1063 1.4008 1.0931 1.4041 1.4842 1.3976 1.0962 1.4228 1.404 1.3966 1.0942 1.0906 1.385 1.3935 1.0871 1.4105 1.4043 1.0988 1.0979 1.0948 1.0947 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 A55 A56 9 21 5 5 6 9 9 10 2 2 2 8 8 23 8 8 11 10 10 14 8 8 15 2 2 16 11 11 15 12 12 14 1 1 13 13 13 20 7 7 19 16 16 18 17 17 18 3 3 4 3 3 3 32 32 33 2 3 7 7 7 8 8 8 9 9 9 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 20 20 20 21 21 21 22 22 22 22 22 22 13 22 6 18 18 10 12 12 8 23 24 23 24 24 11 25 25 14 21 21 15 26 26 16 17 17 15 27 27 14 28 28 13 19 19 20 29 29 19 20 20 18 30 30 18 31 31 4 11 11 32 33 34 33 34 34 118.628 116.2065 124.8583 117.4343 117.7074 118.4491 121.4028 120.1481 104.8148 108.1967 108.1928 112.0777 112.028 111.1862 119.4328 121.1633 119.4038 120.5661 121.3862 118.0477 120.0197 119.6973 120.283 112.9475 126.4562 120.5964 119.5767 119.6291 120.7942 120.2565 119.8402 119.9033 119.0892 120.707 120.2038 119.101 121.3049 119.5941 119.2019 119.5446 121.2535 118.7799 121.2299 119.9902 120.0655 120.5001 119.4344 121.263 110.4126 128.3244 109.4933 102.5325 109.6463 112.1064 110.6418 112.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 22 22 21 21 21 5 5 6 6 10 10 10 12 12 12 9 9 12 12 9 9 10 10 8 8 25 25 10 10 21 21 10 10 14 14 8 8 26 26 2 2 17 17 2 2 16 16 11 11 27 27 1 1 13 13 13 13 29 29 7 7 20 20 7 7 19 19 2 2 2 2 2 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 9 9 13 13 21 21 22 22 22 18 18 18 18 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 21 21 21 21 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 8 23 24 16 17 4 11 32 33 34 19 20 19 20 2 23 24 2 23 24 11 25 11 25 15 26 15 26 14 21 14 21 15 27 15 27 3 4 3 4 14 28 14 28 1 19 1 19 20 29 20 29 12 28 12 28 18 30 18 30 18 31 18 31 16 30 16 30 17 31 17 31 -179.9786 60.2726 -60.2896 179.8661 -0.1409 -0.1018 179.9251 -62.0495 178.7648 59.5142 179.9806 -0.0208 -0.0205 179.978 -178.9125 -61.7925 63.9973 1.1353 118.2553 -115.9549 -179.9272 0.0676 0.0256 -179.9796 179.9483 -0.0905 -0.0031 179.9581 -0.028 179.9849 179.9771 -0.01 0.0078 -179.9874 179.9954 0.0002 -0.0908 179.9385 179.9218 -0.049 -0.0173 179.9836 -179.9783 0.0226 -0.0287 179.9758 179.9778 -0.0177 -179.9771 0.0133 0.0154 -179.9941 0.015 -179.9859 -179.9899 0.0092 -179.9855 0.0098 0.0099 -179.9948 -0.0059 179.993 -179.9964 0.0024 179.9981 0.0028 -0.0004 -179.9957 179.9998 0.0009 -0.0017 179.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 204 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 34 34 34 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= 12880 NPrTT= 66200 LenC2= 10029 LenP2D= 31567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.10D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00716 0.00745 0.00808 0.00971 0.00975 0.01521 0.01627 0.01728 0.01910 0.01934 0.01989 0.02030 0.02055 0.02055 0.02065 0.02078 0.02083 0.02087 0.02090 0.02112 0.02112 0.02126 0.02127 0.02162 0.02274 0.05944 0.06449 0.07285 0.09780 0.10150 0.10630 0.11729 0.13814 0.14772 0.15889 0.15989 0.16000 0.16000 0.16000 0.16003 0.16013 0.16027 0.16114 0.18846 0.20909 0.22005 0.22646 0.23280 0.23498 0.24337 0.24742 0.24817 0.24957 0.25000 0.25000 0.25000 0.25001 0.25007 0.25308 0.26303 0.27861 0.28392 0.32828 0.32994 0.33032 0.33751 0.33950 0.34004 0.34103 0.34261 0.34289 0.34337 0.34347 0.34480 0.34748 0.35145 0.35947 0.37608 0.38159 0.40075 0.41412 0.41743 0.42360 0.43633 0.44697 0.45139 0.45482 0.45638 0.46007 0.46191 0.48202 0.49201 0.51963 0.75097 0.95167 0.99337 RFO step: Lambda=-1.35085288D-07. 1 2 0.00112394 0.00000070 0.00000083 0.00000071 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 R31 R32 R33 R34 R35 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 A49 A50 A51 A52 A53 A54 A55 A56 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 3.41837 2.78418 2.61208 2.64675 2.79944 2.37224 2.44330 2.44227 2.79020 2.87088 2.67068 2.67504 2.09659 2.09680 2.67542 2.07013 2.68137 2.81916 2.67375 2.06592 2.69455 2.68565 2.66121 2.06873 2.06916 2.64064 2.65644 2.06489 2.67382 2.66456 2.06476 2.06491 2.08431 2.07671 2.08416 2.07203 2.01236 2.16583 2.05753 2.05982 2.06503 2.12917 2.08898 1.89238 1.90541 1.90422 1.93307 1.93309 1.89534 2.09843 2.11434 2.07041 2.09431 2.12794 2.06093 2.09414 2.08170 2.10735 2.03268 2.17760 2.07290 2.08774 2.07235 2.12309 2.10277 2.08733 2.09308 2.07833 2.08534 2.11952 2.10367 2.09846 2.08106 2.07295 2.08462 2.12562 2.06592 2.12519 2.09208 2.07875 2.12100 2.08343 2.13837 1.95637 2.18844 1.92387 1.82974 1.92484 1.94013 1.90355 1.94108 -3.13513 1.04053 -1.02830 3.13409 -0.00784 -0.00236 3.13866 -1.06712 3.12674 1.03578 3.14008 -0.00127 -0.00156 3.14027 -3.12562 -1.03532 1.06873 0.01747 2.10777 -2.07137 -3.13923 0.00284 0.00090 -3.14022 3.13889 -0.00390 -0.00119 3.13921 -0.00005 -3.13980 3.14108 0.00133 -0.00052 -3.14124 3.13930 -0.00142 -0.00302 3.13798 3.14039 -0.00181 0.00063 -3.14144 -3.13975 0.00137 0.00128 -3.13963 -3.13999 0.00228 3.14021 -0.00212 -0.00173 3.13912 0.00023 -3.14089 3.14093 -0.00019 3.14121 -0.00079 -0.00107 3.14013 0.00003 3.14104 -3.14083 0.00018 3.14112 -0.00008 -0.00072 3.14127 -3.14060 0.00155 0.00124 -3.13979 0.00001 0.00005 -0.00011 -0.00001 0.00007 0.00004 0.00005 0.00008 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00010 0.00002 0.00000 0.00008 0.00004 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00006 -0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00004 0.00001 -0.00005 0.00001 0.00004 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 -0.00007 0.00006 -0.00012 -0.00003 0.00001 -0.00003 -0.00006 -0.00006 -0.00001 -0.00003 0.00003 0.00004 -0.00001 -0.00001 0.00005 0.00001 0.00002 0.00011 0.00004 0.00001 0.00010 0.00007 0.00007 0.00001 0.00001 0.00003 0.00001 0.00001 0.00010 0.00001 0.00000 0.00002 0.00003 0.00000 0.00003 0.00002 -0.00002 0.00005 0.00001 -0.00005 -0.00002 0.00000 0.00002 -0.00004 0.00001 0.00006 -0.00005 -0.00005 0.00008 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00004 0.00004 -0.00008 0.00002 0.00002 -0.00003 0.00010 0.00008 -0.00018 0.00016 -0.00009 -0.00007 0.00011 -0.00001 -0.00009 0.00015 -0.00008 -0.00006 0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00003 -0.00012 -0.00003 -0.00017 -0.00012 -0.00011 0.00009 -0.00014 0.00016 0.00016 0.00017 -0.00003 -0.00002 0.00004 0.00005 0.00000 -0.00005 -0.00001 -0.00001 -0.00005 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00011 -0.00013 0.00011 -0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00009 0.00009 -0.00016 -0.00003 0.00018 0.00006 0.00011 0.00014 -0.00011 0.00004 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00022 0.00001 0.00000 0.00011 0.00006 0.00003 0.00000 0.00001 -0.00007 -0.00006 0.00001 -0.00007 0.00002 0.00006 0.00002 0.00002 0.00002 0.00003 0.00011 0.00003 0.00007 -0.00008 0.00001 -0.00004 0.00002 0.00002 0.00002 0.00009 -0.00024 0.00004 0.00008 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00007 -0.00005 -0.00002 -0.00001 0.00003 0.00011 0.00000 -0.00012 0.00002 0.00003 -0.00005 -0.00001 0.00002 -0.00001 -0.00004 0.00006 -0.00002 0.00008 -0.00004 -0.00004 -0.00001 0.00010 -0.00010 0.00013 -0.00012 -0.00002 0.00002 -0.00005 0.00003 0.00004 0.00011 -0.00015 0.00006 0.00021 0.00001 -0.00008 -0.00007 -0.00013 0.00144 0.00133 0.00141 0.00051 0.00039 -0.00009 0.00002 0.00095 0.00089 0.00091 0.00008 0.00003 0.00008 0.00003 -0.00023 -0.00008 0.00001 -0.00017 -0.00003 0.00006 -0.00003 0.00003 -0.00009 -0.00003 0.00000 0.00002 0.00005 0.00007 0.00006 0.00007 0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00004 -0.00004 0.00007 -0.00004 0.00007 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00018 0.00011 -0.00007 0.00017 0.00025 0.00005 0.00012 -0.00002 -0.00003 0.00001 0.00000 -0.00013 -0.00013 0.00006 0.00005 -0.00002 0.00005 -0.00009 -0.00002 -0.00008 -0.00007 -0.00003 -0.00002 0.00006 -0.00001 0.00001 -0.00006 0.00001 0.00015 -0.00028 -0.00006 0.00018 0.00003 0.00005 0.00008 -0.00013 0.00001 0.00004 0.00003 -0.00002 -0.00004 0.00005 0.00002 0.00002 0.00033 0.00005 0.00000 0.00021 0.00012 0.00010 0.00000 0.00002 -0.00004 -0.00005 0.00002 0.00003 0.00003 0.00005 0.00005 0.00005 0.00003 0.00006 0.00013 0.00002 0.00012 -0.00008 -0.00004 -0.00006 0.00002 0.00004 -0.00002 0.00009 -0.00018 -0.00001 0.00003 0.00009 0.00000 0.00000 -0.00001 -0.00003 0.00011 -0.00008 -0.00003 0.00001 0.00002 0.00013 0.00001 -0.00014 0.00003 0.00005 -0.00008 -0.00002 0.00002 -0.00001 0.00000 0.00009 -0.00010 0.00010 -0.00002 -0.00007 0.00009 0.00018 -0.00027 0.00029 -0.00020 -0.00009 0.00013 -0.00006 -0.00007 0.00018 0.00003 -0.00021 0.00007 0.00024 0.00001 -0.00009 -0.00006 -0.00015 0.00132 0.00129 0.00124 0.00040 0.00028 0.00001 -0.00011 0.00111 0.00105 0.00109 0.00005 0.00001 0.00012 0.00008 -0.00022 -0.00013 0.00000 -0.00018 -0.00009 0.00004 -0.00003 0.00001 -0.00007 -0.00003 0.00000 0.00003 0.00004 0.00007 0.00005 0.00006 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00006 -0.00006 0.00007 -0.00005 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00017 0.00009 -0.00007 0.00016 0.00022 0.00004 0.00011 -0.00002 -0.00003 0.00000 -0.00001 -0.00010 -0.00011 0.00006 0.00005 -0.00001 0.00005 -0.00008 -0.00002 -0.00006 -0.00005 -0.00003 -0.00002 0.00004 -0.00002 0.00000 -0.00005 3.41839 2.78433 2.61180 2.64669 2.79962 2.37227 2.44335 2.44235 2.79008 2.87090 2.67072 2.67507 2.09657 2.09676 2.67547 2.07016 2.68139 2.81950 2.67380 2.06592 2.69476 2.68578 2.66132 2.06873 2.06918 2.64060 2.65639 2.06492 2.67385 2.66459 2.06482 2.06495 2.08436 2.07674 2.08422 2.07216 2.01238 2.16595 2.05745 2.05978 2.06497 2.12919 2.08902 1.89237 1.90550 1.90403 1.93306 1.93312 1.89544 2.09843 2.11435 2.07040 2.09428 2.12805 2.06086 2.09411 2.08171 2.10737 2.03282 2.17761 2.07276 2.08777 2.07241 2.12301 2.10276 2.08735 2.09307 2.07833 2.08544 2.11942 2.10376 2.09844 2.08098 2.07305 2.08480 2.12534 2.06621 2.12498 2.09199 2.07888 2.12094 2.08337 2.13856 1.95640 2.18823 1.92393 1.82998 1.92485 1.94004 1.90349 1.94092 -3.13381 1.04183 -1.02707 3.13449 -0.00756 -0.00235 3.13854 -1.06601 3.12778 1.03687 3.14013 -0.00126 -0.00145 3.14035 -3.12584 -1.03545 1.06872 0.01729 2.10768 -2.07133 -3.13926 0.00285 0.00083 -3.14025 3.13888 -0.00388 -0.00114 3.13928 0.00000 -3.13974 3.14110 0.00135 -0.00052 -3.14126 3.13929 -0.00145 -0.00295 3.13792 3.14046 -0.00186 0.00063 -3.14143 -3.13978 0.00135 0.00127 -3.13981 -3.13990 0.00221 3.14036 -0.00190 -0.00169 3.13923 0.00021 -3.14092 3.14092 -0.00020 3.14110 -0.00090 -0.00101 3.14018 0.00002 3.14109 -3.14091 0.00016 3.14106 -0.00014 -0.00074 3.14125 -3.14057 0.00154 0.00124 -3.13985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000021 0.003403 0.001124 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.559874e-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 R31 R32 R33 R34 R35 1 2 2 3 3 4 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 22 22 22 16 9 13 21 22 21 7 7 18 9 10 12 23 24 11 25 14 21 15 26 16 17 15 27 28 19 20 29 19 20 30 31 32 33 34 1.8089 1.4733 1.3823 1.4006 1.4814 1.2553 1.2929 1.2924 1.4765 1.5192 1.4133 1.4156 1.1095 1.1096 1.4158 1.0955 1.4189 1.4918 1.4149 1.0932 1.4259 1.4212 1.4083 1.0947 1.095 1.3974 1.4057 1.0927 1.4149 1.41 1.0926 1.0927 1.103 1.0989 1.1029 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A49 A50 A51 A52 A53 A54 A55 A56 9 21 5 5 6 9 9 10 2 2 2 8 8 23 8 8 11 10 10 14 8 8 15 2 2 16 11 11 15 12 12 14 1 1 13 13 13 20 7 7 19 16 16 18 17 17 18 3 3 4 3 3 3 32 32 33 2 3 7 7 7 8 8 8 9 9 9 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 20 20 20 21 21 21 22 22 22 22 22 22 13 22 6 18 18 10 12 12 8 23 24 23 24 24 11 25 25 14 21 21 15 26 26 16 17 17 15 27 27 14 28 28 13 19 19 20 29 29 19 20 20 18 30 30 18 31 31 4 11 11 32 33 34 33 34 34 118.7188 115.2997 124.0928 117.888 118.0192 118.3178 121.9923 119.6899 108.4256 109.172 109.1036 110.7569 110.7579 108.5953 120.2312 121.143 118.6258 119.9951 121.922 118.0828 119.9852 119.2726 120.7422 116.4643 124.7671 118.7687 119.6186 118.7372 121.6442 120.4801 119.5951 119.9248 119.0794 119.4813 121.4393 120.5312 120.233 119.2358 118.7714 119.4397 121.7889 118.3682 121.7642 119.8675 119.1036 121.5244 119.3719 122.5197 112.0917 125.3885 110.2294 104.8365 110.285 111.1612 109.0653 111.2155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 9 9 22 22 21 21 21 5 5 6 6 10 10 10 12 12 12 9 9 12 12 9 9 10 10 8 8 25 25 10 10 21 21 10 10 14 14 8 8 26 26 2 2 17 17 2 2 16 16 11 11 27 27 1 1 13 13 13 13 29 29 7 7 20 20 7 7 19 2 2 2 2 2 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 9 9 13 13 21 21 22 22 22 18 18 18 18 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 21 21 21 21 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 8 23 24 16 17 4 11 32 33 34 19 20 19 20 2 23 24 2 23 24 11 25 11 25 15 26 15 26 14 21 14 21 15 27 15 27 3 4 3 4 14 28 14 28 1 19 1 19 20 29 20 29 12 28 12 28 18 30 18 30 18 31 18 31 16 30 16 30 17 31 17 -179.6299 59.6182 -58.9174 179.5701 -0.4494 -0.135 179.8317 -61.1413 179.1488 59.3458 179.9135 -0.0728 -0.0895 179.9242 -179.0847 -59.3197 61.2336 1.0011 120.7661 -118.6806 -179.8646 0.1625 0.0517 -179.9213 179.8449 -0.2237 -0.0681 179.8633 -0.0028 -179.8972 179.9709 0.0764 -0.0297 -179.9799 179.8687 -0.0815 -0.1728 179.7928 179.9308 -0.1036 0.0359 -179.9914 -179.8945 0.0782 0.0734 -179.8878 -179.9083 0.1305 179.9206 -0.1217 -0.0993 179.8584 0.0132 -179.9595 179.9619 -0.0108 179.9779 -0.045 -0.0611 179.916 0.0015 179.9684 -179.9566 0.0104 179.9728 -0.0047 -0.0412 179.9812 -179.9432 0.0891 0.0709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 309.6171999999998 AuxInfo=1/0/N:22,15,12,14,20,17,10,19,9,8,11,18,16,13,21,1,7,4,5,6,3,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:34ClOOO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s5s6;;s2s8;s8;s10;s8;s2;s11;s12s14;s1s13;s13;s7;s16s18;s17s18;s3s4s11;s3;s9;s9;s10;s12;s14;s15;s17;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.792979 0.000000 8.788704 6.316210 0.000000 9.214149 7.194042 2.259674 0.000000 6.252443 6.283470 11.707522 13.143813 0.000000 5.245837 6.236260 12.289799 13.413658 2.163782 0.000000 5.177231 5.600947 11.410664 12.675112 1.221128 1.219853 0.000000 4.691994 2.355069 4.098305 4.841431 8.439632 8.575412 7.875087 0.000000 4.244615 1.468302 4.991022 6.146690 7.013563 7.333636 6.535475 1.503762 0.000000 6.091960 3.675976 2.697479 3.658327 9.485866 9.811748 9.031494 1.400830 2.496121 0.000000 6.858234 4.768244 2.354216 2.427309 10.799169 10.994682 10.281159 2.419345 3.786017 1.400828 0.000000 4.117794 2.619840 4.955626 5.099775 8.897583 8.689936 8.165431 1.403120 2.535516 2.430102 2.793908 0.000000 2.702761 1.357256 7.421412 8.474073 4.931473 4.941155 4.251411 3.641711 2.430575 4.877060 6.059432 3.966159 0.000000 6.483568 4.909802 3.649592 2.908957 11.165179 11.088665 10.509717 2.803275 4.306818 2.436076 1.404143 2.422951 6.264824 0.000000 5.193365 4.015697 4.774120 4.303028 10.287039 10.009388 9.531341 2.425714 3.813946 2.805872 2.420334 1.397573 5.357003 1.396607 0.000000 1.708048 2.317853 8.628794 9.464877 4.709800 4.114270 3.749095 4.650746 3.687242 5.992873 7.038884 4.589537 1.422830 7.003407 5.895498 0.000000 4.013044 2.465392 7.652037 9.021153 4.122772 4.729529 3.765481 4.359880 2.899432 5.363111 6.683973 5.020456 1.404038 7.137285 6.413170 2.455480 0.000000 3.992260 4.130098 10.006984 11.217397 2.304865 2.307106 1.471543 6.407462 5.088461 7.582257 8.817177 6.703878 2.779880 9.039508 8.076590 2.406010 2.423740 0.000000 2.692873 3.605931 9.847763 10.796231 3.573616 2.731106 2.486059 5.960751 4.859012 7.264076 8.369135 5.971794 2.434197 8.381642 7.280132 1.384975 2.834240 1.410548 0.000000 4.513565 3.697891 9.008282 10.413869 2.730103 3.571710 2.485053 5.737347 4.290363 6.756121 8.076012 6.309403 2.411663 8.496629 7.706968 2.805959 1.393461 1.404303 2.452984 0.000000 8.333713 6.141421 1.381666 1.209426 11.980343 12.322225 11.546956 3.791774 5.011710 2.516111 1.484206 4.277628 7.382891 2.476760 3.763638 8.442254 7.860700 10.098302 9.745982 9.250795 0.000000 10.240783 7.740869 1.453484 2.664929 12.934215 13.627305 12.707753 5.549502 6.382122 4.149003 3.704207 6.390561 8.806569 4.875601 6.106785 10.045894 8.942458 11.330728 11.239326 10.269648 2.407346 0.000000 4.764772 2.096249 5.050994 6.401695 6.871992 7.372330 6.501496 2.176167 1.106276 2.840133 4.161002 3.267056 2.711762 4.827116 4.463423 4.021485 2.848107 5.109693 5.057446 4.183608 5.242330 6.368214 0.000000 4.762050 2.096246 5.074342 6.415062 6.872975 7.371736 6.501658 2.175601 1.106341 2.854607 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5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74382 1.22404 0.97455 1.00939 1.09282 0.91817 1.79933 1.79676 1.79271 0.22685 0.22758 0.22779 0.88809 0.85005 0.80002 0.83897 0.81530 0.72462 1.13228 0.85934 0.94446 0.89770 1.00632 1.23025 1.21578 0.19031 0.40172 0.38893 1.13233 0.85935 0.94633 0.88219 1.18053 1.14564 1.11798 0.38300 0.33963 0.30393 1.13244 0.85922 0.97239 0.83761 1.09377 1.14347 1.17550 0.20260 0.39866 0.40065 1.13259 0.85894 0.98151 0.90592 1.29559 1.04534 1.01057 0.38633 0.30644 0.26546 1.13259 0.85894 0.98170 0.90567 1.26790 1.02874 1.05498 0.36905 0.29606 0.29102 1.15948 0.83052 0.90069 0.55598 1.03238 0.97902 0.97613 0.18959 0.19314 0.14967 1.17433 0.81389 0.75387 0.40041 0.89756 0.84911 0.86749 -0.15794 0.03386 -0.02768 1.17437 0.81402 0.74525 0.68640 0.83488 0.89308 0.87987 0.08811 0.15026 0.14082 1.17433 0.81390 0.74707 0.59086 0.91987 0.84210 0.87258 0.07517 0.21990 0.22890 1.17430 0.81387 0.75514 0.43118 0.90671 0.85141 0.87338 -0.13686 0.08271 0.01461 1.17437 0.81395 0.75357 0.57828 0.95530 0.82053 0.84456 0.10457 0.18779 0.15521 1.17439 0.81391 0.78103 0.22070 0.78694 0.87355 0.89927 -0.05229 0.00478 -0.05235 1.17437 0.81399 0.75430 0.56438 0.95959 0.81583 0.84417 0.16292 0.14640 0.13033 1.17438 0.81408 0.75533 0.51369 0.92077 0.83670 0.86666 -0.06362 0.19769 0.19193 1.17427 0.81390 0.73909 0.70245 0.93445 0.85415 0.83960 0.08403 0.14578 0.08329 1.17426 0.81414 0.74718 0.51744 0.92996 0.85804 0.87422 0.00070 0.20999 0.16431 1.17432 0.81400 0.76492 0.35690 0.78430 0.90107 0.91448 -0.03790 0.02196 -0.06673 1.17434 0.81401 0.75203 0.54407 0.92125 0.83994 0.86957 0.10001 0.17921 0.16426 1.17436 0.81400 0.75169 0.57838 0.92863 0.82648 0.86785 0.11708 0.17028 0.16089 1.17452 0.81378 0.80398 0.21356 0.91514 0.78664 0.79028 0.09515 0.13223 0.12163 1.17434 0.81430 0.75399 0.66161 0.84116 0.90213 0.90351 0.11476 0.16574 0.16897 0.51192 0.25094 0.51183 0.25077 0.51185 0.21146 0.50894 0.19964 0.51126 0.21728 0.51712 0.24281 0.51649 0.21353 0.50057 0.19468 0.50466 0.21072 0.51344 0.24508 0.51548 0.25507 0.51314 0.24481 -3.8333 2.1589 2.1439 4.8940 -190.1872 -127.9578 -125.6006 1.1505 -6.0611 7.3893 -42.2720 19.9574 22.3146 1.1505 -6.0611 7.3893 -361.4491 156.7191 91.2540 -57.1087 114.5898 58.9674 -59.8473 51.8030 35.1402 -38.9194 -17708.6337 -1350.1601 -1277.7285 1275.7211 115.6641 1047.9849 -519.9752 443.7721 -502.3489 -2365.5278 -2320.8991 -393.4363 -37.8721 125.6977 339.2502 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 0 0 0 0 0 309.6171999999998 AuxInfo=1/0/N:22,15,12,14,20,17,10,19,9,8,11,18,16,13,21,1,7,4,5,6,3,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:34ClOOO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s5s6;;s2s8;s8;s10;s8;s2;s11;s12s14;s1s13;s13;s7;s16s18;s17s18;s3s4s11;s3;s9;s9;s10;s12;s14;s15;s17;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.941185 0.000000 9.138155 6.443504 0.000000 9.586218 7.321018 2.329796 0.000000 6.414770 6.398270 11.702772 13.236861 0.000000 5.327816 6.357703 12.420855 13.627678 2.283697 0.000000 5.262208 5.669132 11.439760 12.788613 1.292941 1.292393 0.000000 4.957218 2.427671 4.182121 4.894094 8.559981 8.752760 7.977726 0.000000 4.402492 1.473323 5.078113 6.217781 7.081403 7.433525 6.571454 1.519206 0.000000 6.370018 3.745648 2.768869 3.708982 9.536441 9.949477 9.082935 1.413264 2.518382 0.000000 7.210313 4.878372 2.399775 2.443466 10.900547 11.199436 10.391527 2.452866 3.828938 1.415771 0.000000 4.467544 2.742055 5.039236 5.130267 9.140029 8.983382 8.385412 1.415571 2.567210 2.446007 2.827239 0.000000 2.795105 1.382252 7.530130 8.604242 5.028407 5.026347 4.290043 3.727401 2.457321 4.946524 6.173230 4.118908 0.000000 6.882321 5.043746 3.703808 2.895805 11.362278 11.380374 10.707939 2.836703 4.355442 2.454856 1.418922 2.450805 6.418278 0.000000 5.600891 4.156287 4.843323 4.302765 10.554384 10.350088 9.786825 2.451065 3.858861 2.822696 2.443693 1.414886 5.530984 1.408253 0.000000 1.808924 2.387565 8.807100 9.688459 4.789015 4.162958 3.761787 4.805007 3.745202 6.132096 7.245447 4.844315 1.425896 7.271774 6.192941 0.000000 4.113942 2.484110 7.662365 9.070284 4.180729 4.802583 3.777583 4.397839 2.903312 5.363474 6.720083 5.131462 1.421187 7.223017 6.534810 2.450209 0.000000 4.087997 4.193059 10.058117 11.338959 2.374379 2.375546 1.476513 6.508673 5.122372 7.639515 8.931518 6.913986 2.813535 9.231493 8.318459 2.415264 2.427428 0.000000 2.777200 3.685123 9.992712 11.005341 3.648173 2.766447 2.488612 6.111279 4.918372 7.388205 8.563238 6.234187 2.462595 8.651383 7.589392 1.397368 2.839244 1.414925 0.000000 4.630710 3.748624 8.997091 10.466703 2.775626 3.649856 2.492955 5.797417 4.308573 6.763000 8.124960 6.464900 2.454717 8.615025 7.877176 2.821825 1.405727 1.410027 2.468231 0.000000 8.686325 6.248632 1.400601 1.255334 12.025284 12.491834 11.615169 3.832833 5.059825 2.542359 1.491836 4.318579 7.484884 2.496372 3.793470 8.633766 7.872874 10.178005 9.916505 9.261729 0.000000 10.618494 7.902404 1.481399 2.723053 12.940180 13.777859 12.755357 5.663221 6.511425 4.250042 3.760307 6.492218 8.949992 4.927744 6.180032 10.252623 8.988941 11.405623 11.409638 10.285310 2.435079 0.000000 4.931839 2.115473 5.084992 6.437021 6.920934 7.467748 6.527496 2.175685 1.109468 2.824512 4.167042 3.298521 2.746273 4.852161 4.499530 4.079844 2.847094 5.135508 5.113444 4.189501 5.245996 6.448491 0.000000 4.924981 2.114684 5.106955 6.449865 6.910575 7.454600 6.515878 2.175781 1.109578 2.837805 4.175175 3.286658 2.740380 4.850643 4.489890 4.071373 2.842432 5.125040 5.102786 4.181855 5.260594 6.473671 1.801997 0.000000 6.981532 4.154368 2.387947 4.000601 9.370157 10.033142 9.062241 2.190601 2.729904 1.095467 2.165760 3.447432 5.162292 3.438067 3.917924 6.475012 5.285270 7.672047 7.622512 6.637486 2.746375 3.787740 2.765252 2.790716 0.000000 3.439651 2.336959 6.102952 6.204564 8.603563 8.219675 7.739440 2.170809 2.775286 3.432419 3.920439 1.093238 3.606195 3.444136 2.185968 4.057547 4.820593 6.293926 5.453321 6.049337 5.411814 7.565590 3.548152 3.530133 4.348231 0.000000 7.790426 6.111891 4.045946 2.558081 12.450917 12.426922 11.780499 3.931185 5.449618 3.437646 2.169197 3.452489 7.490868 1.094724 2.190714 8.296472 8.316753 10.304132 9.684555 9.707341 2.671405 5.031285 5.922053 5.920558 4.325965 4.363530 0.000000 5.658114 4.772300 5.822750 4.969613 11.112851 10.697534 10.252057 3.440463 4.739540 3.917636 3.437483 2.175101 6.098499 2.172687 1.094955 6.546289 7.233960 8.808441 7.934771 8.519382 4.667802 7.095010 5.409203 5.395495 5.012878 2.514518 2.528882 0.000000 4.980608 2.766227 6.873683 8.468918 4.829798 5.766841 4.651713 4.094705 2.587962 4.815681 6.220818 5.087161 2.185773 6.916721 6.431320 3.446226 1.092695 3.415882 3.931921 2.161125 7.237175 8.134579 2.342424 2.344504 4.546698 5.010316 8.006439 7.255431 0.000000 2.934718 4.567136 10.965595 11.863708 3.975957 2.426573 2.692140 6.984733 5.889536 8.309456 9.421650 6.946485 3.461443 9.392893 8.244306 2.180358 3.931632 2.176150 1.092625 3.450408 10.814118 12.399782 6.123234 6.111625 8.613692 6.065693 10.391134 8.469492 5.024248 0.000000 5.723068 4.660815 9.334360 10.979634 2.432608 3.975142 2.692439 6.502646 4.984744 7.319887 8.718503 7.312314 3.454173 9.339303 8.710606 3.914144 2.185485 2.166465 3.447752 1.092703 9.746383 10.536426 4.736460 4.730299 7.042175 6.992581 10.433812 9.419216 2.510835 4.335999 0.000000 11.057139 8.412192 2.130974 2.717750 13.556182 14.348815 13.346514 6.137853 7.061821 4.749703 4.109760 6.862945 9.495022 5.136693 6.434177 10.767660 9.586144 11.986103 11.948071 10.892315 2.732699 1.102971 6.913574 7.169620 4.394551 7.940223 5.105048 7.283619 8.757831 12.920258 11.166431 0.000000 10.916405 8.088278 2.058144 3.790000 12.668909 13.677195 12.592867 6.021837 6.640336 4.640850 4.457498 7.023120 9.011203 5.744793 6.900574 10.371296 8.875924 11.303094 11.443377 10.101921 3.316311 1.098949 6.472072 6.496169 3.940775 8.059171 5.978333 7.878352 7.941300 12.471820 10.240986 1.816414 0.000000 11.073669 8.427701 2.131612 2.692530 13.575683 14.367856 13.365719 6.144124 7.073799 4.755080 4.104320 6.863725 9.512221 5.125504 6.427470 10.785301 9.604160 12.004942 11.966479 10.911034 2.720443 1.102891 7.155589 6.952347 4.406562 7.942706 5.086676 7.274161 8.775756 12.938679 11.185458 1.796555 1.816938 0.000000 0.6148635 0.0836395 0.0736957 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12880 NPrTT= 66200 LenC2= 9921 LenP2D= 31191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.46D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1467.82935235619 -1467.80491987534 0.024432480850 -1468.17780814138 -0.372888266041 -1468.08868527409 0.089122867295 -1468.24915700539 -0.160471731304 -1468.26572521683 -0.016568211438 -1468.27690232102 -0.011177104188 -1468.28069118150 -0.003788860483 -1468.28087724245 -0.000186060953 -1468.28088408607 -0.000006843617 -1468.28088597099 -0.000001884926 -1468.28078311206 0.000102858935 -1468.28078758176 -0.000004469699 -1468.28078613311 0.000001448644 -1468.28078766743 -0.000001534313 -1468.28078777435 -0.000000106927 -1468.28078777655 -0.000000002201 -1468.28078777666 -0.000000000105 -1468.28078777666 -0.000000000001 -1468.28078777670 -0.000000000043 -1468.28078778 20 1.463799110246e+03 -6.958527688958e+03 2.271802835755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212154 IEndB= 212154 NGot= 402653184 MDV= 402521427 LenX= 402521427 LenY= 402457482 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50815516e+00 8.49375298e-01 8.43471413e-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 30 31 32 33 34 17 8 8 8 8 8 7 6 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 1 -0.021478652 -0.026603425 -0.034413712 -0.011234372 0.004630097 0.004290266 0.018105104 0.003023473 0.005974945 -0.064833782 -0.012869091 -0.023299298 0.040212637 0.054233054 0.069801088 0.046840107 -0.058044420 -0.064011289 -0.070466590 0.003304466 -0.004380145 0.001061289 0.005285112 0.006311663 0.004414123 -0.006030205 -0.006741264 0.003832404 0.003022513 0.004023877 -0.010164857 0.001988188 0.001103340 0.010857164 -0.006879028 -0.006554184 0.005894873 -0.006465118 -0.007071310 -0.009219909 -0.003419104 -0.005123343 -0.004598713 -0.005555386 -0.006989984 0.018495320 0.021500731 0.027982896 -0.003023297 0.001480353 0.001369330 -0.013176659 0.000489601 -0.000937469 0.014126970 -0.004215776 -0.003337288 0.013212643 0.005923116 0.008697824 0.053392682 0.005910202 0.013692355 0.003050505 0.002900253 0.004045129 -0.001193579 0.001979232 0.003515674 -0.000896983 0.003172331 0.002514865 -0.000593440 0.000531321 0.000537733 -0.002170147 0.001741734 0.001609348 -0.001082752 0.000953082 0.000945154 -0.000257292 -0.001902876 -0.002245666 -0.002556826 0.001903304 0.001954061 -0.001239618 0.002370929 0.002631062 -0.000340416 -0.002083602 -0.002578197 -0.005262734 0.004120760 -0.000653491 -0.003993188 0.004170952 0.004271363 -0.005712013 -0.000566775 0.003064668 0.070466590 0.019402940 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1468.30694034676 -1468.30696090320 -0.000020556447 -1468.30695829082 0.000002612387 -1468.30696143734 -0.000003146521 -1468.30696149697 -0.000000059636 -1468.30696151838 -0.000000021407 -1468.30696152217 -0.000000003793 -1468.30696152491 -0.000000002739 -1468.30696152496 -0.000000000048 -1468.30696152498 -0.000000000021 -1468.30696152 10 1.462412764665e+03 -6.889196002259e+03 2.238028623875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212154 IEndB= 212154 NGot= 402653184 MDV= 402521427 LenX= 402521427 LenY= 402457482 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V -100.727964 -18.840282 -18.817579 -18.804723 -18.804539 -18.768439 -14.216738 -10.038560 -10.021180 -10.000069 -9.996782 -9.987612 -9.959591 -9.957813 -9.956278 -9.955137 -9.945643 -9.941899 -9.932352 -9.927784 -9.926875 -9.926511 -9.206735 -7.032958 -7.018685 -7.018016 -1.113947 -1.022264 -1.016726 -0.958567 -0.938512 -0.847214 -0.808332 -0.802257 -0.757747 -0.734593 -0.714391 -0.710747 -0.675501 -0.664738 -0.638058 -0.599450 -0.591254 -0.559458 -0.551732 -0.529169 -0.512878 -0.495390 -0.492897 -0.479279 -0.474518 -0.462891 -0.449143 -0.441225 -0.439946 -0.432907 -0.430685 -0.421993 -0.417021 -0.410032 -0.399838 -0.397058 -0.395826 -0.383736 -0.374203 -0.367487 -0.338329 -0.338231 -0.332629 -0.323645 -0.319785 -0.319390 -0.313029 -0.289537 -0.273605 -0.267558 -0.262097 -0.262033 -0.249624 -0.244806 -0.243374 -0.238652 -0.237288 -0.143089 -0.097107 -0.082108 -0.061558 -0.053732 -0.043476 -0.007427 0.017875 0.032447 0.053403 0.064387 0.065166 0.080447 0.082777 0.085988 0.099099 0.119693 0.125534 0.129606 0.134874 0.139275 0.147949 0.151072 0.158908 0.163551 0.167139 0.171996 0.177483 0.180956 0.192623 0.197188 0.206002 0.212729 0.220006 0.221820 0.230652 0.245724 0.247839 0.252690 0.254890 0.263707 0.267408 0.280901 0.284427 0.290353 0.300282 0.302446 0.306593 0.311647 0.312763 0.320902 0.328787 0.331880 0.336252 0.349092 0.353515 0.355873 0.364880 0.365112 0.374304 0.376684 0.382238 0.385714 0.387579 0.388033 0.399238 0.408999 0.409522 0.433300 0.435945 0.456275 0.462118 0.468232 0.470346 0.481151 0.496331 0.501496 0.519514 0.524532 0.524798 0.538486 0.559473 0.570212 0.584239 0.592851 0.604461 0.613755 0.624348 0.639333 0.660194 0.662773 0.670772 0.677800 0.684078 0.694955 0.700677 0.705709 0.712098 0.728737 0.757135 0.789398 0.801232 0.807226 0.822168 0.827561 0.842514 0.850347 0.858006 0.873009 0.881771 0.906356 0.913376 0.927717 0.942183 0.950358 0.970319 0.987624 1.021538 1.034896 1.036308 1.049104 1.053163 1.061626 1.080435 1.083534 1.117113 1.134849 1.174063 1.190326 1.206603 1.248404 1.266106 1.297280 1.324184 1.354488 1.366575 1.414875 1.465805 1.535318 1.651849 1.728732 1.742646 1.788237 5.854856 5.890217 5.899228 8.815191 22.212536 22.298342 22.471977 22.490289 22.497543 22.515293 22.538630 22.589154 22.591227 22.595893 22.658265 22.666843 22.700087 22.734729 22.766846 31.338697 41.442197 41.498136 41.525994 41.544728 41.551762 217.719299 137.016889 29.115367 29.116094 29.116800 29.116917 29.117093 22.046871 15.956051 15.956034 15.955072 15.957560 15.954415 15.958509 15.953506 15.954182 15.954343 15.954316 15.953579 15.953414 15.954429 15.954408 15.955495 21.398463 20.478824 20.497990 20.498439 2.492799 2.534291 2.486141 2.815353 2.817664 1.799261 1.533665 2.336948 1.869801 1.734303 1.683115 2.016162 1.840936 1.669030 1.930175 1.581004 1.610654 1.526555 2.047417 1.614814 1.706799 2.055493 1.672405 1.503285 1.675985 1.167947 1.475331 1.632934 2.152103 1.298669 1.585407 1.768493 1.464928 1.925946 1.810632 1.521051 1.157394 1.445046 1.218936 1.681574 1.422357 1.598678 1.625346 1.460242 1.753268 1.932110 2.034340 2.453936 2.367521 2.260817 2.335416 1.740839 1.296310 1.313667 2.586166 2.458266 1.861600 2.491965 1.799592 1.512349 1.454339 1.983357 2.715946 1.926580 2.305061 2.008738 2.145216 1.856543 1.981951 1.756949 1.724932 1.226452 1.564659 1.431944 1.918523 1.319397 1.768686 1.377688 2.022375 2.262244 1.685762 1.194401 1.636543 1.897209 1.765054 1.694422 2.270117 1.716076 1.542761 1.139164 1.125320 1.677167 1.754683 1.259330 1.514181 1.908080 1.713691 2.002681 1.266767 1.425738 1.401752 1.953050 1.332902 1.339249 1.733809 1.391999 1.700309 2.019077 1.770517 2.008287 1.614763 1.462333 1.748218 2.367660 1.531453 1.583486 2.319794 2.120622 1.467023 2.278148 1.534171 2.231297 2.207336 1.964375 1.883822 2.251216 2.120708 2.559366 1.509648 2.217870 1.536524 1.897239 2.211764 1.780541 2.750889 2.476390 1.960778 2.442259 2.561640 3.038482 2.370161 2.474813 2.509130 3.210796 2.113270 2.667474 2.935029 2.532017 2.151695 2.829856 2.495068 2.564725 2.707365 2.632316 2.749106 2.350327 2.549864 2.638901 2.773415 2.278832 2.743179 2.612257 2.861407 2.490200 2.723179 2.887563 2.841734 2.656573 2.799517 2.902012 2.898383 2.819399 2.867938 3.015077 3.003398 2.587356 2.730060 2.974412 2.554597 3.029634 2.699056 2.988229 3.266866 3.049151 2.745176 2.960898 2.837931 3.072568 2.809704 2.857076 3.022708 3.032493 3.799100 3.180108 2.949184 4.841319 5.054879 5.418877 5.366258 5.366777 16.516409 16.575025 16.514389 34.872564 57.408863 57.408932 57.409737 57.407258 57.391137 57.407654 57.407783 57.397036 57.401254 57.396052 57.388536 57.399163 57.398263 57.384513 57.382330 80.066685 105.852044 105.848913 105.841772 105.840342 105.838368 561.958298 1.462412764665D+03 PT3069.400S 2018-04-15T13:58:02.000+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 30 31 32 33 34 Cl O O O O O N C 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 H 0.049121 -0.267092 -0.290896 -0.216325 -0.188685 -0.186659 0.033384 0.395104 -0.407054 -0.484657 0.233559 -0.388136 0.550071 -0.366287 -0.207601 -0.371001 -0.290245 0.372684 -0.358695 -0.389659 0.153089 -0.500512 0.237142 0.237399 0.276686 0.291421 0.271459 0.240068 0.269979 0.304756 0.284610 0.241477 0.229443 0.242053 0.00000 -18.76844 -14.21674 -10.03856 -10.02118 -10.00007 -9.99678 -9.98761 -9.95959 -9.95781 -9.95628 -9.95514 -9.94564 -9.94190 -9.93235 -9.92778 -9.92687 -9.92651 -9.20673 -7.03296 -7.01869 -7.01802 -1.11395 -1.02226 -1.01673 -0.95857 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0.38803 0.39924 0.40900 0.40952 0.43330 0.43595 0.45627 0.46212 0.46823 0.47035 0.48115 0.49633 0.50150 0.51951 0.52453 0.52480 0.53849 0.55947 0.57021 0.58424 0.59285 0.60446 0.61376 0.62435 0.63933 0.66019 0.66277 0.67077 0.67780 0.68408 0.69496 0.70068 0.70571 0.71210 0.72874 0.75713 0.78940 0.80123 0.80723 0.82217 0.82756 0.84251 0.85035 0.85801 0.87301 0.88177 0.90636 0.91338 0.92772 0.94218 0.95036 0.97032 0.98762 1.02154 1.03490 1.03631 1.04910 1.05316 1.06163 1.08043 1.08353 1.11711 1.13485 1.17406 1.19033 1.20660 1.24840 1.26611 1.29728 1.32418 1.35449 1.36658 1.41488 1.46581 1.53532 1.65185 1.72873 1.74265 1.78824 5.85486 5.89022 5.89923 8.81519 22.21254 22.29834 22.47198 22.49029 22.49754 22.51529 22.53863 22.58915 22.59123 22.59589 22.65827 22.66684 22.70009 22.73473 22.76685 31.33870 41.44220 41.49814 41.52599 41.54473 41.55176 217.71930 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 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0.01987 1.17440 0.81399 0.75358 0.58631 0.94537 0.81799 0.84218 0.10564 0.19305 0.16414 1.17443 0.81396 0.77901 0.25467 0.77997 0.86792 0.89009 -0.06123 0.00702 -0.04189 1.17440 0.81400 0.75505 0.57363 0.95965 0.80859 0.83592 0.16015 0.14427 0.12650 1.17441 0.81411 0.75547 0.52400 0.91191 0.83279 0.86265 -0.05558 0.19528 0.18838 1.17440 0.81392 0.73413 0.75415 0.92298 0.82911 0.80840 0.06442 0.13230 0.07529 1.17430 0.81415 0.74797 0.53126 0.92777 0.85018 0.86468 0.01693 0.20412 0.15533 1.17436 0.81402 0.76588 0.36046 0.77731 0.89830 0.90962 -0.07015 0.02275 -0.05805 1.17436 0.81401 0.75455 0.54862 0.92132 0.83775 0.86454 0.10601 0.17721 0.16089 1.17438 0.81401 0.75318 0.58103 0.91975 0.82667 0.86803 0.11798 0.17029 0.16278 1.17461 0.81381 0.80279 0.25891 0.89689 0.77401 0.77775 0.08230 0.13504 0.12179 1.17437 0.81432 0.75187 0.67146 0.83165 0.89732 0.89902 0.11916 0.16881 0.17135 0.51071 0.25217 0.51057 0.25206 0.51117 0.21836 0.51084 0.20298 0.50985 0.21555 0.51465 0.24737 0.51438 0.21676 0.50100 0.18633 0.50538 0.20439 0.50962 0.24588 0.51309 0.25532 0.50947 0.24542 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 30 31 32 33 34 Cl O O O O O N C 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 H -0.002051 -0.258979 -0.292325 -0.248170 -0.209456 -0.207637 0.021113 0.390975 -0.404161 -0.473894 0.238986 -0.396653 0.536047 -0.352164 -0.203412 -0.309118 -0.286674 0.405497 -0.359273 -0.388092 0.162091 -0.499336 0.237116 0.237375 0.270466 0.286188 0.274595 0.237980 0.268860 0.312673 0.290225 0.244498 0.231596 0.245114 0.00000 -1.65100126e+00 8.80911527e-01 8.40100841e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1964 2.2391 2.1353 5.2137 -193.3144 -128.5415 -126.3833 0.4895 -7.3671 7.7658 -43.9013 20.8715 23.0298 0.4895 -7.3671 7.7658 -403.7536 164.4116 96.6537 -65.0789 113.5122 50.1471 -70.9699 55.6239 38.6588 -43.7672 -18485.7966 -1432.9006 -1381.8557 1263.5735 18.4520 1066.5855 -557.5928 432.8337 -539.8852 -2430.3645 -2394.4062 -416.6829 -9.9490 109.7271 334.1877 0 -1468.3069615 9.539E-9 3.955E-5 -32.6395437,15.5174566,17.1220871,0.3639414,-5.4772655,5.7736866 C01 [X(C15H12Cl1N1O5)] -1.6510013 0.8809115 0.8401008 @ -0.000006077 0.000001585 -0.000006725 0.000140807 -0.000003277 0.000014953 0.000036170 -0.000060414 -0.000036428 -0.000027404 -0.000025892 -0.000036036 0.000001894 0.000033668 0.000040008 0.000030831 -0.000045942 -0.000055625 -0.000050323 0.000000099 0.000011146 0.000006610 -0.000005889 -0.000010183 -0.000036845 0.000047364 0.000031199 0.000013913 -0.000000755 0.000007403 0.000051520 -0.000035847 -0.000039008 0.000021466 -0.000002402 -0.000005226 -0.000196183 -0.000008645 -0.000014034 -0.000031823 0.000026017 0.000022185 0.000009526 -0.000019323 -0.000026579 0.000076461 -0.000072482 -0.000070274 0.000050597 0.000013302 0.000020991 0.000107852 0.000004323 0.000014678 -0.000064719 0.000057888 0.000055142 -0.000057882 -0.000012090 -0.000026660 -0.000041653 0.000088137 0.000084398 0.000008044 0.000021189 0.000004726 -0.000013436 -0.000002103 -0.000001526 0.000009768 -0.000006826 -0.000012320 -0.000000175 0.000002658 0.000005488 0.000002279 0.000000550 -0.000001165 0.000002067 -0.000003724 -0.000007770 -0.000002452 -0.000000736 -0.000006792 -0.000001875 -0.000000617 0.000009910 0.000002683 -0.000008563 -0.000012121 0.000003779 0.000002728 0.000009806 -0.000014964 0.000008321 0.000001530 -0.000019835 0.000012842 0.000016234 -0.000010621 -0.000005140 0.000018674 309.6171999999998 AuxInfo=1/0/N:22,15,12,14,20,17,10,19,9,8,11,18,16,13,21,1,7,4,5,6,3,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:34ClOOO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s5s6;;s2s8;s8;s10;s8;s2;s11;s12s14;s1s13;s13;s7;s16s18;s17s18;s3s4s11;s3;s9;s9;s10;s12;s14;s15;s17;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000287271 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H12ClNO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.6171999999998 0 1 AuxInfo=1/0/N:22,15,12,14,20,17,10,19,9,8,11,18,16,13,21,1,7,4,5,6,3,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:34ClOOO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s5s6;;s2s8;s8;s10;s8;s2;s11;s12s14;s1s13;s13;s7;s16s18;s17s18;s3s4s11;s3;s9;s9;s10;s12;s14;s15;s17;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12383.inp" -scrdir="/scratch/" chk=000287271-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 000287271 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 16 16 16 16 16 14 12 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 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 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 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 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| 0.000529 0.000074 0.046542 0.014729 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.711213e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1720.4476494227 252 588 252 83 83 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 34 34 34 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 0 0 0 0 0 309.6171999999998 AuxInfo=1/0/N:22,15,12,14,20,17,10,19,9,8,11,18,16,13,21,1,7,4,5,6,3,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:34ClOOO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s5s6;;s2s8;s8;s10;s8;s2;s11;s12s14;s1s13;s13;s7;s16s18;s17s18;s3s4s11;s3;s9;s9;s10;s12;s14;s15;s17;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.941186 0.000000 9.138155 6.443504 0.000000 9.586217 7.321018 2.329796 0.000000 6.414770 6.398269 11.702772 13.236860 0.000000 5.327816 6.357703 12.420855 13.627677 2.283697 0.000000 5.262208 5.669132 11.439760 12.788613 1.292940 1.292393 0.000000 4.957218 2.427671 4.182121 4.894094 8.559981 8.752760 7.977726 0.000000 4.402492 1.473323 5.078113 6.217780 7.081403 7.433525 6.571455 1.519205 0.000000 6.370019 3.745648 2.768869 3.708982 9.536441 9.949477 9.082936 1.413265 2.518382 0.000000 7.210313 4.878372 2.399775 2.443466 10.900547 11.199436 10.391527 2.452866 3.828938 1.415771 0.000000 4.467544 2.742056 5.039237 5.130266 9.140028 8.983382 8.385412 1.415571 2.567210 2.446007 2.827239 0.000000 2.795106 1.382252 7.530131 8.604242 5.028406 5.026347 4.290043 3.727401 2.457322 4.946525 6.173230 4.118908 0.000000 6.882320 5.043746 3.703808 2.895804 11.362277 11.380374 10.707939 2.836703 4.355442 2.454856 1.418922 2.450805 6.418279 0.000000 5.600891 4.156287 4.843323 4.302765 10.554383 10.350087 9.786825 2.451065 3.858860 2.822695 2.443693 1.414886 5.530984 1.408254 0.000000 1.808925 2.387564 8.807100 9.688458 4.789015 4.162959 3.761788 4.805006 3.745202 6.132096 7.245447 4.844315 1.425896 7.271774 6.192940 0.000000 4.113942 2.484110 7.662365 9.070284 4.180729 4.802583 3.777583 4.397840 2.903312 5.363475 6.720083 5.131462 1.421187 7.223017 6.534810 2.450209 0.000000 4.087998 4.193059 10.058118 11.338959 2.374379 2.375546 1.476512 6.508674 5.122372 7.639515 8.931519 6.913987 2.813535 9.231493 8.318459 2.415265 2.427428 0.000000 2.777201 3.685124 9.992712 11.005341 3.648172 2.766446 2.488612 6.111279 4.918373 7.388205 8.563238 6.234188 2.462596 8.651383 7.589392 1.397369 2.839243 1.414924 0.000000 4.630711 3.748625 8.997091 10.466703 2.775625 3.649856 2.492955 5.797418 4.308574 6.763001 8.124961 6.464901 2.454717 8.615025 7.877176 2.821826 1.405727 1.410027 2.468231 0.000000 8.686325 6.248632 1.400601 1.255334 12.025283 12.491834 11.615168 3.832832 5.059824 2.542358 1.491836 4.318579 7.484884 2.496372 3.793470 8.633765 7.872874 10.178005 9.916505 9.261729 0.000000 10.618494 7.902404 1.481398 2.723053 12.940180 13.777859 12.755357 5.663221 6.511424 4.250042 3.760307 6.492218 8.949992 4.927744 6.180032 10.252623 8.988941 11.405623 11.409639 10.285310 2.435079 0.000000 4.931839 2.115473 5.084993 6.437020 6.920933 7.467748 6.527496 2.175685 1.109467 2.824513 4.167042 3.298521 2.746273 4.852161 4.499530 4.079843 2.847094 5.135508 5.113444 4.189501 5.245995 6.448491 0.000000 4.924982 2.114685 5.106954 6.449865 6.910575 7.454600 6.515878 2.175782 1.109579 2.837805 4.175175 3.286659 2.740380 4.850643 4.489890 4.071373 2.842433 5.125041 5.102786 4.181856 5.260593 6.473671 1.801997 0.000000 6.981532 4.154368 2.387947 4.000601 9.370157 10.033142 9.062241 2.190601 2.729904 1.095467 2.165760 3.447433 5.162292 3.438067 3.917924 6.475012 5.285270 7.672048 7.622513 6.637487 2.746375 3.787740 2.765252 2.790716 0.000000 3.439650 2.336959 6.102953 6.204564 8.603562 8.219675 7.739440 2.170809 2.775285 3.432419 3.920439 1.093237 3.606195 3.444136 2.185967 4.057546 4.820592 6.293927 5.453322 6.049337 5.411813 7.565590 3.548152 3.530133 4.348231 0.000000 7.790425 6.111891 4.045947 2.558081 12.450916 12.426922 11.780499 3.931185 5.449617 3.437645 2.169197 3.452488 7.490868 1.094724 2.190714 8.296472 8.316753 10.304132 9.684556 9.707341 2.671405 5.031285 5.922053 5.920558 4.325965 4.363530 0.000000 5.658113 4.772300 5.822751 4.969613 11.112850 10.697534 10.252056 3.440462 4.739540 3.917636 3.437484 2.175101 6.098499 2.172687 1.094955 6.546288 7.233960 8.808441 7.934771 8.519383 4.667803 7.095010 5.409203 5.395495 5.012878 2.514518 2.528882 0.000000 4.980608 2.766227 6.873684 8.468918 4.829797 5.766841 4.651712 4.094706 2.587963 4.815682 6.220818 5.087162 2.185773 6.916721 6.431321 3.446226 1.092695 3.415882 3.931920 2.161125 7.237175 8.134579 2.342424 2.344504 4.546699 5.010316 8.006439 7.255431 0.000000 2.934718 4.567137 10.965596 11.863708 3.975958 2.426573 2.692140 6.984733 5.889537 8.309457 9.421650 6.946486 3.461443 9.392893 8.244306 2.180358 3.931632 2.176151 1.092626 3.450408 10.814118 12.399782 6.123234 6.111626 8.613693 6.065693 10.391134 8.469492 5.024249 0.000000 5.723068 4.660815 9.334360 10.979634 2.432608 3.975142 2.692439 6.502646 4.984744 7.319887 8.718502 7.312314 3.454173 9.339303 8.710605 3.914144 2.185485 2.166465 3.447751 1.092702 9.746382 10.536426 4.736460 4.730300 7.042175 6.992581 10.433811 9.419216 2.510834 4.336000 0.000000 11.057139 8.412192 2.130974 2.717749 13.556181 14.348815 13.346514 6.137853 7.061821 4.749702 4.109760 6.862945 9.495022 5.136693 6.434176 10.767659 9.586144 11.986103 11.948071 10.892316 2.732699 1.102971 6.913574 7.169620 4.394551 7.940223 5.105047 7.283619 8.757831 12.920259 11.166431 0.000000 10.916404 8.088278 2.058144 3.790000 12.668908 13.677195 12.592866 6.021837 6.640335 4.640850 4.457498 7.023120 9.011203 5.744793 6.900574 10.371296 8.875924 11.303094 11.443376 10.101921 3.316311 1.098950 6.472072 6.496168 3.940774 8.059170 5.978333 7.878353 7.941300 12.471820 10.240985 1.816415 0.000000 11.073668 8.427701 2.131612 2.692530 13.575683 14.367856 13.365719 6.144124 7.073798 4.755079 4.104320 6.863725 9.512221 5.125503 6.427470 10.785300 9.604160 12.004942 11.966479 10.911034 2.720443 1.102890 7.155589 6.952347 4.406561 7.942706 5.086676 7.274161 8.775756 12.938679 11.185457 1.796556 1.816939 0.000000 C15H12ClNO5 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 0 0 0 0 0 309.6171999999998 AuxInfo=1/0/N:22,15,12,14,20,17,10,19,9,8,11,18,16,13,21,1,7,4,5,6,3,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:34ClOOO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s5s6;;s2s8;s8;s10;s8;s2;s11;s12s14;s1s13;s13;s7;s16s18;s17s18;s3s4s11;s3;s9;s9;s10;s12;s14;s15;s17;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6148634 0.0836395 0.0736957 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= 12880 NPrTT= 66200 LenC2= 9921 LenP2D= 31191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.46D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 236 236 236 236 236 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1467.84609035150 -1467.17191171055 0.674178640952 -1465.40391196342 1.767999747133 -1468.07759716568 -2.673685202258 -1468.22971511413 -0.152117948457 -1468.14224578815 0.087469325984 -1468.22379251359 -0.081546725445 -1468.30495779970 -0.081165286108 -1468.30608057864 -0.001122778940 -1468.30686545479 -0.000784876150 -1468.30687795272 -0.000012497924 -1468.30701170846 -0.000133755742 -1468.30701111776 0.000000590700 -1468.30701156112 -0.000000443359 -1468.30701511171 -0.000003550595 -1468.30701680139 -0.000001689679 -1468.30701702891 -0.000000227518 -1468.30701703704 -0.000000008131 -1468.30701703764 -0.000000000597 -1468.30701703766 -0.000000000019 -1468.30701703767 -0.000000000013 -1468.30701704 21 1.462412354337e+03 -6.889194959418e+03 2.238027938620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212566 IEndB= 212566 NGot= 402653184 MDV= 402521015 LenX= 402521015 LenY= 402457070 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 8.78D+02 1.91D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 6.89D+02 8.38D+00. 102 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.76D+00 1.75D-01. 102 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 3.50D-03 5.61D-03. 92 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 9.35D-07 1.06D-04. 27 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 6.25D-11 1.04D-06. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 8.35D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 529 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.397 -10.221 227.146 -0.372 -0.081 82.147 596.220 -28.721 530.661 -0.780 0.180 123.595 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3001S 2018-04-15T14:10:41.000+02:00 -100.72798 -18.84029 -18.81758 -18.80472 -18.80454 -18.76844 -14.21674 -10.03856 -10.02119 -10.00008 -9.99678 -9.98762 -9.95959 -9.95783 -9.95629 -9.95515 -9.94564 -9.94190 -9.93236 -9.92779 -9.92687 -9.92651 -9.20675 -7.03298 -7.01870 -7.01803 -1.11395 -1.02227 -1.01673 -0.95857 -0.93851 -0.84722 -0.80833 -0.80227 -0.75775 -0.73460 -0.71439 -0.71075 -0.67550 -0.66474 -0.63806 -0.59946 -0.59126 -0.55946 -0.55174 -0.52918 -0.51288 -0.49539 -0.49290 -0.47928 -0.47452 -0.46289 -0.44915 -0.44123 -0.43995 -0.43291 -0.43069 -0.42200 -0.41702 -0.41004 -0.39984 -0.39706 -0.39584 -0.38374 -0.37420 -0.36749 -0.33833 -0.33823 -0.33263 -0.32365 -0.31979 -0.31939 -0.31303 -0.28956 -0.27361 -0.26756 -0.26210 -0.26204 -0.24963 -0.24481 -0.24337 -0.23865 -0.23729 -0.14309 -0.09711 -0.08211 -0.06156 -0.05374 -0.04348 -0.00743 0.01787 0.03245 0.05339 0.06438 0.06516 0.08045 0.08277 0.08599 0.09909 0.11968 0.12552 0.12960 0.13486 0.13927 0.14794 0.15105 0.15890 0.16356 0.16714 0.17198 0.17747 0.18096 0.19262 0.19718 0.20600 0.21271 0.21996 0.22180 0.23065 0.24561 0.24784 0.25268 0.25488 0.26370 0.26741 0.28085 0.28441 0.29035 0.30028 0.30243 0.30659 0.31164 0.31277 0.32090 0.32879 0.33185 0.33624 0.34906 0.35338 0.35587 0.36483 0.36501 0.37430 0.37668 0.38223 0.38571 0.38758 0.38802 0.39923 0.40902 0.40952 0.43329 0.43593 0.45627 0.46211 0.46822 0.47031 0.48116 0.49632 0.50149 0.51952 0.52454 0.52480 0.53848 0.55948 0.57021 0.58423 0.59286 0.60446 0.61375 0.62435 0.63929 0.66020 0.66279 0.67076 0.67781 0.68404 0.69495 0.70069 0.70568 0.71212 0.72873 0.75715 0.78941 0.80122 0.80722 0.82215 0.82755 0.84252 0.85035 0.85801 0.87299 0.88176 0.90633 0.91338 0.92772 0.94221 0.95038 0.97030 0.98764 1.02152 1.03490 1.03634 1.04911 1.05315 1.06158 1.08042 1.08351 1.11708 1.13481 1.17408 1.19031 1.20660 1.24839 1.26607 1.29727 1.32417 1.35449 1.36657 1.41487 1.46579 1.53532 1.65185 1.72875 1.74266 1.78825 5.85483 5.89020 5.89917 8.81517 22.21252 22.29834 22.47198 22.49028 22.49754 22.51529 22.53862 22.58915 22.59122 22.59589 22.65826 22.66683 22.70008 22.73472 22.76684 31.33869 41.44220 41.49814 41.52599 41.54473 41.55176 217.71928 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 30 31 32 33 34 Cl O O O O O N C 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 H -0.002006 -0.258947 -0.292333 -0.248170 -0.209442 -0.207637 0.021121 0.390985 -0.404152 -0.473872 0.239107 -0.396811 0.535904 -0.352242 -0.203394 -0.308991 -0.286724 0.405509 -0.359471 -0.387967 0.162072 -0.499288 0.237120 0.237385 0.270465 0.286224 0.274596 0.237984 0.268858 0.312732 0.290215 0.244489 0.231577 0.245102 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 20 21 22 Cl O O O O O N C C C C C C C C C C C C C C C -0.002006 -0.258947 -0.292333 -0.248170 -0.209442 -0.207637 0.021121 0.390985 0.070353 -0.203407 0.239107 -0.110587 0.535904 -0.077645 0.034590 -0.308991 -0.017866 0.405509 -0.046740 -0.097753 0.162072 0.221881 0.00000 -1.85273582e+00 -8.80376639e-01 -1.27058053e-03 3.32397088e+02 -1.02214523e+01 2.27145874e+02 -3.71948771e-01 -8.11437689e-02 8.21468382e+01 -6.2341 -0.0029 -0.0022 -0.0020 3.6357 4.5902 9.1629 21.9557 38.1027 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.3969 21.7754 38.0842 50.0884 60.4088 86.3560 90.8416 101.3949 117.2237 125.9327 143.9477 168.7295 180.0504 199.8728 204.3502 224.1556 290.2979 321.2471 323.6532 343.5545 363.1994 395.5717 423.2188 447.1727 473.2347 493.7625 504.1858 534.2094 552.3034 586.1424 639.0642 658.9221 684.0489 687.0301 697.4931 723.1958 730.2201 747.2866 781.3183 820.6358 827.5356 851.9218 864.2482 917.6356 922.0554 937.0023 962.4381 971.6619 989.7870 991.4157 1009.0242 1024.5184 1033.2875 1064.3770 1102.4671 1103.8587 1115.9920 1143.4513 1149.0181 1182.2696 1191.0583 1210.7163 1217.3099 1247.6505 1259.1341 1278.1422 1302.8643 1346.2626 1358.0675 1396.7428 1398.4896 1417.4907 1424.0047 1435.6702 1451.9935 1459.7624 1464.0436 1478.3137 1482.2043 1579.2979 1597.1148 1603.5931 1612.6215 1632.7713 2952.7208 3005.6136 3010.3511 3107.5694 3144.3003 3147.6643 3149.1868 3165.5556 3171.1798 3179.9855 3187.9050 3191.0169 6.2685 7.2081 7.6510 5.2216 11.0156 3.6437 1.2994 6.4189 3.0154 5.8731 10.5158 5.4537 9.8174 4.0298 6.1270 3.1093 5.0759 7.6838 7.9626 7.8188 8.2608 9.4024 2.9916 3.3206 7.8515 4.1193 7.0243 4.6029 5.1947 6.2355 7.6278 6.7517 4.1398 5.0848 9.5535 2.5597 4.3659 6.2954 7.3447 1.5329 1.5128 8.0288 5.4579 1.3514 1.4108 5.9294 1.3949 1.3487 6.2580 6.9464 1.3963 1.6645 2.6574 3.3687 1.6065 3.5839 1.2630 1.2661 1.4803 1.1099 1.9016 6.2273 1.0605 2.5819 1.9752 3.7978 1.3755 1.7679 5.6381 8.6707 5.4282 4.8842 1.3478 2.3122 1.0492 1.3636 1.0523 2.5402 1.9661 7.9746 6.5275 7.3062 6.9830 8.5277 1.0552 1.0296 1.1062 1.1045 1.0876 1.0919 1.1047 1.0941 1.0882 1.0971 1.0930 1.0964 0.0002 0.0020 0.0065 0.0077 0.0237 0.0160 0.0063 0.0389 0.0244 0.0549 0.1284 0.0915 0.1875 0.0949 0.1507 0.0920 0.2520 0.4672 0.4914 0.5437 0.6420 0.8668 0.3157 0.3912 1.0360 0.5917 1.0520 0.7739 0.9336 1.2622 1.8354 1.7272 1.1413 1.4141 2.7384 0.7888 1.3716 2.0713 2.6417 0.6082 0.6104 3.4332 2.4019 0.6705 0.7067 3.0672 0.7613 0.7503 3.6122 4.0228 0.8376 1.0294 1.6717 2.2485 1.1505 2.5730 0.9268 0.9753 1.1515 0.9140 1.5894 5.3782 0.9259 2.3679 1.8451 3.6555 1.3756 1.8879 6.1267 9.9663 6.2550 5.7821 1.6103 2.8079 1.3033 1.7120 1.3289 3.2708 2.5449 11.7189 9.8100 11.0696 10.6994 13.3948 5.4203 5.4798 5.9064 6.2845 6.3356 6.3741 6.4550 6.4598 6.4478 6.5368 6.5444 6.5778 0.3517 2.4051 0.8250 1.1756 0.0001 1.5274 0.8271 0.3957 3.4360 8.6809 2.0459 0.1918 1.9702 1.0709 1.2007 5.6686 14.0205 0.5515 3.6052 2.1079 5.4932 0.0895 1.5535 4.6451 2.6244 7.4694 0.9558 0.8156 0.8952 1.7884 13.3076 9.3642 6.0988 7.2240 61.6294 55.2344 8.7715 2.0234 2.6737 6.1704 65.9391 18.5741 14.8473 6.6021 27.2340 51.9077 1.9761 1.7120 0.8742 56.7346 0.0726 2.8077 54.9399 160.1589 12.5943 31.9498 0.0436 64.0939 59.2725 61.6927 152.9197 543.6808 1.0091 423.8547 130.4306 92.6789 4.9275 11.2790 63.0800 33.3461 49.0889 35.8307 26.2081 2.1597 14.2375 122.3032 10.8448 3.3210 57.0811 25.2654 135.8799 113.2420 56.3700 118.5294 16.1705 39.6232 19.0734 25.3419 6.2711 3.5971 13.1475 3.2502 4.8581 5.7944 6.7944 8.3107 17 8 8 8 8 8 7 6 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 1 0.00 0.00 0.21 0.00 0.00 0.01 0.00 0.00 0.16 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 -0.25 0.00 0.00 0.09 0.00 0.00 -0.10 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.25 -0.04 -0.07 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