Gaussian 09 GINC-KIMIK2075 CBGUSER 000290143 EM64L-G09RevD.01 12-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 285.64039999999983 0 1 AuxInfo=1/0/N:14,13,20,11,10,21,18,9,12,7,17,6,5,19,15,8,16,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:33ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s6;s5;s6;s8s9;s10;s11s13;s4;s2s3s4;s15;s15;s1s17;s18;s19s20;s7;s9;s10;s11;s12;s13;s14;s4;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5048.inp" -scrdir="/scratch/" chk=000290143.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 000290143 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 35 16 16 14 12 12 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 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 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 2 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 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 (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 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 15 15 17 17 18 18 19 20 20 21 19 8 16 16 15 16 29 6 7 10 9 11 8 22 12 12 23 13 24 14 25 26 14 27 28 17 18 19 30 20 31 21 21 32 33 1.7278 1.4066 1.3981 1.2055 1.4299 1.3994 1.0269 1.4216 1.4276 1.4323 1.4317 1.4312 1.3764 1.0875 1.4213 1.3724 1.0911 1.3718 1.0889 1.372 1.0895 1.0927 1.4265 1.0896 1.0887 1.4106 1.4061 1.3933 1.0882 1.3957 1.0955 1.3958 1.3992 1.0919 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 15 15 16 6 6 7 5 5 9 5 5 8 2 2 7 6 6 12 5 5 13 6 6 14 8 8 9 10 10 14 11 11 13 4 4 17 2 2 3 15 15 19 15 15 20 1 1 17 18 18 21 19 19 20 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 16 29 29 7 10 10 9 11 11 8 22 22 7 12 12 12 23 23 13 24 24 14 25 25 9 26 26 14 27 27 13 28 28 17 18 18 3 4 4 19 30 30 20 31 31 17 21 21 21 32 32 20 33 33 121.7957 124.5216 117.7701 117.7081 119.4363 119.2144 121.3492 119.4907 119.0917 121.4175 118.383 120.3888 121.2272 112.8937 123.4969 123.5262 121.0938 118.644 120.2622 120.3136 118.6385 121.0479 120.5051 118.6197 120.8752 118.0671 120.1609 121.7664 120.5355 120.8393 118.6253 120.3398 120.9521 118.7081 116.8564 122.367 120.7767 125.4431 104.8959 129.661 117.8052 121.7362 120.4586 119.3904 120.6288 119.9808 118.4336 118.8475 122.7189 121.0099 119.4073 119.5828 118.2989 120.8284 120.8727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 16 16 8 8 16 16 29 29 15 15 29 29 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 9 9 5 5 22 22 2 2 7 7 6 6 23 23 5 5 24 24 6 6 25 25 10 10 27 27 4 4 18 18 4 4 17 17 15 15 30 30 15 15 31 31 1 1 17 17 18 18 32 32 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 16 16 15 15 15 15 16 16 16 16 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 3 4 17 18 17 18 2 3 2 3 9 11 9 11 8 22 8 22 13 24 13 24 12 23 12 23 14 25 14 25 2 12 2 12 9 26 9 26 8 26 8 26 14 27 14 27 13 28 13 28 11 28 11 28 19 30 19 30 20 31 20 31 1 21 1 21 21 32 21 32 20 33 20 33 19 33 19 33 157.481 -25.7374 0.8055 -179.2804 179.5718 -0.4505 -0.5934 179.3843 179.6584 -0.4325 -0.1764 179.7326 -0.046 179.8714 -179.908 0.0094 0.4879 -179.8696 -179.6532 -0.0106 -0.0055 179.975 -179.8647 0.1157 -0.2666 179.7314 179.818 -0.184 -0.0005 -179.9826 179.9152 -0.0668 176.1248 -0.6557 -3.5147 179.7049 -176.0933 4.7558 0.3497 -178.8013 0.1265 179.2631 -179.8714 -0.7349 -0.0073 179.9864 -179.9873 0.0064 -0.0123 -179.9956 179.9694 -0.014 0.0164 -179.9999 -179.9774 0.0063 179.9892 -0.0296 0.0111 179.9922 -179.9897 -0.0339 -0.0128 179.943 179.9981 -0.0004 0.0167 -179.9818 0.0038 179.9902 -179.9523 0.0341 179.9931 0.0029 -0.0083 -179.9985 0.0065 179.9967 -179.9799 0.0103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 198 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 33 33 33 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= 11935 NPrTT= 61202 LenC2= 9422 LenP2D= 30123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.39D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00349 0.00368 0.00915 0.01542 0.01692 0.01709 0.01750 0.01774 0.01899 0.01928 0.01945 0.02002 0.02013 0.02044 0.02061 0.02071 0.02074 0.02094 0.02112 0.02117 0.02130 0.02145 0.02151 0.02165 0.02183 0.02213 0.02274 0.02963 0.06676 0.09496 0.14564 0.15825 0.15947 0.15988 0.16000 0.16001 0.16003 0.16008 0.16021 0.16051 0.16053 0.16770 0.21199 0.21891 0.22119 0.22319 0.23019 0.23173 0.23699 0.23984 0.24452 0.24774 0.24958 0.25306 0.27319 0.28043 0.28538 0.33389 0.34218 0.34606 0.34712 0.34864 0.34889 0.34958 0.34980 0.35019 0.35078 0.35143 0.35796 0.36852 0.38625 0.39090 0.39660 0.40512 0.40949 0.41334 0.41641 0.41822 0.42603 0.43294 0.44527 0.45522 0.45954 0.46270 0.47415 0.47902 0.48628 0.49749 0.50075 0.51778 0.53885 0.89850 RFO step: Lambda=-8.52233391D-08. 1 2 3 0.00191500 0.00000227 0.00000000 0.00000534 0.00000528 0.00000528 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.44890 2.69873 2.68608 2.36352 2.68392 2.61759 1.93214 2.74014 2.70391 2.71209 2.70832 2.70955 2.63435 2.06887 2.70388 2.63709 2.07153 2.63888 2.07204 2.63919 2.07222 2.06073 2.70700 2.07026 2.06998 2.68608 2.68393 2.65259 2.06976 2.66555 2.06206 2.65994 2.67223 2.06942 2.06540 2.15030 2.22618 2.05347 2.00353 2.07799 2.07617 2.12902 2.07154 2.07835 2.13329 2.09595 2.10110 2.08612 1.99983 2.15535 2.12604 2.12564 2.07510 2.08244 2.10541 2.07723 2.10054 2.10709 2.07512 2.10097 2.06919 2.09998 2.11383 2.10171 2.09590 2.08557 2.09763 2.09877 2.08678 2.03949 2.14870 2.09499 2.20376 1.84540 2.23402 2.07517 2.11055 2.09747 2.07918 2.09094 2.11307 2.06489 2.08015 2.13814 2.12605 2.07908 2.07806 2.05284 2.11009 2.12025 2.72947 -0.47847 -0.03930 3.10592 3.13573 -0.00549 -0.00355 3.13842 -3.13873 0.00657 0.00061 -3.13727 -0.00365 3.14057 3.13788 -0.00110 0.00253 3.13911 -3.13899 -0.00241 0.00098 -3.14136 -3.14068 0.00016 -0.00033 -3.14078 3.13855 -0.00189 0.00060 -3.14093 -3.13827 0.00338 3.07909 0.00261 -0.05753 -3.13401 -3.07713 0.08532 -0.00654 -3.12728 0.00532 3.12589 -3.13742 -0.01686 -0.00035 3.14101 -3.14118 0.00018 0.00004 -3.14142 3.14156 0.00011 -0.00017 3.14129 -3.14153 -0.00008 -3.13998 0.00018 0.00125 3.14141 3.13981 -0.00252 -0.00140 3.13946 3.14088 -0.00043 0.00071 -3.14060 0.00073 3.14153 -3.14012 0.00068 -3.14154 0.00062 -0.00023 -3.14126 0.00008 3.14110 -3.14072 0.00030 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 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 -0.00002 -0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00003 -0.00001 -0.00001 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 0.00002 0.00002 0.00009 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00025 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00013 -0.00020 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00006 0.00001 0.00006 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00231 -0.00260 0.00009 0.00011 0.00026 0.00035 0.00020 0.00029 0.00010 0.00013 0.00016 0.00019 -0.00007 -0.00003 -0.00009 -0.00005 0.00003 0.00000 0.00005 0.00002 0.00003 0.00003 0.00001 0.00001 0.00002 0.00005 -0.00002 0.00001 0.00004 0.00002 0.00008 0.00006 -0.00028 0.00006 -0.00025 0.00009 0.00017 0.00020 -0.00011 -0.00008 0.00007 0.00004 0.00004 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00007 0.00006 -0.00002 -0.00003 -0.00009 -0.00005 0.00000 0.00003 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00019 -0.00006 0.00018 0.00005 -0.00004 -0.00007 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00004 0.00001 0.00000 0.00004 -0.00008 0.00001 0.00001 -0.00008 -0.00001 0.00007 -0.00005 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00006 0.00009 -0.00007 -0.00002 -0.00005 0.00005 0.00000 0.00007 0.00005 -0.00012 0.00003 0.00000 -0.00003 0.00006 -0.00003 -0.00003 -0.00043 -0.00041 0.00039 0.00040 0.00001 -0.00016 -0.00018 -0.00034 -0.00029 -0.00029 -0.00011 -0.00011 -0.00001 0.00001 0.00005 0.00007 0.00002 0.00007 -0.00004 0.00001 -0.00004 -0.00006 0.00002 0.00000 0.00000 0.00004 -0.00003 0.00001 -0.00005 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0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00009 -0.00003 0.00012 0.00008 -0.00007 -0.00001 -0.00006 0.00004 0.00002 0.00007 0.00004 -0.00011 0.00003 0.00000 -0.00003 0.00006 -0.00003 -0.00003 -0.00274 -0.00302 0.00048 0.00051 0.00027 0.00019 0.00002 -0.00006 -0.00019 -0.00016 0.00005 0.00008 -0.00009 -0.00002 -0.00004 0.00002 0.00006 0.00009 0.00001 0.00004 -0.00002 -0.00003 0.00003 0.00002 0.00001 0.00009 -0.00005 0.00003 -0.00001 -0.00003 0.00006 0.00004 -0.00024 0.00004 -0.00027 0.00002 0.00018 0.00011 -0.00011 -0.00018 0.00008 0.00015 0.00001 0.00007 0.00000 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00005 0.00004 -0.00007 0.00000 0.00001 0.00007 0.00005 -0.00005 -0.00003 -0.00013 0.00006 0.00003 0.00000 -0.00003 0.00001 0.00001 0.00011 0.00012 -0.00008 -0.00005 -0.00005 -0.00003 0.00003 0.00000 0.00003 0.00000 3.44873 2.69869 2.68635 2.36356 2.68388 2.61749 1.93217 2.74013 2.70393 2.71208 2.70832 2.70954 2.63430 2.06888 2.70386 2.63707 2.07152 2.63888 2.07203 2.63918 2.07221 2.06074 2.70697 2.07026 2.06998 2.68606 2.68392 2.65256 2.06979 2.66556 2.06206 2.65998 2.67216 2.06943 2.06542 2.14997 2.22617 2.05354 2.00348 2.07800 2.07619 2.12900 2.07157 2.07833 2.13329 2.09593 2.10112 2.08613 2.00003 2.15512 2.12605 2.12557 2.07513 2.08248 2.10541 2.07722 2.10056 2.10709 2.07514 2.10095 2.06924 2.09999 2.11376 2.10170 2.09593 2.08556 2.09765 2.09877 2.08677 2.03950 2.14869 2.09500 2.20366 1.84538 2.23414 2.07525 2.11048 2.09746 2.07912 2.09098 2.11308 2.06496 2.08020 2.13803 2.12608 2.07908 2.07803 2.05290 2.11006 2.12022 2.72673 -0.48149 -0.03882 3.10643 3.13600 -0.00530 -0.00353 3.13836 -3.13892 0.00642 0.00066 -3.13719 -0.00373 3.14054 3.13784 -0.00107 0.00259 3.13919 -3.13898 -0.00237 0.00096 -3.14140 -3.14066 0.00017 -0.00032 -3.14069 3.13850 -0.00187 0.00059 -3.14096 -3.13822 0.00342 3.07885 0.00265 -0.05780 -3.13400 -3.07695 0.08543 -0.00666 -3.12746 0.00541 3.12604 -3.13742 -0.01678 -0.00035 3.14098 -3.14117 0.00016 0.00002 -3.14143 3.14157 0.00012 -0.00015 3.14130 -3.14149 -0.00003 -3.14005 0.00018 0.00126 3.14148 3.13986 -0.00257 -0.00143 3.13933 3.14095 -0.00039 0.00071 -3.14063 0.00074 3.14154 -3.14000 0.00080 3.14156 0.00057 -0.00029 -3.14128 0.00011 3.14110 -3.14069 0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000012 0.008593 0.001915 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.737230e-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 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 15 15 17 17 18 18 19 20 20 21 19 8 16 16 15 16 29 6 7 10 9 11 8 22 12 12 23 13 24 14 25 26 14 27 28 17 18 19 30 20 31 21 21 32 33 1.8251 1.4281 1.4214 1.2507 1.4203 1.3852 1.0224 1.45 1.4308 1.4352 1.4332 1.4338 1.394 1.0948 1.4308 1.3955 1.0962 1.3964 1.0965 1.3966 1.0966 1.0905 1.4325 1.0955 1.0954 1.4214 1.4203 1.4037 1.0953 1.4105 1.0912 1.4076 1.4141 1.0951 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 15 15 16 6 6 7 5 5 9 5 5 8 2 2 7 6 6 12 5 5 13 6 6 14 8 8 9 10 10 14 11 11 13 4 4 17 2 2 3 15 15 19 15 15 20 1 1 17 18 18 21 19 19 20 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 16 29 29 7 10 10 9 11 11 8 22 22 7 12 12 12 23 23 13 24 24 14 25 25 9 26 26 14 27 27 13 28 28 17 18 18 3 4 4 19 30 30 20 31 31 17 21 21 21 32 32 20 33 33 123.2033 127.5508 117.655 114.7941 119.0601 118.956 121.9839 118.6906 119.0807 122.2285 120.0893 120.3841 119.526 114.582 123.4923 121.8131 121.7901 118.8947 119.3151 120.6314 119.0165 120.3521 120.7273 118.8958 120.3768 118.5556 120.32 121.1134 120.4192 120.0864 119.4943 120.1854 120.2507 119.5639 116.8543 123.1114 120.0343 126.266 105.7338 127.9998 118.8982 120.9255 120.1762 119.1283 119.8019 121.0699 118.3095 119.1839 122.5066 121.8136 119.1226 119.0639 117.6191 120.8995 121.4814 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D74 D75 D76 D77 D78 D79 16 16 8 8 16 16 29 29 15 15 29 29 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 9 9 5 5 22 22 2 2 7 7 6 6 23 23 5 5 24 24 6 6 25 25 10 10 27 27 4 4 18 18 4 4 17 17 15 15 30 30 15 15 31 31 1 1 17 17 18 18 32 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 16 16 15 15 15 15 16 16 16 16 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 3 4 17 18 17 18 2 3 2 3 9 11 9 11 8 22 8 22 13 24 13 24 12 23 12 23 14 25 14 25 2 12 2 12 9 26 9 26 8 26 8 26 14 27 14 27 13 28 13 28 11 28 11 28 19 30 19 30 20 31 20 31 1 21 1 21 21 32 21 32 20 33 20 33 19 33 19 156.387 -27.4143 -2.2519 177.9559 179.664 -0.3144 -0.2036 179.818 -179.8359 0.3767 0.0349 -179.7524 -0.209 179.9412 179.787 -0.0628 0.1448 179.8576 -179.8511 -0.1382 0.0563 -179.9869 -179.9479 0.009 -0.0192 -179.9533 179.8257 -0.1084 0.0344 -179.9618 -179.8099 0.1939 176.4191 0.1496 -3.2962 -179.5658 -176.3066 4.8882 -0.3749 -179.1801 0.305 179.1003 -179.7611 -0.9658 -0.0202 179.9667 -179.9764 0.0104 0.002 -179.9902 179.9982 0.006 -0.0096 179.9826 -179.9966 -0.0043 -179.9077 0.0103 0.0715 179.9894 179.8978 -0.1443 -0.0799 179.8779 179.9594 -0.0245 0.0408 -179.9431 0.0418 179.9962 -179.9155 0.039 180.0028 0.0355 -0.0134 -179.9807 0.0046 179.9717 -179.9498 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.64039999999983 AuxInfo=1/0/N:14,13,20,11,10,21,18,9,12,7,17,6,5,19,15,8,16,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:33ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s6;s5;s6;s8s9;s10;s11s13;s4;s2s3s4;s15;s15;s1s17;s18;s19s20;s7;s9;s10;s11;s12;s13;s14;s4;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.264985 0.000000 6.970305 2.315738 0.000000 5.103695 2.217862 2.358997 0.000000 10.835502 3.643648 5.156620 5.848898 0.000000 11.433092 4.182350 5.138815 6.338303 1.421568 0.000000 9.423644 2.319366 4.146472 4.491594 1.427626 2.460438 0.000000 8.654362 1.406633 2.846368 3.568827 2.408476 2.780705 1.376400 0.000000 10.734822 3.709689 4.100898 5.658931 2.464637 1.431694 2.827981 2.395684 0.000000 11.794759 4.811282 6.504843 6.965987 1.432284 2.461673 2.493421 3.730582 3.770218 0.000000 12.864116 5.612260 6.476732 7.767937 2.459196 1.431206 3.763897 4.211792 2.496861 2.816500 0.000000 9.368845 2.491076 2.797786 4.309069 2.840978 2.441902 2.464865 1.421303 1.372446 4.272922 3.751784 0.000000 13.128024 6.041970 7.550107 8.231228 2.432411 2.819072 3.741455 4.840803 4.250655 1.371787 2.427864 5.086860 0.000000 13.628478 6.383734 7.539329 8.588436 2.819479 2.433988 4.246992 5.038274 3.746779 2.430045 1.372010 4.875783 1.426493 0.000000 3.989568 3.605159 2.989592 1.429852 7.222290 7.621287 5.888132 4.894804 6.813833 8.366090 9.040239 5.445502 9.617884 9.923422 0.000000 6.422506 1.398115 1.205488 1.399391 4.831690 5.124928 3.602664 2.450663 4.333192 6.080984 6.539172 2.975038 7.256388 7.456896 2.504133 0.000000 2.686845 4.606351 4.377502 2.420033 8.212067 8.756777 6.818658 5.982444 8.053148 9.244490 10.186982 6.689991 10.551027 10.983122 1.410589 3.741034 0.000000 4.507920 4.322023 2.876351 2.484778 7.780493 7.955230 6.559717 5.404949 6.962297 9.028418 9.325306 5.629438 10.196664 10.332521 1.406079 2.975856 2.448796 0.000000 1.727816 5.906565 5.321860 3.689894 9.527615 10.001956 8.150402 7.250013 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74381 1.22405 0.97430 1.01002 1.08655 0.92695 1.79276 1.80235 1.79392 0.22762 0.22763 0.22756 0.80203 0.91547 0.81647 0.72854 0.96620 0.75345 1.13225 0.85942 0.94114 0.88556 0.99217 1.27311 1.20225 0.17378 0.48035 0.38708 1.13243 0.85924 0.97157 0.83383 1.29540 1.06726 1.06223 0.41213 0.38712 0.19972 1.15910 0.83118 0.81897 0.75288 0.95725 1.18537 0.98385 0.13024 0.48058 0.19036 1.17433 0.81382 0.75669 0.42233 0.92461 0.78928 0.90767 -0.09081 0.15432 -0.23591 1.17432 0.81384 0.75601 0.43144 0.92794 0.79487 0.90284 -0.07611 0.15482 -0.24571 1.17428 0.81396 0.74635 0.57557 0.92057 0.80491 0.92652 0.16179 0.24418 0.24379 1.17441 0.81397 0.77505 0.29985 0.75119 0.85198 0.94930 -0.07785 0.16189 -0.09679 1.17435 0.81395 0.75219 0.55782 0.93011 0.77611 0.92038 0.09231 0.23364 0.15759 1.17435 0.81400 0.75384 0.52776 0.93080 0.78374 0.91719 0.08383 0.23945 0.18739 1.17436 0.81400 0.75457 0.52782 0.91970 0.78051 0.92867 0.06820 0.23909 0.19877 1.17431 0.81404 0.75012 0.54238 0.95873 0.78833 0.90106 0.05008 0.22675 0.12102 1.17438 0.81412 0.75500 0.52077 0.94101 0.77439 0.90633 0.05919 0.22461 0.07192 1.17437 0.81413 0.75406 0.52176 0.94790 0.77768 0.89921 0.14657 0.21269 -0.00209 1.17439 0.81408 0.76873 0.28448 0.81819 0.80741 0.94998 -0.10700 0.19656 -0.23694 1.17442 0.81427 0.79838 0.12962 0.83715 0.80207 0.86554 0.12476 0.14044 0.07840 1.17427 0.81407 0.74341 0.53899 0.90319 0.81984 0.93418 0.07341 0.24652 0.20644 1.17430 0.81411 0.74915 0.54516 0.95130 0.78269 0.91538 0.06790 0.23691 0.12120 1.17439 0.81396 0.75709 0.58793 0.87344 0.83452 0.88793 -0.05122 0.24746 -0.03801 1.17439 0.81408 0.75697 0.52407 0.92251 0.74851 0.94561 -0.05746 0.23886 0.12887 1.17433 0.81411 0.75104 0.50920 0.95108 0.79132 0.89606 0.17584 0.23053 -0.04304 0.51455 0.21731 0.51739 0.23981 0.51950 0.23796 0.51918 0.23718 0.50668 0.20139 0.51892 0.24865 0.51912 0.24800 0.48592 0.17600 0.51431 0.22818 0.50473 0.19338 0.51641 0.24744 0.51392 0.22793 -1.4753 0.1521 0.7086 1.6437 -121.4555 -133.1743 -116.7812 0.1964 -5.2227 -3.9566 2.3482 -9.3706 7.0225 0.1964 -5.2227 -3.9566 -297.6189 31.2187 -29.5815 -45.7403 -1.2345 -74.9319 -57.2301 8.3309 -10.0482 22.5049 -14879.9996 -226.0545 -1115.1333 30.5584 -633.0069 7.8432 75.3679 -195.0529 45.9754 -2792.8359 -2583.8188 -241.7221 -39.0509 -47.9085 6.2831 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 0 285.64039999999983 AuxInfo=1/0/N:14,13,20,11,10,21,18,9,12,7,17,6,5,19,15,8,16,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:33ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s6;s5;s6;s8s9;s10;s11s13;s4;s2s3s4;s15;s15;s1s17;s18;s19s20;s7;s9;s10;s11;s12;s13;s14;s4;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.338504 0.000000 7.127330 2.384943 0.000000 5.194984 2.237611 2.369852 0.000000 10.952783 3.707861 5.287699 5.936600 0.000000 11.591390 4.258780 5.285012 6.432678 1.450017 0.000000 9.532686 2.374698 4.258744 4.574046 1.430850 2.483024 0.000000 8.758827 1.428107 2.949521 3.611293 2.447594 2.834726 1.394039 0.000000 10.902434 3.763403 4.244946 5.730019 2.480301 1.433180 2.833070 2.429727 0.000000 11.894526 4.879486 6.632074 7.061428 1.435179 2.485418 2.506491 3.771615 3.786861 0.000000 13.024614 5.691291 6.625526 7.864936 2.485854 1.433835 3.787550 4.268345 2.510315 2.841745 0.000000 9.517298 2.518323 2.929693 4.355053 2.865746 2.471561 2.468517 1.430832 1.395489 4.300612 3.789190 0.000000 13.258026 6.135199 7.703816 8.349957 2.460089 2.849481 3.777548 4.907579 4.282277 1.396437 2.452410 5.137099 0.000000 13.784494 6.479832 7.702679 8.706079 2.852979 2.460231 4.283560 5.110352 3.781574 2.455142 1.396601 4.931784 1.432485 0.000000 4.107066 3.629109 3.024058 1.420267 7.318334 7.736109 5.972592 4.952542 6.918577 8.462308 9.159488 5.526310 9.741899 10.056344 0.000000 6.527677 1.421411 1.250720 1.385168 4.924079 5.232951 3.680838 2.506615 4.428830 6.173281 6.650528 3.048789 7.375633 7.583574 2.516716 0.000000 2.780481 4.608557 4.419229 2.421040 8.276698 8.843719 6.875291 6.014347 8.132069 9.307780 10.277007 6.746801 10.641529 11.083565 1.421412 3.747993 0.000000 4.635646 4.403760 2.949095 2.497632 7.948579 8.149279 6.706362 5.533498 7.154779 9.191838 9.527632 5.795527 10.392764 10.545743 1.420272 3.041711 2.461395 0.000000 1.825079 5.937171 5.397887 3.707405 9.624616 10.130255 8.234674 7.317588 9.338329 10.681667 11.559548 7.944058 12.007007 12.411663 2.432930 4.940578 1.403688 2.810623 0.000000 4.101503 5.790624 4.310950 3.764994 9.357035 9.549499 8.104549 6.943332 8.525278 10.590224 10.919261 7.177533 11.798828 11.950676 2.440729 4.447475 2.818323 1.410548 2.413795 0.000000 2.795981 6.468424 5.393468 4.266390 10.140949 10.480953 8.809048 7.752987 9.548449 11.295177 11.885520 8.167300 12.568737 12.841817 2.847600 5.260049 2.464793 2.468246 1.407581 1.414082 0.000000 9.157673 2.552042 4.719346 4.513191 2.197854 3.481773 1.094800 2.155506 3.927609 2.758313 4.678867 3.453523 4.147774 4.941536 5.910481 3.912134 6.626831 6.820024 8.010872 8.175817 8.727915 0.000000 11.574847 4.665006 4.718982 6.460380 3.471434 2.184937 3.929276 3.426351 1.096206 4.666091 2.739255 2.155695 4.922354 4.129334 7.541583 5.124263 8.815753 7.608077 9.949548 8.925822 10.035260 5.023786 0.000000 11.616157 4.981733 6.952483 7.039597 2.188292 3.476493 2.736817 4.123491 4.664843 1.096477 3.938221 4.940718 2.167886 3.452359 8.437434 6.329880 9.144997 9.294313 10.530189 10.664989 11.252610 2.532948 5.621101 0.000000 13.592982 6.324273 6.939056 8.412414 3.475851 2.185835 4.665080 4.905096 2.739676 3.938312 1.096569 4.130553 3.450693 2.168373 9.639159 7.132946 10.826577 9.872897 12.059172 11.235082 12.280411 5.631115 2.510684 5.034789 0.000000 9.131007 2.782105 2.327813 4.113534 3.956035 3.463487 3.449239 2.193590 2.170084 5.390997 4.677771 1.090493 6.204063 5.906907 5.088479 2.792560 6.390804 5.142262 7.476947 6.471519 7.549120 4.341991 2.495850 6.012737 4.837943 0.000000 14.011651 7.041013 8.709029 9.225202 3.454057 3.944938 4.667287 5.886563 5.377803 2.164272 3.437969 6.208583 1.095535 2.190319 10.625045 8.320549 11.456921 11.335531 12.834167 12.735407 13.454852 4.856444 6.000219 2.499700 4.347700 7.282603 0.000000 14.875386 7.562566 8.706643 9.784959 3.948278 3.454724 5.378926 6.181246 4.672790 3.440194 2.166049 5.908837 2.190955 1.095388 11.126366 8.641567 12.169162 11.580021 13.491793 12.980683 13.899087 6.019451 4.838268 4.348419 2.502959 6.834956 2.512316 0.000000 5.170756 2.242953 3.215489 1.022446 5.788497 6.479749 4.374485 3.665614 5.969014 6.776802 7.906737 4.657209 8.117416 8.618761 2.100136 2.037627 2.562685 3.394512 3.961254 4.540685 4.796487 4.102823 6.804957 6.621425 8.555962 4.619015 8.920995 9.710242 0.000000 2.895952 4.572607 4.932416 2.646213 8.103798 8.818358 6.680902 5.999309 8.255681 9.017470 10.245671 6.907284 10.382461 10.943254 2.195496 4.029589 1.095269 3.459631 2.171532 3.913489 3.449815 6.285287 9.030454 8.746804 10.880219 6.703861 11.131324 12.036063 2.340036 0.000000 5.726810 4.177973 2.236334 2.749186 7.479068 7.520002 6.348929 5.092222 6.435941 8.784778 8.850518 5.132913 9.906657 9.937762 2.179078 2.756671 3.448437 1.091194 3.901810 2.183814 3.457954 6.621919 6.792615 9.002468 9.113417 4.385740 10.889970 10.938907 3.759074 4.361467 0.000000 4.964315 6.525841 4.743045 4.656990 9.961402 10.025468 8.781451 7.560690 8.916282 11.240089 11.348605 7.623915 12.392450 12.443823 3.430824 5.127141 3.913411 2.166192 3.407641 1.095089 2.168724 8.945878 9.203456 11.389186 11.575821 6.823631 13.359519 13.442330 5.509937 5.008571 2.506749 0.000000 2.932993 7.560257 6.410081 5.359050 11.228465 11.549458 9.899798 8.836928 10.590249 12.384538 12.947707 9.215952 13.656649 13.919040 3.940540 6.338765 3.452103 3.461842 2.180811 2.192813 1.092965 9.813414 11.041088 12.336640 13.319351 8.560478 14.543116 14.972378 5.867949 4.346030 4.366772 2.516954 0.000000 1.0860472 0.0824169 0.0771719 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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11935 NPrTT= 61202 LenC2= 9332 LenP2D= 29758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.57D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 219 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1318.70582768080 -1318.66385666601 0.041971014786 -1318.94819445446 -0.284337788449 -1318.95205135437 -0.003856899909 -1319.06335922914 -0.111307874774 -1319.08494426366 -0.021585034519 -1319.08591188629 -0.000967622630 -1319.08615995577 -0.000248069477 -1319.08618363613 -0.000023680358 -1319.08621718881 -0.000033552686 -1319.08622234436 -0.000005155547 -1319.08621997948 0.000002364880 -1319.08622346761 -0.000003488134 -1319.08622355008 -0.000000082462 -1319.08622355251 -0.000000002437 -1319.08622355266 -0.000000000148 -1319.08622355271 -0.000000000046 -1319.08622355274 -0.000000000028 -1319.08622355 18 1.314558853076e+03 -6.157596224565e+03 1.992365366087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197212 IEndB= 197212 NGot= 402653184 MDV= 402531419 LenX= 402531419 LenY= 402472414 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. -5.80447061e-01 5.98567327e-02 2.78770175e-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 17 8 8 7 6 6 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 0.032855178 0.001177700 0.031144262 0.002071939 0.001266463 0.009543812 0.003131631 -0.005532647 -0.066661993 0.006513631 -0.000961567 -0.010886546 0.004674742 -0.005785172 0.015787230 -0.005622764 0.004936820 -0.015928587 -0.016224418 -0.000620857 -0.000000384 0.006864567 -0.000147616 0.002487947 -0.016617241 -0.000332980 -0.002046045 0.015355099 -0.000129249 0.002949909 0.011223009 0.004434743 -0.010774254 0.014749466 0.004039804 -0.004378170 -0.017098363 -0.000801736 -0.000411621 -0.013827421 -0.003814407 0.008813450 -0.016665913 0.001690208 0.010933229 0.014467204 0.004370590 0.070305323 -0.003994539 -0.000229784 -0.003673784 -0.010320828 -0.000678484 -0.013063604 -0.015907519 -0.000527132 -0.014154615 0.003433335 -0.000595866 -0.007112716 0.006918527 -0.000714749 -0.006528054 0.002809822 -0.000630326 0.003222627 -0.000612646 0.001077515 -0.002966859 0.001030350 -0.001594500 0.004701531 -0.001485367 0.001387218 -0.004254546 -0.002891355 -0.000250682 0.001378911 -0.002235564 -0.001322462 0.003392151 -0.004300348 0.000415299 -0.001881207 -0.002795605 -0.000448820 -0.006059055 -0.001414320 0.000399793 0.004203361 0.001879249 0.000215944 0.003699884 0.000541285 -0.000173459 -0.001893981 0.003495175 -0.000119603 0.000112393 0.070305323 0.012733886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1318.63732983276 -1318.73283340887 -0.095503576115 -1318.13182487560 0.601008533270 -1318.98179544689 -0.849970571283 -1319.03621297093 -0.054417524041 -1319.09463533219 -0.058422361264 -1319.09878502655 -0.004149694360 -1319.09942467566 -0.000639649111 -1319.09947322525 -0.000048549588 -1319.09948978557 -0.000016560323 -1319.09957757095 -0.000087785379 -1319.09958154086 -0.000003969905 -1319.09957935377 0.000002187084 -1319.09958226113 -0.000002907357 -1319.09958232769 -0.000000066560 -1319.09958232892 -0.000000001232 -1319.09958232909 -0.000000000166 -1319.09958232908 0.000000000006 -1319.09958232909 -0.000000000012 -1319.09958233 19 1.313579354313e+03 -6.113441460816e+03 1.970831361916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197212 IEndB= 197212 NGot= 402653184 MDV= 402531419 LenX= 402531419 LenY= 402472414 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.708405 -18.827579 -18.772307 -14.066213 -10.073486 -9.981414 -9.979438 -9.977389 -9.932073 -9.926948 -9.926146 -9.924050 -9.923128 -9.917235 -9.916698 -9.915682 -9.915640 -9.913478 -9.912655 -9.912485 -9.912248 -9.187436 -7.013219 -6.999446 -6.999124 -1.033254 -0.959362 -0.894134 -0.815791 -0.803038 -0.768016 -0.754175 -0.714650 -0.705908 -0.683895 -0.675748 -0.663724 -0.619291 -0.581163 -0.575610 -0.568582 -0.547303 -0.529373 -0.521305 -0.490546 -0.469859 -0.463098 -0.454726 -0.436269 -0.431981 -0.425569 -0.411409 -0.407180 -0.404321 -0.392587 -0.390986 -0.382297 -0.377956 -0.372964 -0.358714 -0.351403 -0.346901 -0.337618 -0.331647 -0.322739 -0.314272 -0.308389 -0.299343 -0.281026 -0.279781 -0.274749 -0.261378 -0.248720 -0.233784 -0.225351 -0.213758 -0.198243 -0.078434 -0.065542 -0.055649 -0.044484 -0.022510 -0.017784 -0.011038 0.043216 0.046100 0.052413 0.086172 0.099536 0.100800 0.104362 0.112291 0.123238 0.127201 0.128052 0.131784 0.139585 0.141837 0.146219 0.152873 0.174800 0.179886 0.193209 0.194104 0.206469 0.212343 0.218728 0.230855 0.234305 0.240155 0.249694 0.255233 0.258187 0.261700 0.268086 0.269664 0.286661 0.290932 0.297193 0.301331 0.302588 0.317028 0.323212 0.327507 0.333538 0.342318 0.347026 0.350871 0.354878 0.356343 0.358676 0.362572 0.365224 0.371389 0.376867 0.381828 0.388450 0.391491 0.395178 0.399641 0.402127 0.404493 0.409559 0.412674 0.417049 0.419835 0.424045 0.443739 0.449780 0.455980 0.461881 0.468864 0.480151 0.491895 0.497015 0.510764 0.538121 0.548419 0.552813 0.563372 0.571693 0.590995 0.596289 0.608850 0.611641 0.622183 0.629326 0.643639 0.654121 0.670718 0.681526 0.688644 0.697002 0.704664 0.717868 0.745908 0.763231 0.767967 0.792142 0.798733 0.813724 0.819628 0.826042 0.877990 0.886838 0.898719 0.905869 0.918112 0.945422 0.952775 0.960100 0.967233 0.975803 0.988133 1.006213 1.015551 1.017768 1.048305 1.059765 1.086309 1.117484 1.139395 1.161391 1.170560 1.201722 1.226518 1.239818 1.282647 1.287624 1.321889 1.351624 1.403825 1.421080 1.456918 1.466134 1.672665 1.711791 5.869657 5.902280 5.904262 8.802903 22.240423 22.275328 22.369365 22.451289 22.510975 22.537525 22.543199 22.562032 22.575713 22.624274 22.660978 22.669051 22.684786 22.729530 22.752606 22.756289 22.779625 31.474757 41.505595 41.519701 217.704865 137.016886 29.115419 29.117030 22.044352 15.959208 15.957165 15.957250 15.956609 15.953802 15.953957 15.955758 15.955053 15.953697 15.954509 15.954167 15.953908 15.953274 15.955756 15.954106 15.955177 15.955935 21.398065 20.479021 20.497553 20.497550 2.437081 2.763937 2.045150 1.935270 1.533896 2.191495 1.654048 1.655497 1.649694 1.864645 1.867128 1.689736 1.769833 1.510641 1.537233 1.719614 1.338338 1.777644 1.595703 1.536922 1.188306 1.331190 1.422516 1.746509 1.457288 1.488259 1.567343 1.369175 1.772662 1.576373 1.508620 1.515035 1.312142 1.222654 1.152219 1.563421 1.474919 1.493867 1.581731 1.793630 1.582562 1.658385 1.443323 1.459941 1.684094 2.395355 1.251587 2.421033 1.589629 1.389635 1.523950 1.373609 1.456033 1.729142 1.489517 1.571565 2.658837 1.450197 2.129773 1.799423 1.947922 2.069318 1.796692 1.406600 1.440669 1.690319 1.172233 1.678423 1.195424 1.241552 1.247815 1.251980 1.630824 1.275247 1.659968 1.653913 1.927540 1.227907 1.594182 1.455476 1.201361 1.309088 1.334985 1.280599 1.313846 2.049985 1.292903 1.322262 1.387826 1.516670 1.300062 1.305583 1.522769 1.546820 1.569539 1.406086 1.378353 1.830777 1.820846 1.567805 1.822356 1.770891 1.471630 1.470363 1.932831 1.673058 1.537260 1.921634 2.124167 1.518383 1.671312 1.605226 1.649428 1.861065 1.615426 1.895962 2.217131 1.973372 1.901488 2.194004 2.290164 2.008166 2.060209 1.601969 1.820489 1.504769 2.291911 2.090216 1.688701 2.733011 2.600409 1.559385 2.403622 2.176111 2.743101 2.264275 2.669010 2.580838 2.236198 2.452844 2.354724 2.857861 2.646158 2.622707 2.803349 3.143956 2.699754 2.719918 2.574010 2.657733 2.359140 2.601712 2.223332 2.819605 2.535155 2.551612 2.500862 2.799124 2.740880 2.836537 2.908807 2.911237 2.582600 2.765309 2.936178 2.941944 2.948861 2.865634 2.843599 2.910780 3.012601 3.019551 3.023854 2.914446 3.001423 3.264251 2.712804 2.800051 2.687006 2.754786 2.750850 3.037265 2.758909 2.710942 2.960545 3.130643 3.242315 3.016709 2.949091 3.322809 4.982900 5.373485 16.519015 16.523217 16.572502 34.860793 57.410095 57.408689 57.394774 57.405977 57.405547 57.406930 57.407484 57.402094 57.402083 57.393990 57.397243 57.403527 57.405116 57.399020 57.387153 57.385347 57.376929 80.072579 105.848317 105.842446 561.921369 1.313579354313D+03 PT7131.900S 2018-04-12T16:34:16.000+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 Cl O O N C C 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 -0.019680 -0.327120 -0.220950 -0.489775 0.383665 0.365735 -0.611941 0.396990 -0.408450 -0.412354 -0.405672 -0.326838 -0.241735 -0.246294 0.530094 0.234964 -0.454308 -0.358101 -0.087479 -0.196418 -0.250473 0.268141 0.242806 0.242541 0.243645 0.291935 0.232427 0.232879 0.338084 0.257502 0.301883 0.236144 0.258152 0.00000 -9.98141 -9.97944 -9.97739 -9.93207 -9.92695 -9.92615 -9.92405 -9.92313 -9.91724 -9.91670 -9.91568 -9.91564 -9.91348 -9.91266 -9.91249 -9.91225 -9.18744 -7.01322 -6.99945 -6.99912 -1.03325 -0.95936 -0.89413 -0.81579 -0.80304 -0.76802 -0.75418 -0.71465 -0.70591 -0.68390 -0.67575 -0.66372 -0.61929 -0.58116 -0.57561 -0.56858 -0.54730 -0.52937 -0.52130 -0.49055 -0.46986 -0.46310 -0.45473 -0.43627 -0.43198 -0.42557 -0.41141 -0.40718 -0.40432 -0.39259 -0.39099 -0.38230 -0.37796 -0.37296 -0.35871 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0.10207 0.45425 0.17775 0.81971 0.54577 -1.07582 -0.49500 -0.22945 -0.74177 -1.21514 -0.76558 0.07372 -0.15837 -1.01407 -0.35263 -0.11952 -1.09839 2.51884 0.21627 1.07166 -0.14576 1.51461 -0.55365 -1.84930 -0.42429 -2.03213 0.78149 0.85412 -1.04494 -0.02879 0.13734 0.00039 -0.07472 0.07286 -0.26119 -0.04744 -0.05636 0.00440 -0.00038 -0.12456 0.01842 -0.12768 0.00461 0.00424 -0.02410 0.01546 0.00258 0.00294 -0.00266 0.04407 0.05829 0.00433 -0.03562 0.00130 0.00443 -0.05352 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22402 0.97461 1.01036 1.08791 0.93024 1.79304 1.80250 1.79199 0.22804 0.22789 0.22813 0.80002 0.91405 0.78654 0.77794 0.98199 0.75947 1.13229 0.85941 0.94149 0.89517 0.98159 1.27509 1.18961 0.19457 0.48543 0.39252 1.13252 0.85917 0.97490 0.85517 1.29267 1.06569 1.02705 0.42282 0.39932 0.21579 1.15908 0.83118 0.82096 0.74043 0.96266 1.18185 0.99339 0.11353 0.47211 0.18900 1.17436 0.81385 0.75596 0.43860 0.91869 0.79237 0.89417 -0.10107 0.13611 -0.21705 1.17435 0.81386 0.75565 0.44557 0.92462 0.79543 0.88918 -0.08872 0.13525 -0.22732 1.17431 0.81398 0.74578 0.58802 0.91478 0.80707 0.91578 0.15503 0.24691 0.24102 1.17446 0.81401 0.77347 0.31807 0.73711 0.85202 0.93862 -0.08372 0.15133 -0.07862 1.17438 0.81398 0.75179 0.56830 0.92056 0.78202 0.90933 0.09693 0.23170 0.15780 1.17438 0.81403 0.75294 0.54722 0.92195 0.78611 0.90540 0.08569 0.23925 0.18337 1.17438 0.81402 0.75356 0.54719 0.91319 0.78374 0.91455 0.06435 0.24070 0.20019 1.17434 0.81407 0.75100 0.54939 0.94720 0.78881 0.89292 0.06510 0.22368 0.12844 1.17442 0.81415 0.75498 0.53144 0.93069 0.77650 0.89586 0.05980 0.21993 0.08229 1.17441 0.81416 0.75428 0.53247 0.94133 0.77773 0.88611 0.14349 0.20615 0.01225 1.17440 0.81412 0.76789 0.29327 0.81253 0.80854 0.94791 -0.10090 0.19911 -0.23195 1.17450 0.81430 0.79862 0.15202 0.82256 0.79370 0.85204 0.13512 0.14980 0.07448 1.17430 0.81409 0.74425 0.55011 0.89785 0.81445 0.93051 0.06482 0.24951 0.19759 1.17433 0.81412 0.75058 0.55215 0.94261 0.77589 0.91337 0.07246 0.23717 0.12601 1.17451 0.81398 0.75293 0.62688 0.85578 0.82473 0.84993 -0.05459 0.24615 -0.04678 1.17442 0.81411 0.75732 0.53086 0.91409 0.74695 0.94011 -0.05413 0.24289 0.12253 1.17437 0.81413 0.75209 0.52644 0.94941 0.78447 0.88781 0.17061 0.23377 -0.03806 0.51161 0.22689 0.51485 0.24547 0.51582 0.24494 0.51571 0.24334 0.50855 0.20380 0.51591 0.25456 0.51583 0.25459 0.48837 0.17136 0.51092 0.23503 0.50614 0.19128 0.51431 0.25108 0.51097 0.22996 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 Cl O O N C C 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 -0.062565 -0.347183 -0.245111 -0.464186 0.394011 0.382129 -0.602677 0.403252 -0.406780 -0.410348 -0.405893 -0.334962 -0.240053 -0.242372 0.515070 0.232841 -0.437474 -0.358688 -0.043521 -0.189166 -0.255045 0.261505 0.239680 0.239238 0.240953 0.287648 0.229533 0.229579 0.340269 0.254056 0.302578 0.234611 0.259072 0.00000 -6.69291381e-01 9.35355749e-02 2.52935841e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7012 0.2377 0.6429 1.8341 -120.7681 -133.3395 -118.7412 -0.1730 -7.3584 -5.0824 3.5148 -9.0566 5.5418 -0.1730 -7.3584 -5.0824 -316.4796 33.1812 -32.7704 -49.2117 1.7085 -90.1978 -60.8920 9.2233 -11.2411 26.0028 -15260.0668 -248.5887 -1180.1235 44.9905 -759.4644 43.2682 84.9851 -222.0315 51.4525 -2876.5947 -2685.1289 -250.0757 -55.8614 -51.9473 18.1660 0 -1319.0995823 3.889E-9 1.694E-5 2.6131706,-6.7333301,4.1201595,-0.1285891,-5.4707925,-3.7786347 C01 [X(C17H12Cl1N1O2)] -0.6692914 0.0935356 0.2529358 @ -0.000003078 -0.000005844 -0.000000199 -0.000049492 0.000056175 0.000041436 0.000012595 -0.000024877 -0.000009292 -0.000010715 -0.000000610 -0.000000785 -0.000010829 0.000017329 0.000001140 0.000008901 -0.000012140 -0.000002560 0.000013363 -0.000005609 0.000013317 0.000026924 -0.000091600 -0.000048431 0.000011058 0.000013560 -0.000009399 0.000001303 -0.000001293 0.000003930 0.000005525 -0.000002368 -0.000005770 0.000020515 0.000056499 0.000023486 -0.000006044 0.000000776 -0.000004996 0.000005125 0.000001573 -0.000001114 0.000004231 0.000002781 0.000000064 0.000018100 0.000005045 -0.000005987 -0.000003445 -0.000003261 -0.000002853 -0.000001994 -0.000000268 -0.000002122 0.000003195 -0.000002844 0.000011168 0.000001444 0.000007817 0.000001193 -0.000002955 0.000001846 0.000002015 0.000003431 -0.000010712 -0.000003628 -0.000002462 0.000005719 0.000003680 0.000003067 -0.000004240 -0.000002713 -0.000002648 0.000003268 -0.000000454 -0.000040157 -0.000002221 -0.000007353 -0.000002734 -0.000006293 -0.000003409 -0.000000574 0.000001216 -0.000001976 -0.000003982 -0.000007264 0.000003686 -0.000000231 -0.000003371 0.000003034 -0.000000392 0.000003618 0.000003199 0.000001087 0.000005742 0.000000993 0.000001870 0.000001851 0.000000701 285.64039999999983 AuxInfo=1/0/N:14,13,20,11,10,21,18,9,12,7,17,6,5,19,15,8,16,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:33ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s6;s5;s6;s8s9;s10;s11s13;s4;s2s3s4;s15;s15;s1s17;s18;s19s20;s7;s9;s10;s11;s12;s13;s14;s4;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000290143 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H12ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.64039999999983 0 1 AuxInfo=1/0/N:14,13,20,11,10,21,18,9,12,7,17,6,5,19,15,8,16,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:33ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s6;s5;s6;s8s9;s10;s11s13;s4;s2s3s4;s15;s15;s1s17;s18;s19s20;s7;s9;s10;s11;s12;s13;s14;s4;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6088.inp" -scrdir="/scratch/" chk=000290143-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 000290143 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 35 16 16 14 12 12 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 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 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 2 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 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 (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| 0.000102 0.000029 0.099215 0.029864 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.662293e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1509.9311339285 242 564 242 77 77 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 33 33 33 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 0 285.64039999999983 AuxInfo=1/0/N:14,13,20,11,10,21,18,9,12,7,17,6,5,19,15,8,16,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:33ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s6;s5;s6;s8s9;s10;s11s13;s4;s2s3s4;s15;s15;s1s17;s18;s19s20;s7;s9;s10;s11;s12;s13;s14;s4;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.338504 0.000000 7.127330 2.384943 0.000000 5.194985 2.237611 2.369852 0.000000 10.952783 3.707861 5.287699 5.936600 0.000000 11.591391 4.258781 5.285012 6.432679 1.450018 0.000000 9.532687 2.374698 4.258744 4.574046 1.430849 2.483024 0.000000 8.758828 1.428107 2.949521 3.611294 2.447594 2.834726 1.394039 0.000000 10.902435 3.763404 4.244946 5.730019 2.480301 1.433179 2.833069 2.429727 0.000000 11.894526 4.879486 6.632073 7.061428 1.435178 2.485417 2.506491 3.771614 3.786860 0.000000 13.024614 5.691292 6.625526 7.864937 2.485855 1.433835 3.787549 4.268345 2.510314 2.841744 0.000000 9.517298 2.518323 2.929693 4.355053 2.865746 2.471562 2.468516 1.430832 1.395489 4.300612 3.789190 0.000000 13.258027 6.135199 7.703816 8.349957 2.460090 2.849481 3.777547 4.907579 4.282277 1.396437 2.452410 5.137099 0.000000 13.784495 6.479832 7.702679 8.706079 2.852979 2.460231 4.283560 5.110352 3.781574 2.455141 1.396601 4.931785 1.432484 0.000000 4.107066 3.629109 3.024058 1.420267 7.318334 7.736109 5.972592 4.952542 6.918577 8.462308 9.159487 5.526310 9.741898 10.056343 0.000000 6.527677 1.421411 1.250720 1.385168 4.924079 5.232952 3.680838 2.506615 4.428830 6.173281 6.650528 3.048789 7.375633 7.583574 2.516716 0.000000 2.780481 4.608557 4.419230 2.421040 8.276698 8.843720 6.875292 6.014347 8.132070 9.307780 10.277008 6.746801 10.641529 11.083565 1.421413 3.747993 0.000000 4.635646 4.403760 2.949096 2.497632 7.948580 8.149279 6.706363 5.533499 7.154780 9.191839 9.527633 5.795527 10.392764 10.545743 1.420273 3.041712 2.461396 0.000000 1.825078 5.937172 5.397887 3.707406 9.624617 10.130256 8.234675 7.317588 9.338330 10.681668 11.559549 7.944059 12.007008 12.411664 2.432931 4.940579 1.403688 2.810624 0.000000 4.101503 5.790624 4.310950 3.764994 9.357035 9.549500 8.104549 6.943333 8.525279 10.590224 10.919262 7.177533 11.798828 11.950677 2.440730 4.447476 2.818323 1.410548 2.413796 0.000000 2.795981 6.468424 5.393468 4.266390 10.140949 10.480953 8.809048 7.752987 9.548450 11.295177 11.885520 8.167300 12.568736 12.841816 2.847600 5.260049 2.464793 2.468246 1.407582 1.414081 0.000000 9.157673 2.552043 4.719347 4.513191 2.197854 3.481773 1.094800 2.155506 3.927609 2.758313 4.678867 3.453523 4.147774 4.941536 5.910481 3.912134 6.626832 6.820025 8.010873 8.175818 8.727915 0.000000 11.574846 4.665005 4.718981 6.460380 3.471434 2.184937 3.929275 3.426351 1.096206 4.666091 2.739256 2.155695 4.922353 4.129334 7.541582 5.124263 8.815753 7.608077 9.949549 8.925822 10.035260 5.023785 0.000000 11.616157 4.981733 6.952482 7.039597 2.188292 3.476493 2.736817 4.123491 4.664843 1.096477 3.938221 4.940718 2.167886 3.452359 8.437433 6.329880 9.144998 9.294314 10.530189 10.664990 11.252610 2.532947 5.621101 0.000000 13.592982 6.324274 6.939056 8.412414 3.475851 2.185835 4.665080 4.905096 2.739675 3.938312 1.096569 4.130553 3.450693 2.168373 9.639158 7.132946 10.826577 9.872897 12.059173 11.235082 12.280411 5.631115 2.510684 5.034788 0.000000 9.131006 2.782105 2.327812 4.113534 3.956035 3.463487 3.449239 2.193590 2.170085 5.390996 4.677772 1.090493 6.204063 5.906908 5.088478 2.792559 6.390804 5.142262 7.476947 6.471519 7.549119 4.341991 2.495850 6.012737 4.837943 0.000000 14.011651 7.041012 8.709029 9.225202 3.454057 3.944937 4.667287 5.886563 5.377802 2.164272 3.437969 6.208583 1.095535 2.190319 10.625045 8.320549 11.456921 11.335531 12.834167 12.735408 13.454852 4.856443 6.000219 2.499699 4.347700 7.282603 0.000000 14.875386 7.562565 8.706642 9.784958 3.948278 3.454723 5.378925 6.181246 4.672789 3.440194 2.166048 5.908837 2.190955 1.095388 11.126365 8.641566 12.169162 11.580021 13.491793 12.980683 13.899087 6.019450 4.838268 4.348419 2.502959 6.834956 2.512317 0.000000 5.170756 2.242953 3.215490 1.022446 5.788497 6.479750 4.374486 3.665615 5.969014 6.776802 7.906738 4.657209 8.117416 8.618761 2.100135 2.037628 2.562685 3.394512 3.961255 4.540686 4.796487 4.102824 6.804957 6.621425 8.555962 4.619015 8.920995 9.710241 0.000000 2.895952 4.572607 4.932417 2.646213 8.103798 8.818358 6.680903 5.999309 8.255681 9.017471 10.245672 6.907285 10.382462 10.943254 2.195497 4.029590 1.095269 3.459631 2.171532 3.913489 3.449815 6.285287 9.030454 8.746805 10.880219 6.703860 11.131324 12.036063 2.340036 0.000000 5.726809 4.177973 2.236334 2.749185 7.479068 7.520002 6.348929 5.092222 6.435942 8.784778 8.850519 5.132913 9.906657 9.937762 2.179077 2.756671 3.448436 1.091194 3.901810 2.183814 3.457954 6.621919 6.792615 9.002468 9.113417 4.385740 10.889970 10.938906 3.759074 4.361467 0.000000 4.964316 6.525841 4.743046 4.656990 9.961402 10.025468 8.781451 7.560690 8.916283 11.240089 11.348605 7.623915 12.392450 12.443823 3.430824 5.127141 3.913411 2.166192 3.407642 1.095089 2.168724 8.945879 9.203456 11.389186 11.575821 6.823630 13.359520 13.442329 5.509937 5.008571 2.506749 0.000000 2.932993 7.560257 6.410081 5.359050 11.228464 11.549459 9.899798 8.836928 10.590249 12.384538 12.947707 9.215952 13.656649 13.919040 3.940540 6.338765 3.452103 3.461842 2.180811 2.192813 1.092965 9.813414 11.041088 12.336640 13.319351 8.560477 14.543116 14.972377 5.867949 4.346030 4.366771 2.516954 0.000000 C17H12ClNO2 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 0 285.64039999999983 AuxInfo=1/0/N:14,13,20,11,10,21,18,9,12,7,17,6,5,19,15,8,16,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:33ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s6;s5;s6;s8s9;s10;s11s13;s4;s2s3s4;s15;s15;s1s17;s18;s19s20;s7;s9;s10;s11;s12;s13;s14;s4;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0860472 0.0824169 0.0771719 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= 11935 NPrTT= 61202 LenC2= 9332 LenP2D= 29758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.57D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1318.73278134036 -1318.60904198851 0.123739351843 -1318.93372493643 -0.324682947918 -1318.98949709532 -0.055772158892 -1319.09203676045 -0.102539665128 -1319.09813969013 -0.006102929676 -1319.09926408029 -0.001124390159 -1319.09942176549 -0.000157685207 -1319.09944748752 -0.000025722029 -1319.09951746531 -0.000069977789 -1319.09952055768 -0.000003092365 -1319.09951848604 0.000002071632 -1319.09952162927 -0.000003143229 -1319.09952170134 -0.000000072067 -1319.09952170407 -0.000000002728 -1319.09952170428 -0.000000000207 -1319.09952170429 -0.000000000009 -1319.09952170430 -0.000000000014 -1319.09952170 18 1.313579758617e+03 -6.113442484269e+03 1.970832070020e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197608 IEndB= 197608 NGot= 402653184 MDV= 402531023 LenX= 402531023 LenY= 402472018 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652608 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= 670000000 NMat= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 8.79D+02 1.28D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 2.08D+02 2.97D+00. 99 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 9.90D-01 1.01D-01. 99 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 7.87D-04 2.61D-03. 89 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 2.36D-07 5.33D-05. 18 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.76D-11 2.86D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 2.98D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 505 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.692 -8.288 204.689 4.960 -4.450 84.924 656.567 -13.164 465.150 13.988 -12.836 133.660 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2778.100S 2018-04-12T16:45:59.000+02:00 -100.70840 -18.82757 -18.77228 -14.06621 -10.07347 -9.98141 -9.97943 -9.97738 -9.93206 -9.92694 -9.92613 -9.92404 -9.92312 -9.91722 -9.91669 -9.91568 -9.91564 -9.91347 -9.91265 -9.91248 -9.91224 -9.18743 -7.01322 -6.99944 -6.99912 -1.03325 -0.95935 -0.89413 -0.81579 -0.80304 -0.76801 -0.75417 -0.71465 -0.70590 -0.68389 -0.67575 -0.66372 -0.61929 -0.58116 -0.57561 -0.56858 -0.54730 -0.52937 -0.52130 -0.49054 -0.46986 -0.46309 -0.45472 -0.43627 -0.43198 -0.42556 -0.41140 -0.40718 -0.40432 -0.39258 -0.39098 -0.38229 -0.37795 -0.37296 -0.35870 -0.35140 -0.34689 -0.33761 -0.33164 -0.32273 -0.31427 -0.30838 -0.29934 -0.28102 -0.27977 -0.27474 -0.26138 -0.24871 -0.23378 -0.22535 -0.21376 -0.19824 -0.07843 -0.06554 -0.05564 -0.04448 -0.02250 -0.01778 -0.01103 0.04322 0.04610 0.05242 0.08618 0.09956 0.10082 0.10437 0.11229 0.12324 0.12721 0.12806 0.13179 0.13959 0.14185 0.14623 0.15287 0.17481 0.17989 0.19322 0.19412 0.20648 0.21236 0.21876 0.23086 0.23434 0.24016 0.24971 0.25525 0.25828 0.26172 0.26812 0.26975 0.28669 0.29096 0.29722 0.30134 0.30264 0.31701 0.32319 0.32755 0.33354 0.34234 0.34704 0.35088 0.35493 0.35638 0.35868 0.36258 0.36523 0.37138 0.37692 0.38194 0.38848 0.39150 0.39526 0.39965 0.40215 0.40449 0.40956 0.41268 0.41706 0.41985 0.42405 0.44374 0.44978 0.45597 0.46190 0.46888 0.48015 0.49188 0.49702 0.51077 0.53810 0.54841 0.55279 0.56336 0.57168 0.59101 0.59627 0.60881 0.61162 0.62217 0.62933 0.64365 0.65412 0.67071 0.68152 0.68865 0.69702 0.70466 0.71788 0.74588 0.76322 0.76796 0.79216 0.79870 0.81373 0.81961 0.82604 0.87801 0.88684 0.89872 0.90588 0.91816 0.94543 0.95278 0.96016 0.96724 0.97581 0.98817 1.00622 1.01553 1.01775 1.04829 1.05976 1.08633 1.11749 1.13941 1.16142 1.17057 1.20173 1.22653 1.23983 1.28267 1.28764 1.32190 1.35164 1.40383 1.42107 1.45692 1.46613 1.67266 1.71178 5.86957 5.90225 5.90425 8.80289 22.24043 22.27534 22.36937 22.45130 22.51098 22.53753 22.54321 22.56204 22.57572 22.62428 22.66098 22.66906 22.68479 22.72954 22.75261 22.75630 22.77963 31.47476 41.50561 41.51972 217.70487 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 Cl O O N C C 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 -0.062568 -0.347186 -0.245191 -0.464298 0.394021 0.382123 -0.602655 0.403201 -0.406746 -0.410308 -0.405855 -0.334924 -0.240071 -0.242410 0.515221 0.233063 -0.437511 -0.358761 -0.043507 -0.189178 -0.255079 0.261483 0.239671 0.239225 0.240939 0.287601 0.229532 0.229587 0.340283 0.254045 0.302582 0.234600 0.259071 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 Cl O O N C C C C C C C C C C C C C C C C C -0.062568 -0.347186 -0.245191 -0.124015 0.394021 0.382123 -0.341172 0.403201 -0.167075 -0.171082 -0.164916 -0.047323 -0.010539 -0.012823 0.515221 0.233063 -0.183466 -0.056179 -0.043507 0.045422 0.003992 0.00000 6.62157556e-01 -2.56364918e-01 -1.28941780e-01 3.98691587e+02 -8.28838036e+00 2.04688852e+02 4.95993862e+00 -4.45011398e+00 8.49235039e+01 -12.2784 -8.8513 -5.3723 -2.2703 0.0012 0.0017 0.0020 19.3214 41.3680 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.4091 19.1136 41.3588 60.1669 76.1956 120.4066 149.2350 179.0645 181.8555 184.0791 242.1980 249.4851 283.0181 306.2569 359.8848 398.0573 404.6622 411.7558 438.3017 474.0240 477.0270 512.1555 526.0036 560.2415 595.7991 622.7716 639.2401 645.8032 663.9833 683.7090 692.9255 704.1994 744.2290 758.4050 761.6582 776.4768 789.2933 821.5779 863.3110 864.3923 870.6539 875.2740 906.3006 908.8363 937.3616 956.9849 973.1361 979.0170 985.9219 987.5236 992.0534 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