Gaussian 09 GINC-KIMIK2063 CBGUSER 000229314 EM64L-G09RevD.01 5-Jan-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 237.5975999999999 0 1 AuxInfo=1/0/N:13,9,6,11,16,14,12,8,15,5,7,10,17,1,4,2,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:31ClOO1NC3CC3C3CC3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s4s7;s9;s7;s8;s10;s1s12;s14s15;s2s3s11;s6;s6;s9;s9;s4;s11;s11;s12;s13;s13;s13;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3290.inp" -scrdir="/scratch/" chk=000229314.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 000229314 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 35 16 16 14 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 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 1.0078250 1.0078250 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 1 1 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 11 11 11 12 12 13 13 13 14 14 15 16 15 17 31 17 8 10 22 6 7 8 9 18 19 10 12 13 11 20 21 14 17 23 24 15 25 26 27 28 16 29 16 30 1.7311 1.3798 0.9935 1.2076 1.4161 1.4058 1.0008 1.4857 1.4441 1.3916 1.5368 1.1105 1.11 1.4388 1.4057 1.4775 1.5324 1.1092 1.1103 1.4083 1.4981 1.1129 1.113 1.3842 1.0879 1.0999 1.1021 1.1016 1.3845 1.0857 1.4156 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 8 8 10 6 6 7 5 5 5 9 9 18 5 5 10 4 4 5 6 6 6 11 11 20 4 4 7 9 9 9 17 17 23 7 7 15 8 8 8 26 26 27 10 10 16 1 1 12 14 14 15 2 2 3 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 31 10 22 22 7 8 8 9 18 19 18 19 19 10 12 12 5 13 13 11 20 21 20 21 21 7 14 14 17 23 24 23 24 24 15 25 25 26 27 28 27 28 28 16 29 29 12 16 16 15 30 30 3 11 11 112.9154 108.4923 125.7763 125.7296 125.4906 127.029 107.4793 110.8509 109.9243 110.1577 110.0958 110.2679 105.4091 107.2869 133.5714 119.1416 109.2872 120.3404 130.3714 111.3299 109.6967 110.0098 110.1274 110.0815 105.4309 107.4536 130.2732 122.2732 110.8885 110.827 110.8551 108.4487 110.4065 105.248 117.3859 120.7362 121.8778 112.4176 111.2599 111.7256 106.8378 107.7102 106.5707 117.5328 121.0291 121.4381 118.7581 117.5678 123.674 119.9924 120.6349 119.3727 119.4471 109.5859 130.9587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 10 10 22 22 8 8 22 22 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 5 18 18 18 19 19 19 5 5 12 12 5 5 10 10 4 4 4 5 5 5 6 6 6 20 20 20 21 21 21 4 4 7 7 9 9 23 23 24 24 7 7 25 25 10 10 29 29 1 1 12 12 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 8 8 8 8 10 10 10 10 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 16 3 11 5 13 5 13 7 14 7 14 9 18 19 9 18 19 10 12 10 12 4 13 4 13 11 20 21 11 20 21 11 20 21 4 14 4 14 15 25 15 25 26 27 28 26 27 28 17 23 24 17 23 24 17 23 24 16 29 16 29 2 3 2 3 2 3 1 16 1 16 15 30 15 30 14 30 14 30 -0.1969 -179.2609 -0.202 179.4799 -179.7307 -0.0488 0.0508 -179.9385 179.5798 -0.4096 99.9043 -22.043 -137.7728 -79.6626 158.3902 42.6604 -179.8714 0.1189 -0.2339 179.7564 179.899 0.2593 0.2687 -179.3709 -177.8006 -55.6492 59.8903 -55.9538 66.1977 -178.2628 59.9406 -177.908 -62.3684 0.1115 -179.8981 -179.8804 0.1099 179.9136 -0.1953 -0.097 179.7941 53.0447 172.8286 -68.1944 -127.3494 -7.5655 111.4115 -170.0602 -49.558 66.9315 68.0378 -171.46 -54.9706 -47.7926 72.7097 -170.8009 179.9358 -0.0369 -0.0521 179.9752 -143.9388 37.1405 94.1577 -84.763 -20.6718 160.4076 -179.9901 0.0347 0.1202 -179.855 -0.0134 -179.983 179.9592 -0.0104 -179.953 0.017 0.0224 179.9924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 186 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 31 31 31 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= 9045 NPrTT= 45548 LenC2= 7878 LenP2D= 25689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.86D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00197 0.00286 0.00335 0.00969 0.01069 0.01452 0.01620 0.01753 0.01854 0.01982 0.02004 0.02060 0.02087 0.02118 0.02172 0.02205 0.02352 0.03134 0.03582 0.03811 0.04530 0.04627 0.04904 0.05237 0.05520 0.07233 0.07420 0.08204 0.09568 0.09681 0.12199 0.13023 0.13205 0.14988 0.15802 0.15941 0.16001 0.16005 0.16043 0.16095 0.16102 0.18295 0.21246 0.22047 0.22292 0.22608 0.23800 0.23959 0.24102 0.24918 0.24979 0.25097 0.25248 0.25769 0.28106 0.28869 0.30041 0.32316 0.32345 0.32561 0.32594 0.32630 0.32758 0.33070 0.33449 0.33555 0.33750 0.34466 0.34862 0.35018 0.35253 0.35444 0.35798 0.37537 0.41629 0.41928 0.42227 0.42784 0.44242 0.45953 0.46527 0.47442 0.47790 0.48628 0.50431 0.95878 RFO step: Lambda=-7.77632268D-08. 1 2 3 0.00161713 0.00000324 0.00000000 0.00000277 0.00000017 0.00000017 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 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 3.46533 2.65717 1.88245 2.36238 2.66460 2.64145 1.92328 2.85233 2.74550 2.64743 2.93616 2.09657 2.09427 2.72161 2.68421 2.83862 2.91256 2.09003 2.08849 2.66552 2.86553 2.09778 2.08960 2.64923 2.06691 2.09244 2.08227 2.09271 2.66648 2.06977 2.68245 2.06632 1.90308 1.91613 2.17580 2.19126 2.19330 2.22501 1.86446 1.97479 1.90833 1.92654 1.90071 1.89960 1.84951 1.88014 2.32187 2.08115 1.90023 2.10257 2.28037 1.94973 1.91289 1.91738 1.91632 1.91380 1.85115 1.86381 2.28429 2.13508 1.97410 1.92660 1.95077 1.86898 1.89215 1.84492 2.05083 2.12329 2.10907 1.95232 1.92765 1.95234 1.87764 1.87672 1.87357 2.05806 2.12936 2.09577 2.07124 2.05711 2.15483 2.08642 2.10464 2.09213 2.12381 1.93735 2.22190 0.01014 -3.11552 -0.00096 3.13622 3.13987 -0.00613 -0.00024 3.13699 -3.14106 -0.00383 1.40967 -0.71201 -2.74001 -1.69687 2.46464 0.43663 -3.11441 0.03424 -0.00187 -3.13641 3.11358 -0.02300 0.00173 -3.13485 -3.07994 -0.95200 1.07539 -0.95398 1.17395 -3.08184 1.05477 -3.10047 -1.07308 0.00130 -3.13639 3.13698 -0.00071 3.13407 -0.00617 0.00018 -3.14005 0.98823 3.07904 -1.11845 -2.15887 -0.06805 2.01764 -3.02916 -0.93554 1.11256 1.12806 -3.06151 -1.01340 -0.89924 1.19437 -3.04071 -3.13685 0.00494 -0.00020 3.14159 -2.87014 0.28849 1.28676 -1.83779 -0.69642 2.46221 -3.14070 0.00129 -0.00046 3.14154 0.00161 -3.14017 -3.14017 0.00124 3.13975 -0.00166 -0.00224 3.13953 -0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -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 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 0.00031 -0.00023 -0.00006 -0.00006 -0.00008 0.00004 0.00001 0.00006 0.00004 0.00005 -0.00006 0.00001 0.00003 -0.00003 0.00009 0.00000 -0.00005 -0.00001 0.00001 0.00001 0.00009 -0.00003 0.00006 -0.00005 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00023 -0.00001 0.00008 -0.00008 0.00013 -0.00011 -0.00001 0.00027 0.00008 -0.00023 0.00009 -0.00025 0.00002 -0.00003 0.00024 -0.00021 0.00002 -0.00001 0.00000 -0.00002 0.00023 -0.00006 -0.00010 0.00007 -0.00013 0.00003 -0.00024 0.00021 -0.00001 0.00028 -0.00016 0.00013 -0.00012 -0.00012 0.00001 0.00003 -0.00004 -0.00003 0.00012 0.00007 -0.00014 -0.00007 0.00003 -0.00003 -0.00013 0.00016 -0.00009 -0.00008 0.00016 -0.00014 0.00014 0.00001 0.00018 -0.00001 -0.00017 -0.00030 -0.00055 0.00010 0.00029 -0.00181 -0.00162 0.00004 0.00000 0.00198 0.00194 -0.00026 -0.00062 -0.00057 -0.00074 -0.00110 -0.00104 -0.00016 -0.00008 0.00023 0.00031 0.00020 -0.00001 -0.00020 -0.00042 -0.00008 -0.00005 -0.00011 0.00027 0.00030 0.00024 0.00022 0.00025 0.00018 -0.00017 -0.00013 -0.00023 -0.00019 -0.00009 0.00011 0.00000 0.00020 0.00158 0.00147 0.00164 0.00182 0.00171 0.00188 0.00085 0.00121 0.00113 0.00063 0.00099 0.00092 0.00080 0.00116 0.00109 0.00033 0.00013 0.00028 0.00008 -0.00235 -0.00262 -0.00278 -0.00306 -0.00265 -0.00292 0.00011 0.00011 -0.00009 -0.00009 -0.00017 -0.00013 0.00002 0.00006 -0.00002 -0.00006 -0.00002 -0.00006 -0.00017 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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-0.00074 -0.00075 -0.00095 -0.00075 -0.00076 -0.00088 -0.00068 -0.00070 -0.00055 -0.00029 -0.00016 0.00010 -0.00166 -0.00175 -0.00181 -0.00190 -0.00181 -0.00190 -0.00005 -0.00004 0.00007 0.00008 0.00017 0.00010 -0.00008 -0.00016 -0.00007 0.00001 -0.00007 0.00000 0.00014 -0.00022 -0.00006 -0.00006 -0.00006 0.00003 0.00001 0.00007 0.00001 0.00006 -0.00005 0.00002 0.00002 -0.00003 0.00010 -0.00001 -0.00005 -0.00001 -0.00002 0.00002 0.00013 -0.00008 0.00008 -0.00003 0.00001 0.00005 0.00000 -0.00001 -0.00003 0.00001 0.00006 0.00000 0.00024 -0.00002 0.00010 -0.00008 0.00021 -0.00018 -0.00002 0.00023 0.00010 -0.00024 0.00008 -0.00014 -0.00004 -0.00001 0.00023 -0.00022 0.00002 -0.00007 0.00004 0.00003 0.00023 -0.00004 -0.00011 0.00006 -0.00018 0.00003 -0.00024 0.00021 -0.00002 0.00033 -0.00020 0.00026 -0.00023 -0.00014 0.00006 0.00001 -0.00007 0.00008 0.00013 -0.00005 -0.00012 -0.00005 0.00001 -0.00003 -0.00016 0.00020 -0.00003 -0.00006 0.00009 -0.00010 0.00015 -0.00005 0.00019 -0.00008 -0.00011 -0.00019 -0.00053 0.00054 0.00022 -0.00289 -0.00321 -0.00049 -0.00018 0.00298 0.00328 -0.00030 -0.00063 -0.00050 -0.00078 -0.00111 -0.00098 -0.00033 -0.00017 0.00006 0.00023 0.00005 0.00041 -0.00036 0.00000 -0.00026 -0.00021 -0.00033 0.00009 0.00013 0.00001 0.00000 0.00004 -0.00007 0.00026 -0.00001 0.00012 -0.00015 -0.00013 -0.00005 0.00005 0.00013 0.00229 0.00227 0.00234 0.00190 0.00188 0.00195 -0.00009 0.00047 0.00039 -0.00032 0.00024 0.00015 -0.00008 0.00048 0.00039 -0.00022 -0.00016 0.00012 0.00018 -0.00401 -0.00437 -0.00460 -0.00496 -0.00446 -0.00482 0.00006 0.00006 -0.00002 -0.00002 0.00000 -0.00004 -0.00006 -0.00010 -0.00009 -0.00005 -0.00009 -0.00006 3.46547 2.65696 1.88239 2.36232 2.66454 2.64148 1.92330 2.85240 2.74551 2.64749 2.93612 2.09659 2.09430 2.72158 2.68432 2.83861 2.91251 2.09002 2.08847 2.66554 2.86565 2.09770 2.08968 2.64920 2.06692 2.09250 2.08226 2.09270 2.66644 2.06978 2.68251 2.06632 1.90332 1.91610 2.17589 2.19118 2.19350 2.22483 1.86445 1.97502 1.90843 1.92629 1.90079 1.89946 1.84947 1.88013 2.32210 2.08093 1.90025 2.10251 2.28042 1.94977 1.91312 1.91733 1.91621 1.91386 1.85097 1.86384 2.28405 2.13529 1.97409 1.92693 1.95057 1.86924 1.89192 1.84479 2.05089 2.12330 2.10899 1.95239 1.92778 1.95229 1.87752 1.87666 1.87358 2.05802 2.12920 2.09597 2.07122 2.05705 2.15492 2.08632 2.10479 2.09207 2.12401 1.93727 2.22179 0.00995 -3.11605 -0.00042 3.13644 3.13698 -0.00934 -0.00073 3.13681 -3.13808 -0.00055 1.40936 -0.71264 -2.74051 -1.69765 2.46353 0.43565 -3.11474 0.03408 -0.00181 -3.13618 3.11363 -0.02259 0.00138 -3.13484 -3.08019 -0.95221 1.07507 -0.95390 1.17408 -3.08182 1.05478 -3.10043 -1.07315 0.00156 -3.13640 3.13710 -0.00086 3.13394 -0.00621 0.00023 -3.13992 0.99052 3.08132 -1.11611 -2.15697 -0.06617 2.01959 -3.02924 -0.93507 1.11295 1.12774 -3.06127 -1.01325 -0.89932 1.19485 -3.04032 -3.13708 0.00477 -0.00008 -3.14142 -2.87415 0.28412 1.28216 -1.84275 -0.70088 2.45739 -3.14064 0.00135 -0.00048 3.14152 0.00161 -3.14020 -3.14024 0.00114 3.13967 -0.00171 -0.00233 3.13948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000011 0.009796 0.001617 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.884113e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 11 11 11 12 12 13 13 13 14 14 15 16 15 17 31 17 8 10 22 6 7 8 9 18 19 10 12 13 11 20 21 14 17 23 24 15 25 26 27 28 16 29 16 30 1.8338 1.4061 0.9961 1.2501 1.41 1.3978 1.0178 1.5094 1.4529 1.401 1.5538 1.1095 1.1082 1.4402 1.4204 1.5021 1.5413 1.106 1.1052 1.4105 1.5164 1.1101 1.1058 1.4019 1.0938 1.1073 1.1019 1.1074 1.411 1.0953 1.4195 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 8 8 10 6 6 7 5 5 5 9 9 18 5 5 10 4 4 5 6 6 6 11 11 20 4 4 7 9 9 9 17 17 23 7 7 15 8 8 8 26 26 27 10 10 16 1 1 12 14 14 15 2 2 3 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 31 10 22 22 7 8 8 9 18 19 18 19 19 10 12 12 5 13 13 11 20 21 20 21 21 7 14 14 17 23 24 23 24 24 15 25 25 26 27 28 27 28 28 16 29 29 12 16 16 15 30 30 3 11 11 109.0382 109.7861 124.6639 125.55 125.6666 127.4837 106.826 113.1473 109.3392 110.3825 108.9028 108.839 105.969 107.7243 133.0332 119.2414 108.8751 120.4686 130.6556 111.7116 109.6006 109.8577 109.7969 109.6526 106.0633 106.7884 130.8801 122.331 113.1078 110.3861 111.7708 107.0846 108.4125 105.7063 117.5039 121.6553 120.8407 111.8596 110.4463 111.8607 107.5807 107.5279 107.3476 117.9179 122.0033 120.0788 118.6736 117.8638 123.4626 119.5431 120.5868 119.87 121.6855 111.0018 127.3055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 10 10 22 22 8 8 22 22 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 5 18 18 18 19 19 19 5 5 12 12 5 5 10 10 4 4 4 5 5 5 6 6 6 20 20 20 21 21 21 4 4 7 7 9 9 23 23 24 24 7 7 25 25 10 10 29 29 1 1 12 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 17 17 8 8 8 8 10 10 10 10 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 3 11 5 13 5 13 7 14 7 14 9 18 19 9 18 19 10 12 10 12 4 13 4 13 11 20 21 11 20 21 11 20 21 4 14 4 14 15 25 15 25 26 27 28 26 27 28 17 23 24 17 23 24 17 23 24 16 29 16 29 2 3 2 3 2 3 1 16 1 16 15 30 15 30 14 30 14 0.5812 -178.5062 -0.0548 179.6923 179.9014 -0.3514 -0.0137 179.7364 -179.9695 -0.2194 80.768 -40.795 -156.9911 -97.2237 141.2133 25.0172 -178.4425 1.9619 -0.1073 -179.7029 178.3949 -1.3179 0.0993 -179.6134 -176.4674 -54.5455 61.6156 -54.6592 67.2627 -176.5763 60.4341 -177.644 -61.4829 0.0744 -179.702 179.7356 -0.0407 179.5687 -0.3533 0.0102 -179.9119 56.6212 176.4162 -64.0824 -123.6941 -3.8991 115.6023 -173.5579 -53.6028 63.7451 64.6333 -175.4116 -58.0637 -51.5228 68.4323 -174.2199 -179.7284 0.2828 -0.0116 -180.0004 -164.4468 16.5295 73.726 -105.2976 -39.902 141.0744 -179.949 0.074 -0.0263 179.9967 0.0923 -179.9182 -179.9187 0.0708 179.8945 -0.0951 -0.1283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 237.5975999999999 AuxInfo=1/0/N:13,9,6,11,16,14,12,8,15,5,7,10,17,1,4,2,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:31ClOO1NC3CC3C3CC3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s4s7;s9;s7;s8;s10;s1s12;s14s15;s2s3s11;s6;s6;s9;s9;s4;s11;s11;s12;s13;s13;s13;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.861944 0.000000 9.089529 2.236218 0.000000 5.858010 8.052453 6.909570 0.000000 5.301453 6.062867 5.329272 2.289923 0.000000 5.863706 4.845193 4.423102 3.734783 1.485652 0.000000 3.981233 6.887368 6.353481 2.293453 1.444104 2.604563 0.000000 6.254971 6.893572 5.750041 1.416134 1.391575 2.575597 2.286726 0.000000 6.512789 3.610261 2.973777 4.468947 2.488861 1.536847 3.502739 3.311374 0.000000 4.473751 8.064092 7.239963 1.405815 2.321757 3.761662 1.438833 2.290117 4.571663 0.000000 7.395572 2.352480 2.464679 5.945636 3.847861 2.534437 4.829803 4.717832 1.532393 6.015848 0.000000 2.686713 7.019065 6.888726 3.616135 2.619159 3.281122 1.405743 3.676591 4.080106 2.452809 5.171610 0.000000 7.721569 7.006548 5.561421 2.510420 2.604419 3.243858 3.742543 1.477486 3.707279 3.688755 4.919142 5.109108 0.000000 3.991817 9.182926 8.447378 2.553271 3.669715 5.045207 2.493474 3.673065 5.817133 1.408287 7.236285 2.875592 5.013809 0.000000 1.731107 8.248174 8.108200 4.127802 3.795456 4.640893 2.383739 4.598894 5.388366 2.743258 6.509222 1.384200 6.075413 2.424948 0.000000 2.696088 9.251708 8.823971 3.746429 4.229084 5.386819 2.816594 4.626115 6.145447 2.388064 7.434413 2.468374 6.063655 1.384536 1.415603 0.000000 8.428456 1.379819 1.207634 6.856615 4.981019 3.853478 5.944752 5.663459 2.495931 7.015728 1.498122 6.308152 5.679754 8.209961 7.575605 8.443969 0.000000 5.278333 4.918371 4.984455 4.391132 2.136532 1.110486 2.738658 3.432523 2.183542 4.095539 2.754599 2.933850 4.269689 5.211917 4.305743 5.280751 4.190954 0.000000 6.759808 5.127304 4.645795 4.117339 2.139147 1.110040 3.407126 2.817977 2.185410 4.396727 2.788744 4.184912 3.062789 5.731279 5.517206 6.186812 4.112013 1.766477 0.000000 5.891099 3.755507 3.247058 4.505163 2.707946 2.177434 3.307027 3.614611 1.109170 4.370188 2.179045 3.668960 4.273489 5.457298 4.863139 5.649286 2.819064 2.559962 3.101001 0.000000 7.270533 3.982123 2.671681 4.293340 2.746550 2.182301 3.915941 3.087502 1.110302 4.702438 2.179308 4.755441 3.113708 6.003707 5.993312 6.545103 2.660258 3.103763 2.541859 1.765894 0.000000 6.598167 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74380 1.22406 0.97422 1.01004 1.08382 0.92732 1.80240 1.78471 1.80209 0.22717 0.22829 0.22766 0.92112 0.69924 0.91207 0.94156 0.57221 0.96120 1.13233 0.85942 0.95220 0.87341 1.08276 1.17174 1.20888 0.30554 0.39469 0.44022 1.13245 0.85923 0.97475 0.82636 1.20462 1.13896 1.06909 0.40624 0.33614 0.25983 1.15911 0.83114 0.82298 0.74093 0.99984 0.99531 1.13175 0.18695 0.17947 0.41447 1.17423 0.81389 0.74072 0.38447 0.89826 0.88733 0.85276 -0.10669 -0.06792 0.16291 1.17421 0.81415 0.71785 0.68404 0.88068 0.92408 0.88922 0.09816 0.24783 0.14498 1.17429 0.81380 0.75043 0.45661 0.89184 0.91924 0.82509 -0.07220 -0.08105 0.16353 1.17435 0.81400 0.75476 0.35038 0.79775 0.94018 0.83194 -0.02640 0.00584 0.17837 1.17429 0.81422 0.72506 0.62290 0.84886 0.92581 0.88602 0.05747 0.21518 0.11942 1.17431 0.81395 0.75792 0.30093 0.93467 0.81261 0.85122 -0.05724 0.03933 0.16380 1.17421 0.81420 0.72606 0.63923 0.86821 0.94322 0.88704 0.07657 0.21285 0.13201 1.17428 0.81398 0.74435 0.53876 0.90729 0.92210 0.82279 0.12361 0.12540 0.23161 1.17412 0.81432 0.72170 0.70795 0.92588 0.90105 0.93513 0.22145 0.19060 0.22840 1.17430 0.81412 0.74690 0.51691 0.90490 0.92344 0.82081 0.11575 0.08170 0.23939 1.17435 0.81395 0.74897 0.62109 0.94214 0.78762 0.87062 0.04166 -0.03862 0.21327 1.17433 0.81409 0.74978 0.51587 0.91295 0.90852 0.81282 0.12557 0.00468 0.19401 1.17463 0.81388 0.81173 0.21426 0.83418 0.77227 0.84877 0.12114 0.10495 0.13412 0.51332 0.26680 0.51261 0.27632 0.51182 0.25368 0.51096 0.25036 0.50171 0.20067 0.50444 0.25561 0.50478 0.24208 0.51557 0.22768 0.51042 0.25243 0.50921 0.24119 0.50898 0.24265 0.51891 0.24347 0.51430 0.23667 0.47335 0.15333 -0.4513 -3.6677 0.1346 3.6978 -102.3033 -101.3316 -109.3227 -16.1631 -9.5853 -0.7567 2.0159 2.9876 -5.0035 -16.1631 -9.5853 -0.7567 -74.7247 -108.8538 -16.5117 -19.1948 -9.5851 -29.0935 -16.9947 -14.7600 -19.2973 27.4199 -5171.9351 -2178.6730 -371.0914 -700.3280 -89.0760 -475.6306 -74.3883 -71.2716 -92.4096 -1357.8128 -1076.0964 -425.0066 -146.6036 -33.1196 -148.1523 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 0 237.5975999999999 AuxInfo=1/0/N:13,9,6,11,16,14,12,8,15,5,7,10,17,1,4,2,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:31ClOO1NC3CC3C3CC3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s4s7;s9;s7;s8;s10;s1s12;s14s15;s2s3s11;s6;s6;s9;s9;s4;s11;s11;s12;s13;s13;s13;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.714177 0.000000 8.247337 2.320896 0.000000 5.978535 8.368374 7.088376 0.000000 5.424706 6.276884 5.372685 2.286708 0.000000 5.979187 4.966453 4.446316 3.756821 1.509386 0.000000 4.106134 7.012081 6.094351 2.278371 1.452855 2.635579 0.000000 6.386753 7.248580 6.095956 1.410044 1.400960 2.610468 2.291687 0.000000 6.281574 3.769616 2.929806 4.601834 2.556595 1.553752 3.420223 3.537416 0.000000 4.604826 8.274519 7.113940 1.397794 2.336454 3.798618 1.440212 2.297047 4.577385 0.000000 7.177140 2.409334 2.481923 6.067452 3.914991 2.561526 4.785783 4.910322 1.541260 6.037224 0.000000 2.791975 6.988014 6.316284 3.617273 2.635334 3.307832 1.420425 3.695508 3.849144 2.467881 4.993748 0.000000 7.878544 7.502071 6.317699 2.528366 2.638410 3.298754 3.773982 1.502132 4.099526 3.715824 5.262686 5.154806 0.000000 4.117028 9.346811 8.168114 2.554252 3.686134 5.082621 2.497339 3.682125 5.766991 1.410531 7.207334 2.888832 5.040662 0.000000 1.833774 8.212892 7.461109 4.146299 3.830709 4.687138 2.412920 4.634106 5.173536 2.771402 6.332953 1.401914 6.135681 2.445652 0.000000 2.794788 9.311028 8.316345 3.771355 4.265760 5.437994 2.841584 4.661514 6.009053 2.417515 7.326784 2.484926 6.120717 1.411039 1.419490 0.000000 7.967125 1.406115 1.250118 7.090682 5.106236 3.921807 5.879832 5.999120 2.551339 7.058561 1.516372 6.013398 6.269702 8.159338 7.252346 8.237150 0.000000 5.535026 5.021611 4.942844 4.380792 2.149014 1.109456 2.835115 3.405189 2.182188 4.157090 2.753238 3.094081 4.219045 5.296979 4.473930 5.417485 4.207428 0.000000 7.011861 5.136879 4.747781 4.121023 2.161400 1.108242 3.500130 2.788009 2.180460 4.469217 2.797787 4.320433 2.968432 5.825953 5.676255 6.330143 4.171181 1.770772 0.000000 5.457568 4.022074 3.050727 4.658124 2.770388 2.188677 3.153671 3.871327 1.105994 4.343969 2.180223 3.275763 4.716619 5.348432 4.488499 5.399314 2.844204 2.561139 3.095145 0.000000 6.984546 4.103774 2.703339 4.487301 2.828086 2.191386 3.816622 3.403786 1.105182 4.712360 2.177763 4.491801 3.692461 5.942481 5.734505 6.375034 2.740894 3.098070 2.523905 1.766659 0.000000 6.735414 9.244551 7.855265 1.017758 3.262115 4.689177 3.264485 2.157892 5.499882 2.154974 6.963954 4.549648 2.788397 2.922437 4.908386 4.288486 7.937770 5.354159 4.934240 5.586499 5.260909 0.000000 8.017840 2.752143 3.071198 6.314291 4.204024 2.765438 5.297762 5.022441 2.190844 6.480778 1.110098 5.685014 5.094307 7.747121 7.069180 7.996551 2.126208 3.012919 2.543446 3.102602 2.580346 7.153744 0.000000 6.774250 2.515111 3.254897 6.498925 4.244641 2.865019 4.911768 5.419303 2.205090 6.279451 1.105770 4.847976 5.943672 7.356255 6.156495 7.294428 2.140406 2.605594 3.223833 2.533183 3.108249 7.454710 1.766248 0.000000 2.920362 6.230490 5.858369 4.479402 2.988776 3.136081 2.201048 4.270790 3.516865 3.473491 4.389923 1.093761 5.625094 3.982332 2.175739 3.470627 5.405367 2.658783 4.179772 2.905541 4.361140 5.460406 5.142514 4.053549 0.000000 8.409373 8.455762 7.383809 2.841223 3.374949 4.097120 4.372026 2.172796 5.090168 4.113992 6.189109 5.758047 1.107273 5.333068 6.641774 6.496731 7.273904 4.875959 3.658676 5.716466 4.763800 2.837117 5.929231 6.799052 6.291698 0.000000 8.222315 6.756706 5.771399 3.437775 2.800867 2.913399 4.166563 2.151039 3.661502 4.444927 4.579770 5.435527 1.101888 5.832297 6.579202 6.774935 5.609062 3.841219 2.278143 4.485874 3.278098 3.843656 4.235228 5.295666 5.701789 1.782489 0.000000 8.395426 7.743621 6.280842 2.890595 3.335139 4.006111 4.354552 2.172916 4.465123 4.137963 5.659077 5.732912 1.107413 5.371320 6.636357 6.517264 6.444849 5.025485 3.754121 5.016775 3.808475 2.926602 5.538332 6.467145 6.247973 1.786341 1.779943 0.000000 4.971775 10.316177 9.019017 2.908640 4.531120 5.992934 3.496947 4.238395 6.684879 2.196983 8.162870 3.984059 5.426375 1.095273 3.440829 2.177109 9.086115 6.283869 6.647817 6.308464 6.745801 2.891637 8.659617 8.375568 5.077469 5.580370 6.340428 5.640591 0.000000 2.900278 10.252708 9.252289 4.709180 5.358271 6.521034 3.934519 5.701329 7.049970 3.419289 8.345074 3.460685 7.134707 2.181021 2.180968 1.093450 9.205087 6.459843 7.420121 6.380414 7.412071 5.091509 9.049711 8.273185 4.352227 7.460358 7.832035 7.488218 2.516382 0.000000 9.346260 0.996148 2.390832 9.054857 7.051144 5.812600 7.754759 7.968109 4.501589 8.970161 3.275576 7.721014 8.183515 10.009749 8.892464 9.966541 1.970605 5.939549 5.996988 4.662855 4.681386 9.901145 3.621904 3.468907 6.988136 9.171376 7.459312 8.318868 10.956129 10.880058 0.000000 0.4840952 0.2118141 0.1564199 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= 197 197 198 198 198 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 45548 LenC2= 7868 LenP2D= 25567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.51D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 199 199 199 199 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1167.69077314203 -1167.71995883647 -0.029185694449 -1167.96705892952 -0.247100093047 -1167.74936699579 0.217691933731 -1168.04325960517 -0.293892609374 -1168.05945411806 -0.016194512896 -1168.06123555726 -0.001781439201 -1168.06137187378 -0.000136316520 -1168.06137807937 -0.000006205588 -1168.06138862345 -0.000010544074 -1168.06138853893 0.000000084519 -1168.06138871677 -0.000000177841 -1168.06138892429 -0.000000207525 -1168.06138893717 -0.000000012876 -1168.06138893881 -0.000000001640 -1168.06138893885 -0.000000000046 -1168.06138893890 -0.000000000042 -1168.06138894 17 1.164081007743e+03 -5.189849255125e+03 1.634935805292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77567428e-01 -1.44298616e+00 5.29518926e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 8 8 7 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 1 1 0.010116684 0.045048664 0.007953148 -0.012032032 0.026756612 0.012259579 -0.001975330 -0.050646847 -0.049173948 -0.011173040 0.023103783 0.009964944 0.010722701 0.000871749 0.002204910 -0.003389578 0.000486151 0.006067233 0.002447499 -0.013465146 -0.005032941 0.012365692 0.001852602 -0.002859766 -0.001402908 -0.002915808 -0.002579314 -0.000731744 -0.007000477 -0.002097115 0.006663544 0.001931327 0.007220742 -0.009543570 -0.003792092 0.002946512 -0.010413377 -0.008347577 0.001296971 -0.007475582 -0.017179572 -0.001614135 0.002398599 -0.022393817 -0.006841679 0.005567082 0.012077257 0.001038388 -0.001614295 0.036468168 0.036984665 -0.000813178 -0.000829876 -0.001712448 -0.002720925 0.000523926 -0.001215202 -0.000282693 -0.000185475 0.001849175 -0.000371062 0.001632886 0.002525421 0.006602327 -0.012397569 -0.005959575 0.000758622 -0.001085187 -0.003193879 -0.002921500 -0.004484333 -0.004436884 -0.001512649 0.004073485 0.001744450 0.002752067 -0.003778800 0.001249023 -0.000041024 0.001033020 0.000408394 -0.000819309 -0.002135549 -0.003671479 0.005498163 -0.002729997 -0.002860126 0.002228719 0.001542068 -0.000456493 0.001112098 -0.004033575 -0.002008568 0.050646847 0.012360196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1168.07446210940 -1168.07457675406 -0.000114644665 -1168.07457729741 -0.000000543341 -1168.07456757992 0.000009717490 -1168.07456418491 0.000003395010 -1168.07456817150 -0.000003986589 -1168.07456814940 0.000000022093 -1168.07456824641 -0.000000097013 -1168.07456825003 -0.000000003612 -1168.07456825013 -0.000000000102 -1168.07456825014 -0.000000000007 -1168.07456825016 -0.000000000020 -1168.07456825 12 1.163318983348e+03 -5.162049244997e+03 1.621494704244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.688546 -18.811610 -18.769393 -14.044697 -10.040430 -9.953472 -9.946527 -9.942229 -9.920447 -9.915031 -9.912439 -9.910485 -9.910156 -9.909699 -9.906854 -9.902301 -9.901243 -9.167588 -6.993256 -6.979576 -6.979448 -1.017472 -0.937565 -0.901958 -0.793448 -0.748674 -0.743624 -0.720335 -0.692088 -0.671242 -0.653722 -0.626156 -0.584179 -0.552752 -0.537181 -0.527735 -0.503979 -0.488570 -0.447453 -0.442208 -0.432521 -0.420434 -0.413986 -0.405805 -0.401343 -0.393931 -0.384765 -0.376763 -0.364966 -0.360198 -0.355699 -0.346223 -0.338655 -0.329814 -0.322068 -0.319351 -0.316038 -0.303394 -0.292026 -0.277768 -0.261681 -0.256290 -0.247312 -0.235244 -0.195156 -0.181701 -0.053021 -0.049754 -0.016186 -0.004343 0.020485 0.037468 0.047519 0.066307 0.082118 0.103447 0.107608 0.116035 0.123412 0.125479 0.128660 0.136605 0.141812 0.148384 0.154262 0.161345 0.165650 0.170560 0.177880 0.185533 0.194536 0.198021 0.201365 0.220116 0.233840 0.237238 0.242756 0.245741 0.253386 0.261118 0.273566 0.276124 0.283138 0.292656 0.300716 0.308898 0.318029 0.331299 0.337357 0.349719 0.353175 0.361096 0.364112 0.367074 0.370905 0.385849 0.393118 0.396320 0.400862 0.411643 0.416677 0.426789 0.437679 0.446694 0.453386 0.459607 0.464278 0.481280 0.493018 0.503141 0.529803 0.532752 0.549042 0.570677 0.579448 0.588329 0.597602 0.605612 0.615085 0.626763 0.641078 0.655190 0.660369 0.703261 0.708315 0.710223 0.736384 0.772941 0.791322 0.798953 0.812530 0.823740 0.836683 0.849649 0.858307 0.890661 0.894665 0.906135 0.936833 0.948328 0.954164 0.976782 1.009125 1.011781 1.041115 1.050805 1.059580 1.066046 1.092716 1.109763 1.119420 1.134681 1.152006 1.176517 1.193531 1.209387 1.272305 1.294700 1.326790 1.345566 1.420186 1.449834 1.474155 1.558045 1.676882 5.889109 5.922426 5.925184 8.832294 22.305239 22.399960 22.484796 22.548079 22.561859 22.587055 22.622475 22.655134 22.664738 22.672848 22.699955 22.756479 22.804261 31.506989 41.448358 41.521759 217.736080 137.016902 29.116229 29.117222 22.044961 15.957881 15.956633 15.956228 15.953826 15.955962 15.955314 15.955849 15.955478 15.953336 15.953102 15.957147 15.953974 15.957876 21.398076 20.479200 20.497537 20.497309 2.511072 2.858563 1.807889 1.939556 1.830550 1.898256 1.561174 1.579445 1.683758 1.776811 1.656682 1.613053 1.689246 1.610462 1.662471 1.428873 1.311349 1.485527 1.394436 1.310709 1.435291 2.089866 1.468370 1.064742 1.397232 1.391072 1.280651 1.185165 1.290040 1.422482 1.895119 1.437352 1.810280 1.630247 1.376985 1.381535 1.444559 1.190942 2.391107 1.834083 2.380072 1.238338 2.436288 1.583503 1.404248 2.262265 1.461789 1.671133 2.636678 1.635176 1.547220 1.261174 1.105167 1.047651 1.139144 1.414238 1.301117 1.556945 1.469434 1.346007 1.235077 1.111354 1.575984 1.556016 1.353028 1.222354 1.447928 1.530817 1.404483 1.368124 1.431355 1.212316 1.217482 1.385497 1.328152 1.729873 1.339160 1.499115 1.427446 1.592349 1.324656 1.650912 1.576698 1.845075 1.414903 1.775595 1.480969 1.418339 1.571679 1.749800 1.921909 1.885104 1.851397 1.610010 1.994107 1.950750 2.038917 1.823171 2.099913 2.046219 2.378276 2.078961 1.986891 1.663481 2.221533 2.246665 2.443551 3.039315 1.838229 2.246649 1.947043 2.395238 2.142577 2.095286 2.736268 2.047339 2.122929 2.914095 2.615430 2.152341 2.603931 3.130299 3.076261 2.731235 2.889202 2.470081 2.831517 2.715163 2.684365 2.764336 2.876568 2.509785 2.702443 2.812320 2.876327 2.878469 2.786387 2.812733 3.002222 2.920584 2.954758 2.899868 2.775172 2.789276 2.655771 2.856633 2.609462 2.956091 2.853699 2.720754 2.982317 2.844293 2.734202 2.879392 2.890722 2.904111 2.794591 2.712512 2.799545 2.984231 3.249516 3.596998 4.782032 5.177241 16.519978 16.516693 16.579563 34.867105 57.408294 57.404731 57.410198 57.410722 57.410168 57.408486 57.394784 57.391790 57.386788 57.391213 57.398804 57.391905 57.384306 80.072383 105.855049 105.843111 561.933849 1.163318983348D+03 PT4008.400S Fri Jan 5 17:02:21 2018 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 Cl O O N 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 H H -0.043017 -0.421185 -0.207670 -0.461952 0.260029 -0.575206 0.158439 0.178824 -0.389219 0.208495 -0.473618 -0.404171 -0.820600 -0.338227 -0.175045 -0.212620 0.170065 0.219882 0.211065 0.234492 0.238673 0.297616 0.239959 0.253140 0.256753 0.237141 0.249606 0.248371 0.237621 0.249032 0.373328 0.00000 -9.95347 -9.94653 -9.94223 -9.92045 -9.91503 -9.91244 -9.91048 -9.91016 -9.90970 -9.90685 -9.90230 -9.90124 -9.16759 -6.99326 -6.97958 -6.97945 -1.01747 -0.93756 -0.90196 -0.79345 -0.74867 -0.74362 -0.72034 -0.69209 -0.67124 -0.65372 -0.62616 -0.58418 -0.55275 -0.53718 -0.52774 -0.50398 -0.48857 -0.44745 -0.44221 -0.43252 -0.42043 -0.41399 -0.40580 -0.40134 -0.39393 -0.38477 -0.37676 -0.36497 -0.36020 -0.35570 -0.34622 -0.33865 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74383 1.22403 0.97452 1.01042 1.08517 0.93058 1.80269 1.78256 1.80242 0.22750 0.22899 0.22796 0.92053 0.66496 0.91244 0.97169 0.59444 0.98472 1.13239 0.85936 0.95540 0.89029 1.05593 1.19875 1.18573 0.28381 0.44373 0.41278 1.13255 0.85916 0.97830 0.85231 1.23529 1.08329 1.05515 0.43580 0.39037 0.20829 1.15911 0.83115 0.82311 0.74147 1.00290 0.98639 1.13581 0.18657 0.16782 0.42139 1.17427 0.81393 0.73946 0.41104 0.89013 0.88132 0.84813 -0.10225 -0.08365 0.17724 1.17424 0.81416 0.71732 0.69230 0.87150 0.91934 0.88788 0.10472 0.21881 0.15204 1.17430 0.81382 0.74908 0.47415 0.88784 0.91628 0.82231 -0.07730 -0.08417 0.17381 1.17438 0.81402 0.75446 0.37386 0.79437 0.93754 0.82411 -0.01286 -0.00507 0.19024 1.17430 0.81423 0.72476 0.62378 0.84707 0.92168 0.88718 0.06989 0.21158 0.10694 1.17430 0.81397 0.75883 0.29224 0.93761 0.81414 0.85005 -0.05498 0.03111 0.16581 1.17424 0.81420 0.72711 0.63615 0.87152 0.92965 0.88848 0.08852 0.20093 0.13936 1.17432 0.81399 0.74527 0.55752 0.90368 0.91655 0.81179 0.13245 0.10977 0.23414 1.17416 0.81433 0.72123 0.71397 0.92593 0.88689 0.93103 0.22613 0.18509 0.22242 1.17433 0.81416 0.74540 0.53341 0.90269 0.91362 0.81514 0.12471 0.07337 0.24413 1.17449 0.81396 0.74591 0.65809 0.93399 0.73776 0.86042 0.00801 -0.03144 0.21596 1.17437 0.81413 0.75043 0.53127 0.90879 0.90299 0.80515 0.11432 0.00808 0.20752 1.17473 0.81392 0.81092 0.24803 0.80771 0.72551 0.87487 0.11643 0.15772 0.09551 0.51257 0.27472 0.51421 0.28517 0.51290 0.25362 0.51133 0.25251 0.49407 0.20274 0.50538 0.24835 0.50708 0.24001 0.51225 0.23056 0.50738 0.25641 0.50928 0.24576 0.50694 0.24938 0.51427 0.25262 0.51187 0.23838 0.47322 0.15034 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 Cl O O N 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 H H -0.089436 -0.418152 -0.230500 -0.455722 0.250380 -0.552312 0.149906 0.154950 -0.381396 0.216932 -0.470164 -0.399475 -0.801188 -0.340954 -0.117143 -0.217045 0.174655 0.212708 0.200626 0.233482 0.236150 0.303184 0.246269 0.252916 0.257190 0.236207 0.244951 0.243674 0.233115 0.249753 0.376439 0.00000 -1.91731767e-01 -1.91187928e+00 2.90217429e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4873 -4.8595 0.7377 4.9393 -97.6702 -99.3046 -113.6286 -14.3594 -9.9247 0.8579 5.8642 4.2299 -10.0941 -14.3594 -9.9247 0.8579 -75.0435 -133.8747 1.8759 -28.5344 -30.5602 -26.3676 1.3778 -25.5074 -14.5510 17.0474 -4783.4739 -2434.0148 -398.6172 -483.6461 -10.3338 -353.5142 1.6273 -46.1808 3.1616 -1272.2165 -1104.2339 -477.8813 -76.4121 -3.8119 -59.2956 0 -1168.0745683 3.91E-9 2.213E-5 4.3599224,3.1448275,-7.5047499,-10.6758467,-7.3787532,0.6378228 C01 [X(C13H14Cl1N1O2)] -0.1917318 -1.9118793 0.2902174 @ 0.000000261 -0.000011680 -0.000002530 0.000026629 -0.000024869 -0.000022785 0.000025335 0.000010464 0.000031193 -0.000045261 0.000001412 -0.000103223 0.000015714 0.000023332 -0.000029383 -0.000004921 0.000009433 -0.000004567 -0.000025924 -0.000041719 0.000007081 0.000014095 -0.000013460 0.000047771 0.000005999 -0.000012116 0.000020511 -0.000001953 0.000026148 0.000035533 -0.000018986 -0.000032743 0.000015347 0.000028683 0.000010107 -0.000007982 0.000002082 0.000018480 -0.000022905 0.000012096 0.000014162 -0.000020793 -0.000016466 0.000036216 0.000013047 0.000011381 -0.000026488 -0.000017569 -0.000068504 0.000017816 -0.000023095 -0.000007739 -0.000002022 0.000009634 0.000004733 -0.000008616 0.000002080 -0.000013014 0.000000229 -0.000008090 0.000004811 0.000007270 0.000004556 0.000033288 -0.000009987 0.000057683 0.000011791 0.000017014 0.000002715 0.000009845 0.000007667 -0.000000177 0.000003865 0.000002599 0.000002190 -0.000002310 -0.000010387 -0.000002701 0.000000075 -0.000009706 0.000002340 -0.000003894 0.000001866 -0.000005664 -0.000006348 -0.000012669 -0.000004526 -0.000001116 0.000009067 0.000000428 0.000005754 0.000003181 0.000023881 237.5975999999999 AuxInfo=1/0/N:13,9,6,11,16,14,12,8,15,5,7,10,17,1,4,2,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:31ClOO1NC3CC3C3CC3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s4s7;s9;s7;s8;s10;s1s12;s14s15;s2s3s11;s6;s6;s9;s9;s4;s11;s11;s12;s13;s13;s13;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000229314 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H14ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.5975999999999 0 1 AuxInfo=1/0/N:13,9,6,11,16,14,12,8,15,5,7,10,17,1,4,2,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:31ClOO1NC3CC3C3CC3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s4s7;s9;s7;s8;s10;s1s12;s14s15;s2s3s11;s6;s6;s9;s9;s4;s11;s11;s12;s13;s13;s13;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4189.inp" -scrdir="/scratch/" chk=000229314-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 000229314 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 35 16 16 14 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 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 1.0078250 1.0078250 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 1 1 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 (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| 0.000155 0.000051 0.093140 0.030959 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.593126e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1209.1609494562 206 476 206 66 66 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 31 31 31 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 0 237.5975999999999 AuxInfo=1/0/N:13,9,6,11,16,14,12,8,15,5,7,10,17,1,4,2,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:31ClOO1NC3CC3C3CC3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s4s7;s9;s7;s8;s10;s1s12;s14s15;s2s3s11;s6;s6;s9;s9;s4;s11;s11;s12;s13;s13;s13;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.714177 0.000000 8.247338 2.320895 0.000000 5.978536 8.368374 7.088376 0.000000 5.424707 6.276883 5.372685 2.286709 0.000000 5.979187 4.966453 4.446316 3.756821 1.509386 0.000000 4.106135 7.012080 6.094351 2.278371 1.452855 2.635579 0.000000 6.386754 7.248580 6.095956 1.410044 1.400960 2.610468 2.291687 0.000000 6.281575 3.769616 2.929807 4.601833 2.556594 1.553751 3.420222 3.537416 0.000000 4.604826 8.274518 7.113940 1.397794 2.336455 3.798618 1.440212 2.297047 4.577385 0.000000 7.177141 2.409334 2.481923 6.067451 3.914990 2.561526 4.785782 4.910322 1.541260 6.037224 0.000000 2.791975 6.988014 6.316285 3.617273 2.635335 3.307832 1.420425 3.695508 3.849144 2.467881 4.993748 0.000000 7.878545 7.502071 6.317699 2.528366 2.638410 3.298754 3.773982 1.502132 4.099525 3.715825 5.262685 5.154806 0.000000 4.117029 9.346811 8.168114 2.554252 3.686135 5.082621 2.497339 3.682125 5.766990 1.410531 7.207333 2.888832 5.040663 0.000000 1.833775 8.212892 7.461109 4.146299 3.830710 4.687137 2.412920 4.634106 5.173536 2.771401 6.332953 1.401914 6.135681 2.445651 0.000000 2.794789 9.311028 8.316346 3.771355 4.265760 5.437994 2.841584 4.661514 6.009052 2.417515 7.326784 2.484926 6.120717 1.411038 1.419490 0.000000 7.967125 1.406115 1.250119 7.090682 5.106236 3.921807 5.879832 5.999121 2.551340 7.058562 1.516372 6.013399 6.269702 8.159339 7.252347 8.237151 0.000000 5.535026 5.021610 4.942844 4.380793 2.149013 1.109456 2.835115 3.405190 2.182188 4.157089 2.753238 3.094081 4.219046 5.296979 4.473930 5.417485 4.207428 0.000000 7.011862 5.136879 4.747782 4.121023 2.161400 1.108243 3.500130 2.788009 2.180460 4.469218 2.797786 4.320433 2.968433 5.825954 5.676255 6.330144 4.171181 1.770773 0.000000 5.457569 4.022074 3.050728 4.658124 2.770388 2.188676 3.153671 3.871328 1.105994 4.343969 2.180222 3.275763 4.716619 5.348432 4.488499 5.399315 2.844205 2.561139 3.095145 0.000000 6.984546 4.103774 2.703340 4.487301 2.828086 2.191386 3.816622 3.403786 1.105182 4.712360 2.177763 4.491801 3.692460 5.942481 5.734505 6.375035 2.740895 3.098070 2.523905 1.766659 0.000000 6.735414 9.244551 7.855265 1.017758 3.262115 4.689177 3.264485 2.157892 5.499882 2.154975 6.963954 4.549648 2.788397 2.922437 4.908386 4.288485 7.937771 5.354159 4.934241 5.586500 5.260909 0.000000 8.017840 2.752143 3.071199 6.314291 4.204024 2.765439 5.297762 5.022442 2.190844 6.480779 1.110098 5.685014 5.094307 7.747122 7.069181 7.996552 2.126208 3.012920 2.543446 3.102602 2.580347 7.153744 0.000000 6.774250 2.515111 3.254897 6.498925 4.244641 2.865019 4.911768 5.419303 2.205090 6.279451 1.105770 4.847977 5.943672 7.356255 6.156495 7.294428 2.140406 2.605595 3.223833 2.533182 3.108249 7.454710 1.766248 0.000000 2.920363 6.230489 5.858369 4.479403 2.988777 3.136081 2.201048 4.270791 3.516865 3.473491 4.389922 1.093762 5.625095 3.982332 2.175740 3.470628 5.405367 2.658783 4.179772 2.905540 4.361140 5.460406 5.142515 4.053549 0.000000 8.409375 8.455762 7.383810 2.841224 3.374949 4.097121 4.372027 2.172796 5.090168 4.113993 6.189109 5.758047 1.107274 5.333069 6.641775 6.496732 7.273904 4.875960 3.658676 5.716467 4.763800 2.837117 5.929232 6.799052 6.291699 0.000000 8.222316 6.756705 5.771399 3.437775 2.800867 2.913399 4.166563 2.151039 3.661501 4.444927 4.579769 5.435527 1.101888 5.832298 6.579202 6.774935 5.609062 3.841219 2.278143 4.485874 3.278097 3.843656 4.235228 5.295665 5.701789 1.782489 0.000000 8.395426 7.743620 6.280842 2.890594 3.335139 4.006111 4.354551 2.172915 4.465123 4.137963 5.659076 5.732912 1.107413 5.371320 6.636356 6.517264 6.444849 5.025485 3.754121 5.016776 3.808475 2.926602 5.538333 6.467144 6.247973 1.786340 1.779943 0.000000 4.971775 10.316177 9.019018 2.908640 4.531121 5.992934 3.496947 4.238395 6.684879 2.196983 8.162870 3.984059 5.426376 1.095273 3.440829 2.177109 9.086116 6.283869 6.647818 6.308464 6.745801 2.891637 8.659618 8.375568 5.077469 5.580371 6.340428 5.640591 0.000000 2.900278 10.252707 9.252289 4.709180 5.358271 6.521034 3.934519 5.701329 7.049969 3.419289 8.345074 3.460685 7.134708 2.181020 2.180968 1.093450 9.205088 6.459843 7.420121 6.380413 7.412071 5.091509 9.049711 8.273185 4.352227 7.460358 7.832035 7.488218 2.516383 0.000000 9.346261 0.996148 2.390833 9.054857 7.051144 5.812600 7.754760 7.968109 4.501589 8.970161 3.275576 7.721014 8.183515 10.009749 8.892465 9.966541 1.970605 5.939549 5.996988 4.662855 4.681386 9.901145 3.621903 3.468906 6.988136 9.171376 7.459312 8.318868 10.956130 10.880058 0.000000 C13H14ClNO2 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 0 237.5975999999999 AuxInfo=1/0/N:13,9,6,11,16,14,12,8,15,5,7,10,17,1,4,2,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:31ClOO1NC3CC3C3CC3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s4s7;s9;s7;s8;s10;s1s12;s14s15;s2s3s11;s6;s6;s9;s9;s4;s11;s11;s12;s13;s13;s13;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4840952 0.2118141 0.1564199 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= 9045 NPrTT= 45548 LenC2= 7868 LenP2D= 25567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.51D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1167.71542802531 -1167.69653277655 0.018895248759 -1167.94588308948 -0.249350312926 -1167.60496581139 0.340917278088 -1168.03683868726 -0.431872875869 -1168.07019801658 -0.033359329326 -1168.07431145364 -0.004113437059 -1168.07449096878 -0.000179515137 -1168.07450340461 -0.000012435833 -1168.07450683046 -0.000003425843 -1168.07457564448 -0.000068814020 -1168.07457567271 -0.000000028230 -1168.07457570476 -0.000000032052 -1168.07457594103 -0.000000236268 -1168.07457594806 -0.000000007036 -1168.07457594882 -0.000000000751 -1168.07457594889 -0.000000000073 -1168.07457594889 0.000000000002 -1168.07457594891 -0.000000000022 -1168.07457595 19 1.163318997034e+03 -5.162049258579e+03 1.621494736139e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 402653184 MDV= 175201272 LenX= 175201272 LenY= 175158395 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747209. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.62D-15 1.04D-09 XBig12= 4.02D+02 1.20D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.62D-15 1.04D-09 XBig12= 1.03D+02 3.04D+00. 93 vectors produced by pass 2 Test12= 9.62D-15 1.04D-09 XBig12= 6.58D-01 1.05D-01. 93 vectors produced by pass 3 Test12= 9.62D-15 1.04D-09 XBig12= 5.23D-04 2.18D-03. 64 vectors produced by pass 4 Test12= 9.62D-15 1.04D-09 XBig12= 6.53D-08 2.10D-05. 9 vectors produced by pass 5 Test12= 9.62D-15 1.04D-09 XBig12= 6.74D-12 3.08D-07. 3 vectors produced by pass 6 Test12= 9.62D-15 1.04D-09 XBig12= 1.51D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 448 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.906 -19.138 198.766 18.684 9.540 103.382 311.659 -41.393 388.318 52.483 37.826 194.068 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1813.200S Fri Jan 5 17:10:25 2018 -100.68854 -18.81161 -18.76939 -14.04470 -10.04043 -9.95347 -9.94653 -9.94223 -9.92045 -9.91503 -9.91244 -9.91048 -9.91015 -9.90970 -9.90685 -9.90231 -9.90124 -9.16759 -6.99325 -6.97957 -6.97945 -1.01747 -0.93756 -0.90196 -0.79345 -0.74867 -0.74363 -0.72034 -0.69209 -0.67124 -0.65372 -0.62616 -0.58418 -0.55275 -0.53718 -0.52773 -0.50398 -0.48857 -0.44745 -0.44221 -0.43252 -0.42043 -0.41398 -0.40580 -0.40134 -0.39393 -0.38476 -0.37676 -0.36497 -0.36020 -0.35570 -0.34622 -0.33865 -0.32981 -0.32207 -0.31935 -0.31604 -0.30339 -0.29202 -0.27777 -0.26168 -0.25629 -0.24731 -0.23524 -0.19516 -0.18170 -0.05302 -0.04975 -0.01618 -0.00434 0.02049 0.03747 0.04752 0.06630 0.08213 0.10345 0.10761 0.11604 0.12341 0.12549 0.12866 0.13661 0.14182 0.14838 0.15426 0.16134 0.16565 0.17057 0.17789 0.18553 0.19455 0.19802 0.20136 0.22013 0.23386 0.23724 0.24275 0.24574 0.25338 0.26112 0.27356 0.27613 0.28314 0.29267 0.30072 0.30889 0.31803 0.33131 0.33737 0.34973 0.35316 0.36110 0.36411 0.36709 0.37091 0.38585 0.39313 0.39634 0.40087 0.41165 0.41666 0.42678 0.43769 0.44669 0.45342 0.45960 0.46429 0.48128 0.49302 0.50312 0.52979 0.53276 0.54905 0.57067 0.57945 0.58833 0.59761 0.60562 0.61508 0.62676 0.64109 0.65520 0.66036 0.70324 0.70834 0.71023 0.73638 0.77293 0.79129 0.79895 0.81252 0.82375 0.83668 0.84964 0.85830 0.89066 0.89467 0.90615 0.93683 0.94832 0.95417 0.97678 1.00915 1.01178 1.04111 1.05080 1.05958 1.06604 1.09271 1.10977 1.11941 1.13467 1.15201 1.17652 1.19351 1.20939 1.27231 1.29471 1.32680 1.34556 1.42019 1.44985 1.47417 1.55805 1.67688 5.88910 5.92241 5.92520 8.83230 22.30524 22.39996 22.48480 22.54808 22.56187 22.58706 22.62247 22.65514 22.66474 22.67285 22.69996 22.75648 22.80426 31.50699 41.44836 41.52176 217.73608 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 Cl O O N 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 H H -0.089449 -0.418145 -0.230478 -0.455701 0.250378 -0.552185 0.149960 0.154840 -0.381307 0.216844 -0.470156 -0.399485 -0.801162 -0.340925 -0.117165 -0.217042 0.174625 0.212664 0.200610 0.233448 0.236143 0.303190 0.246262 0.252916 0.257197 0.236204 0.244962 0.243680 0.233088 0.249749 0.376444 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 Cl O O N C C C C C C C C C C C C C -0.089449 -0.041701 -0.230478 -0.152511 0.250378 -0.138911 0.149960 0.154840 0.088284 0.216844 0.029022 -0.142288 -0.076317 -0.107838 -0.117165 0.032707 0.174625 0.00000 -3.74439227e-01 1.88181396e+00 -3.08540702e-01 1.91905994e+02 -1.91381034e+01 1.98766213e+02 1.86844726e+01 9.54018037e+00 1.03382334e+02 -5.6830 -0.0029 -0.0026 -0.0012 3.2779 6.7996 12.6587 17.5767 48.7429 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7765 17.1866 48.7369 75.9653 78.4659 85.1775 97.6558 138.1994 163.6172 182.0592 203.0583 255.3731 276.8794 308.4037 343.7224 344.2416 378.8742 426.5914 461.1787 500.0316 505.0007 508.5066 542.6367 581.5456 584.6919 618.5694 646.7576 663.6953 671.4544 736.4980 744.7933 765.7201 792.6220 819.9233 857.1065 866.4545 869.1759 924.0307 925.1972 982.6321 1012.4067 1041.3163 1046.1837 1051.4924 1070.5568 1084.6306 1120.2768 1141.4948 1163.3334 1230.2909 1233.3692 1240.9485 1255.0517 1275.6144 1285.0231 1300.5426 1307.3589 1337.1594 1366.8999 1397.1090 1411.9900 1428.4711 1439.8122 1453.3401 1466.6487 1468.1051 1472.1634 1476.9512 1487.2376 1573.0158 1594.5156 1632.0409 1668.6177 2964.5150 2969.1636 2977.8626 3007.0633 3013.0284 3038.2709 3040.5000 3073.3334 3097.3620 3139.7536 3160.0937 3174.8167 3509.0113 3604.8580 10.0098 8.1846 5.4346 3.1919 3.1486 1.7229 1.1924 5.0303 4.2995 4.7210 5.6649 3.6582 3.1153 4.5189 6.0328 6.9040 6.0381 2.8965 3.6089 1.2606 2.7542 2.3055 4.2512 3.4907 3.6799 4.5800 1.3823 5.0377 5.9453 1.2476 3.8233 4.3977 1.5440 1.9254 3.0914 1.5894 3.9276 2.8068 1.3560 1.5429 3.4961 1.5796 2.2134 2.4369 2.3651 2.4866 1.7890 1.3953 1.8660 1.3771 1.3822 2.1304 1.2864 1.5182 1.2919 1.5553 3.3716 1.6065 1.8145 1.7389 2.2216 2.8320 1.0847 4.3084 1.1597 1.0788 2.3536 1.3390 1.1278 7.1735 6.8092 6.8367 8.3026 1.0602 1.0393 1.0646 1.0629 1.0967 1.0981 1.0954 1.1030 1.0951 1.0898 1.0928 1.0956 1.0639 1.0804 0.0008 0.0014 0.0076 0.0109 0.0114 0.0074 0.0067 0.0566 0.0678 0.0922 0.1376 0.1406 0.1407 0.2532 0.4199 0.4820 0.5107 0.3106 0.4522 0.1857 0.4138 0.3512 0.7375 0.6956 0.7412 1.0325 0.3407 1.3074 1.5793 0.3987 1.2496 1.5192 0.5715 0.7626 1.3381 0.7030 1.7482 1.4120 0.6839 0.8777 2.1113 1.0092 1.4273 1.5874 1.5970 1.7236 1.3228 1.0712 1.4879 1.2281 1.2389 1.9329 1.1939 1.4555 1.2569 1.5500 3.3953 1.6923 1.9975 1.9998 2.6096 3.4047 1.3248 5.3616 1.4697 1.3699 3.0054 1.7209 1.4697 10.4580 10.2001 10.7289 13.6200 5.4896 5.3985 5.5622 5.6630 5.8663 5.9722 5.9666 6.1385 6.1902 6.3299 6.4295 6.5063 7.7182 8.2723 0.9548 1.0770 1.4825 0.4417 1.1862 0.0682 0.2677 0.8203 0.3487 0.6682 0.4092 1.8768 0.8319 0.3571 2.1756 3.3348 2.2376 6.5266 28.1220 78.4937 17.9721 36.6959 6.6565 30.3978 8.0938 8.0339 120.0608 0.0391 14.1586 14.8368 10.1188 9.9439 51.4033 0.7280 8.5146 19.5162 4.0031 28.0037 1.4119 1.2073 142.9359 22.7772 21.6764 68.8680 15.4722 59.3611 24.0979 1.4550 3.5984 6.7734 4.4654 17.7456 0.7405 41.2369 4.7029 21.5132 32.8027 17.0103 35.6683 5.5166 51.7834 28.4849 22.0404 3.0543 6.0237 16.4049 65.3540 15.9961 16.4454 6.1743 32.5267 2.1461 200.6520 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