Gaussian 09 GINC-KIMIK2072 CBGUSER 000227161 EM64L-G09RevD.01 8-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 305.0939999999998 0 1 AuxInfo=1/0/N:20,21,16,17,13,12,18,19,14,15,10,7,8,5,9,6,11,1,2,4,3/E:(7,8)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:36ClClO1NC3C3C3C3C3C3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5;s8;s6s7;s3s6s9;s5;s7s12;s4;s4;s8;s9;s1s14;s2s15;s16;s17s20;s10;s12;s14;s14;s15;s15;s13;s16;s17;s18;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1205.inp" -scrdir="/scratch/" chk=000227161.chk nprocshared=4 mem=3800MB #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 000227161 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 35 35 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 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 3 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R36 R37 R38 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 18 19 11 7 14 15 6 8 12 10 11 10 13 9 16 11 17 22 13 23 28 18 24 25 19 26 27 20 29 21 30 31 32 33 34 21 35 36 1.7813 1.7813 1.2113 1.4128 1.4482 1.4482 1.4057 1.447 1.3835 1.3803 1.4781 1.3949 1.4081 1.4057 1.3836 1.4782 1.3802 1.0815 1.4007 1.085 1.0846 1.5206 1.0995 1.0953 1.5206 1.0993 1.0956 1.4006 1.0848 1.3949 1.0835 1.0941 1.0947 1.0941 1.0947 1.4083 1.0871 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 7 14 6 6 8 5 5 10 4 4 10 5 5 9 8 8 11 6 6 7 3 3 6 5 5 13 7 7 12 4 4 4 18 18 24 4 4 4 19 19 26 8 8 20 9 9 21 1 1 1 14 14 31 2 2 2 15 15 33 16 16 21 17 17 20 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 14 15 15 8 12 12 10 11 11 10 13 13 9 16 16 11 17 17 7 22 22 6 9 9 13 23 23 12 28 28 18 24 25 24 25 25 19 26 27 26 27 27 20 29 29 21 30 30 14 31 32 31 32 32 15 33 34 33 34 34 21 35 35 20 36 36 120.3404 120.3428 119.3135 109.1402 119.5995 131.2603 123.2924 107.6015 129.106 119.6852 119.4745 120.8403 109.1482 131.2528 119.599 107.5981 123.3027 129.0991 116.8882 118.2973 124.8039 126.7575 126.7305 106.5119 118.258 121.576 120.1653 121.1216 123.3278 115.5374 111.0292 108.3249 113.5926 107.5569 112.7673 102.9921 111.016 108.4856 113.3976 107.6517 112.5774 103.1846 118.251 121.648 120.1009 116.8854 122.0132 121.1013 111.4277 107.2212 107.4359 111.5761 111.2478 107.714 111.4232 107.2317 107.4488 111.5976 111.2025 107.7209 121.1327 119.5223 119.345 120.8291 119.7367 119.4342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 14 14 15 15 7 7 7 15 15 15 7 7 7 14 14 14 8 8 12 12 6 6 12 12 6 6 8 8 5 5 11 11 5 5 10 10 4 4 13 13 4 4 10 10 5 5 16 16 5 5 9 9 8 8 17 17 8 8 11 11 5 5 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 8 8 29 29 9 9 30 30 16 16 35 35 4 4 4 4 4 4 4 4 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 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 13 13 13 13 9 9 9 9 16 16 16 16 11 11 11 11 17 17 17 17 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 13 10 13 18 24 25 18 24 25 19 26 27 19 26 27 10 11 10 11 9 16 9 16 13 23 13 23 7 22 7 22 3 9 3 9 6 22 6 22 12 28 12 28 11 17 11 17 20 29 20 29 3 6 3 6 21 30 21 30 7 28 7 28 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 21 35 21 35 20 36 20 36 17 36 17 36 179.9528 0.0135 -0.7103 179.3504 89.7657 -152.3446 -38.574 -89.578 28.3117 142.0823 89.783 -152.1211 -38.1234 -90.8733 27.2226 141.2203 -179.9791 -0.0177 -0.0089 179.9525 0.0223 -179.9591 -179.9432 0.0754 0.0147 -179.6848 179.9773 0.2778 -0.0094 -178.8831 -179.962 1.1644 179.9545 0.0071 -0.0872 179.9655 -179.9169 -1.1248 0.0216 178.8137 179.9225 -1.4621 -0.0161 178.5993 -0.0173 -179.9818 179.9666 0.0021 179.9783 -0.0102 -0.0015 -179.99 -179.9409 0.0064 0.0208 179.9682 -0.0092 179.9933 -179.9656 0.0369 -0.0026 -178.7205 179.7012 0.9834 179.6353 -60.5495 59.7699 61.2803 -178.9045 -58.5852 -51.5817 68.2335 -171.4471 179.639 -60.5209 59.7908 61.0388 -179.1211 -58.8093 -52.0113 67.8288 -171.8595 0.0086 -179.9977 179.9972 -0.0091 0.0161 -179.9983 -179.9864 -0.0008 -0.0163 179.998 179.99 0.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 216 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 36 36 36 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= 13530 NPrTT= 67645 LenC2= 11296 LenP2D= 35631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.81D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00472 0.00495 0.01054 0.01057 0.01179 0.01183 0.01526 0.01716 0.01847 0.01875 0.01908 0.01930 0.01974 0.02013 0.02026 0.02069 0.02074 0.02084 0.02189 0.02202 0.02203 0.02236 0.02247 0.02260 0.02498 0.04151 0.04408 0.04954 0.05502 0.05513 0.05615 0.05839 0.05863 0.09164 0.09288 0.12735 0.12838 0.14871 0.15652 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16010 0.16040 0.16177 0.19354 0.21891 0.21981 0.22265 0.22380 0.22496 0.22621 0.23103 0.23847 0.24368 0.24581 0.24885 0.25000 0.25003 0.25063 0.25175 0.27211 0.27645 0.29786 0.30312 0.33495 0.33646 0.33749 0.33958 0.34191 0.34279 0.34311 0.34345 0.34565 0.34849 0.35152 0.35219 0.35398 0.35469 0.35539 0.35610 0.35968 0.37124 0.38435 0.38494 0.38762 0.40913 0.42318 0.42799 0.43377 0.44545 0.45651 0.45891 0.47493 0.47776 0.48308 0.48391 0.53268 0.92196 RFO step: Lambda=-1.09836525D-06. 1 2 0.00103653 0.00000061 0.00000095 0.00000091 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 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.57099 3.56838 2.38619 2.66641 2.78411 2.78736 2.69246 2.80546 2.65452 2.63760 2.85326 2.71180 2.70744 2.70342 2.65768 2.83881 2.65116 2.06727 2.67383 2.07031 2.06699 2.91310 2.08624 2.08654 2.91284 2.08670 2.08590 2.68590 2.07010 2.68157 2.06943 2.07732 2.07869 2.07734 2.07901 2.67663 2.07115 2.06926 2.11971 2.12135 2.04207 1.89513 2.06798 2.32007 2.14564 1.90084 2.23669 2.10967 2.11631 2.05720 1.89278 2.30000 2.09041 1.90159 2.12616 2.25544 2.07838 2.06885 2.13594 2.21742 2.23134 1.83443 2.08767 2.11901 2.07649 2.12947 2.09709 2.05661 1.93565 1.90536 1.93707 1.90354 1.92053 1.85983 1.94102 1.90190 1.93750 1.90130 1.91950 1.86044 2.06941 2.11868 2.09509 2.06532 2.09782 2.12004 1.90721 1.85000 1.84896 1.96420 1.95862 1.92785 1.90351 1.84996 1.84872 1.96732 1.95802 1.92901 2.11796 2.08249 2.08273 2.09711 2.09644 2.08964 3.09358 -0.04764 -0.05961 3.08236 1.47353 -2.71184 -0.66694 -1.65697 0.44084 2.48575 1.49145 -2.69558 -0.65178 -1.66124 0.43491 2.47871 3.13889 0.00327 -0.00296 -3.13858 -0.00182 3.13982 3.14008 -0.00146 -0.00376 -3.13909 3.13749 0.00217 0.00639 -3.13036 3.14080 0.00404 3.13838 -0.00341 0.00316 -3.13862 3.13893 -0.00770 -0.00303 3.13353 3.13763 -0.00883 -0.00360 3.13314 -0.00037 -3.14147 3.14118 0.00008 -3.14141 -0.00011 0.00023 3.14154 -3.13952 0.00227 0.00154 -3.13986 -0.00032 3.14104 -3.14131 0.00004 0.00707 -3.12977 -3.14064 0.00571 -3.11574 -1.06555 1.12192 1.06854 3.11873 -0.97698 -0.96571 1.08448 -3.01123 3.10794 -1.12561 1.06543 1.01144 3.06107 -1.03107 -1.02168 1.02795 -3.06419 -0.00030 3.14124 3.14158 -0.00006 0.00025 -3.14149 -3.14110 0.00035 0.00006 -3.14139 -3.14148 0.00025 0.00001 0.00001 -0.00041 0.00041 -0.00013 -0.00016 0.00004 -0.00006 0.00003 0.00013 0.00009 -0.00011 -0.00002 0.00004 0.00007 0.00016 0.00003 0.00001 0.00013 0.00001 -0.00003 -0.00013 0.00008 0.00007 -0.00012 0.00008 0.00009 0.00002 0.00003 0.00003 0.00002 0.00003 0.00006 0.00003 0.00007 0.00005 0.00001 0.00003 0.00010 -0.00007 -0.00003 0.00004 0.00000 -0.00004 -0.00004 -0.00001 0.00005 -0.00010 0.00007 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00004 0.00001 0.00002 0.00002 -0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00006 -0.00006 -0.00006 0.00001 0.00000 0.00003 0.00007 -0.00006 -0.00003 0.00002 -0.00001 0.00001 0.00006 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00005 -0.00004 -0.00003 0.00002 0.00004 -0.00004 0.00003 -0.00005 -0.00001 0.00005 0.00001 -0.00004 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00004 0.00001 0.00002 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 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 -0.00038 -0.00037 -0.00024 0.00001 -0.00016 -0.00017 0.00001 -0.00016 0.00002 0.00002 -0.00007 -0.00021 -0.00018 -0.00004 0.00000 0.00000 -0.00005 0.00000 0.00005 -0.00003 0.00002 -0.00015 0.00014 -0.00007 -0.00013 0.00012 -0.00006 -0.00004 -0.00002 -0.00003 -0.00004 0.00004 -0.00001 0.00004 0.00000 0.00002 -0.00003 0.00000 -0.00013 -0.00011 0.00024 0.00003 0.00007 -0.00010 -0.00003 -0.00003 0.00007 -0.00007 -0.00020 0.00027 0.00003 -0.00002 -0.00001 -0.00004 0.00004 0.00000 -0.00013 -0.00001 0.00014 0.00001 -0.00002 0.00001 -0.00006 0.00002 0.00004 -0.00012 0.00018 -0.00006 -0.00003 0.00017 -0.00006 0.00023 0.00001 -0.00032 -0.00001 0.00018 -0.00007 0.00018 0.00003 -0.00032 0.00000 0.00003 -0.00004 -0.00005 0.00010 -0.00006 0.00014 0.00009 0.00008 0.00003 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0.00019 0.00028 0.00009 -0.00005 -0.00004 -0.00008 0.00006 0.00002 0.00001 -0.00019 0.00018 0.00006 0.00002 -0.00009 -0.00010 -0.00004 0.00015 -0.00013 0.00054 -0.00041 -0.00008 -0.00006 0.00006 0.00017 0.00082 -0.00096 0.00003 0.00010 -0.00007 0.00005 0.00074 -0.00088 0.00001 0.00005 -0.00006 -0.00004 0.00029 -0.00025 0.00028 -0.00029 -0.00010 0.00020 0.00026 -0.00039 0.00022 -0.00041 0.00001 0.00047 0.00008 -0.00042 -0.00003 0.00019 -0.00016 0.00004 0.00012 -0.00016 -0.00049 -0.00046 -0.00007 -0.00004 0.00056 0.00069 -0.00048 0.00016 0.00028 -0.00088 0.00001 0.00015 -0.00091 0.00042 0.00056 -0.00050 -0.00056 -0.00076 -0.00019 -0.00038 0.00002 0.00039 -0.00042 -0.00005 -0.00005 0.00001 0.00043 0.00049 0.00018 0.00021 0.00041 0.00045 -0.00133 0.00116 -0.00154 0.00095 0.00009 0.00005 0.00006 0.00003 -0.00033 -0.00033 -0.00030 -0.00030 0.00072 0.00050 0.00041 0.00018 -0.00048 -0.00030 -0.00008 0.00011 0.00137 -0.00115 0.00162 -0.00090 -0.00017 0.00003 -0.00045 -0.00024 0.00029 0.00029 0.00024 0.00024 0.00051 0.00045 0.00030 0.00052 0.00047 0.00032 0.00111 0.00105 0.00090 -0.00060 -0.00068 -0.00080 -0.00077 -0.00085 -0.00097 -0.00015 -0.00023 -0.00035 -0.00003 0.00007 -0.00020 -0.00011 0.00007 0.00010 -0.00014 -0.00011 0.00003 0.00000 -0.00006 -0.00009 3.57084 3.56823 2.38556 2.66736 2.78366 2.78683 2.69254 2.80514 2.65457 2.63785 2.85344 2.71135 2.70723 2.70345 2.65779 2.83924 2.65115 2.06729 2.67414 2.07032 2.06688 2.91253 2.08654 2.08676 2.91231 2.08699 2.08617 2.68589 2.07017 2.68158 2.06945 2.07739 2.07885 2.07742 2.07920 2.67675 2.07115 2.06934 2.12001 2.12095 2.04218 1.89528 2.06809 2.31982 2.14547 1.90078 2.23693 2.10920 2.11651 2.05748 1.89287 2.29994 2.09037 1.90151 2.12621 2.25546 2.07839 2.06866 2.13612 2.21749 2.23136 1.83434 2.08757 2.11897 2.07663 2.12935 2.09763 2.05620 1.93557 1.90530 1.93713 1.90371 1.92135 1.85888 1.94104 1.90200 1.93743 1.90135 1.92024 1.85956 2.06943 2.11873 2.09503 2.06529 2.09811 2.11979 1.90749 1.84971 1.84885 1.96440 1.95889 1.92746 1.90373 1.84955 1.84873 1.96779 1.95810 1.92859 2.11793 2.08269 2.08257 2.09714 2.09656 2.08949 3.09308 -0.04810 -0.05968 3.08232 1.47409 -2.71115 -0.66742 -1.65681 0.44113 2.48486 1.49146 -2.69543 -0.65269 -1.66082 0.43547 2.47821 3.13833 0.00251 -0.00315 -3.13897 -0.00180 3.14021 3.13965 -0.00152 -0.00381 -3.13908 3.13793 0.00266 0.00657 -3.13015 3.14121 0.00449 3.13705 -0.00224 0.00162 -3.13767 3.13902 -0.00764 -0.00297 3.13355 3.13730 -0.00915 -0.00389 3.13284 0.00035 -3.14098 3.14158 0.00025 3.14129 -0.00041 0.00016 -3.14154 -3.13814 0.00112 0.00316 -3.14076 -0.00049 3.14107 3.14143 -0.00020 0.00736 -3.12948 -3.14040 0.00594 -3.11523 -1.06510 1.12222 1.06907 3.11920 -0.97666 -0.96461 1.08553 -3.01033 3.10734 -1.12629 1.06463 1.01067 3.06022 -1.03205 -1.02183 1.02772 -3.06455 -0.00033 3.14131 3.14137 -0.00018 0.00031 -3.14139 -3.14124 0.00024 0.00009 -3.14139 -3.14154 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000408 0.000057 0.003979 0.001037 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.158154e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 18 19 11 7 14 15 6 8 12 10 11 10 13 9 16 11 17 22 13 23 28 18 24 25 19 26 27 20 29 21 30 31 32 33 34 21 35 36 1.8897 1.8883 1.2627 1.411 1.4733 1.475 1.4248 1.4846 1.4047 1.3958 1.5099 1.435 1.4327 1.4306 1.4064 1.5022 1.4029 1.094 1.4149 1.0956 1.0938 1.5415 1.104 1.1042 1.5414 1.1042 1.1038 1.4213 1.0954 1.419 1.0951 1.0993 1.1 1.0993 1.1002 1.4164 1.096 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 7 14 6 6 8 5 5 10 4 4 10 5 5 9 8 8 11 6 6 7 3 3 6 5 5 13 7 7 12 4 4 4 18 18 24 4 4 4 19 19 26 8 8 20 9 9 21 1 1 1 14 14 31 2 2 2 15 15 33 16 16 21 17 17 20 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 14 15 15 8 12 12 10 11 11 10 13 13 9 16 16 11 17 17 7 22 22 6 9 9 13 23 23 12 28 28 18 24 25 24 25 25 19 26 27 26 27 27 20 29 29 21 30 30 14 31 32 31 32 32 15 33 34 33 34 34 21 35 35 20 36 36 121.4503 121.5445 117.002 108.583 118.4867 132.9303 122.936 108.9101 128.1529 120.8752 121.2558 117.8689 108.4484 131.78 119.7716 108.9532 121.8198 129.227 119.0823 118.5366 122.3805 127.0489 127.8461 105.1049 119.6146 121.4103 118.9741 122.0098 120.1545 117.8351 110.9048 109.1692 110.9857 109.0646 110.038 106.5606 111.212 108.971 111.0107 108.9367 109.9793 106.5956 118.5686 121.3915 120.04 118.3344 120.1965 121.4691 109.2752 105.9971 105.9374 112.5402 112.2209 110.4576 109.0629 105.9948 105.924 112.7192 112.1862 110.524 121.3504 119.3181 119.3315 120.1553 120.117 119.7278 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 14 14 15 15 7 7 7 15 15 15 7 7 7 14 14 14 8 8 12 12 6 6 12 12 6 6 8 8 5 5 11 11 5 5 10 10 4 4 13 13 4 4 10 10 5 5 16 16 5 5 9 9 8 8 17 17 8 8 11 11 5 5 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 8 8 29 29 9 9 30 30 16 16 35 4 4 4 4 4 4 4 4 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 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 13 13 13 13 9 9 9 9 16 16 16 16 11 11 11 11 17 17 17 17 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 13 10 13 18 24 25 18 24 25 19 26 27 19 26 27 10 11 10 11 9 16 9 16 13 23 13 23 7 22 7 22 3 9 3 9 6 22 6 22 12 28 12 28 11 17 11 17 20 29 20 29 3 6 3 6 21 30 21 30 7 28 7 28 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 21 35 21 35 20 36 20 36 17 36 17 177.2488 -2.7293 -3.4156 176.6063 84.427 -155.3771 -38.2128 -94.9375 25.2584 142.4227 85.4541 -154.4453 -37.3442 -95.1821 24.9186 142.0197 179.8451 0.1873 -0.1697 -179.8275 -0.1045 179.8984 179.9132 -0.0839 -0.2157 -179.8567 179.7652 0.1242 0.3661 -179.3567 179.9544 0.2316 179.8158 -0.1952 0.1811 -179.8299 179.8474 -0.441 -0.1738 179.5379 179.7728 -0.5057 -0.206 179.5155 -0.0213 -179.9932 179.9762 0.0043 180.0102 -0.0064 0.0134 -180.0033 -179.8811 0.13 0.088 -179.9009 -0.0181 179.9681 180.0163 0.0025 0.405 -179.3227 -179.9453 0.327 -178.5189 -61.0516 64.2815 61.223 178.6903 -55.9766 -55.3313 62.136 -172.5309 178.072 -64.4926 61.0449 57.951 175.3864 -59.0761 -58.5382 58.8972 -175.5653 -0.0174 179.9799 179.999 -0.0036 0.0141 -179.9941 -179.972 0.0199 0.0036 -179.9883 -179.9938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.0939999999998 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0.97445 0.84325 1.35280 1.08725 0.96240 0.39281 0.20052 0.32276 1.15904 0.83119 0.80376 0.72305 0.94458 0.95908 1.20927 0.04701 0.08852 0.40638 1.17422 0.81369 0.75270 0.40183 0.92353 0.92677 0.81159 -0.11879 -0.18919 0.18291 1.17426 0.81357 0.75056 0.46429 0.93832 0.91606 0.79248 -0.04311 -0.19479 0.19665 1.17436 0.81397 0.76783 0.27359 0.83548 0.94608 0.81267 -0.10310 -0.20974 0.16009 1.17428 0.81365 0.75816 0.39592 0.93225 0.93095 0.77937 -0.11571 -0.14204 0.18207 1.17425 0.81368 0.75186 0.42759 0.93522 0.91219 0.80797 -0.03001 -0.21734 0.19653 1.17421 0.81386 0.74409 0.58805 0.93592 0.94220 0.79927 0.14636 0.21984 0.23295 1.17449 0.81353 0.79444 0.28327 0.94885 0.87467 0.70777 0.48113 0.11029 0.16451 1.17432 0.81394 0.74834 0.56379 0.92932 0.94021 0.77082 0.12067 0.16843 0.22904 1.17427 0.81404 0.74671 0.53081 0.93558 0.91182 0.80758 0.10315 0.12000 0.25211 1.17425 0.81422 0.73378 0.62144 0.89106 0.86857 0.90741 0.15794 0.11492 0.12513 1.17425 0.81422 0.73367 0.62437 0.94837 0.81244 0.90638 0.19834 0.07280 0.12703 1.17430 0.81400 0.74978 0.53611 0.92658 0.93774 0.78450 0.05579 0.19648 0.23595 1.17434 0.81395 0.75505 0.55873 0.93543 0.94903 0.75398 0.06959 0.21209 0.21112 1.17433 0.81410 0.73334 0.75875 0.88382 0.83718 0.93014 0.21430 0.14745 0.14565 1.17433 0.81410 0.73315 0.75991 0.95523 0.76992 0.92642 0.28698 0.07314 0.14391 1.17442 0.81407 0.75917 0.51474 0.93418 0.92015 0.75354 0.06159 0.07594 0.22363 1.17437 0.81413 0.75470 0.51541 0.94637 0.90347 0.77443 0.15271 -0.02266 0.22537 0.51751 0.18614 0.52099 0.22750 0.51694 0.23155 0.51621 0.22735 0.51706 0.23175 0.51583 0.22102 0.52062 0.23553 0.52118 0.22940 0.51766 0.19670 0.51383 0.19121 0.51384 0.21401 0.51386 0.18763 0.51400 0.21752 0.51963 0.24667 0.51956 0.24137 0.0415 3.4508 0.9798 3.5874 -129.2432 -150.8822 -137.2167 7.5934 1.0545 1.8440 9.8708 -11.7681 1.8973 7.5934 1.0545 1.8440 384.0973 64.8339 -3.1444 148.4310 -4.2913 6.1966 56.7838 0.7557 14.5863 -5.2113 -9955.2989 -3474.7091 -359.0946 175.9526 -57.1008 49.9829 108.1665 -25.7368 60.1044 -2533.2947 -1786.5432 -609.3914 109.8557 17.0396 3.0638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.0939999999998 AuxInfo=1/0/N:20,21,16,17,13,12,18,19,14,15,10,7,8,5,9,6,11,1,2,4,3/E:(7,8)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:36ClClO1NC3C3C3C3C3C3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5;s8;s6s7;s3s6s9;s5;s7s12;s4;s4;s8;s9;s1s14;s2s15;s16;s17s20;s10;s12;s14;s14;s15;s15;s13;s16;s17;s18;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.329756 0.000000 9.424362 6.346281 0.000000 4.150427 4.150619 5.537229 0.000000 7.174457 7.276585 3.607684 4.279485 0.000000 7.269650 6.103585 2.484267 3.736383 1.424791 0.000000 4.953986 4.988742 4.552037 1.411005 2.868537 2.440196 0.000000 8.589495 8.434335 3.611043 5.735830 1.484585 2.362662 4.327241 0.000000 9.424764 8.154704 2.485725 6.120212 2.365320 2.391354 4.782065 1.430586 0.000000 6.329593 4.848565 3.134198 2.475559 2.478032 1.395757 1.435025 3.702385 3.758889 0.000000 8.746030 6.714263 1.262719 5.085182 2.388336 1.509880 3.888099 2.387322 1.502235 2.613743 0.000000 6.025483 7.375378 4.864065 3.779564 1.404712 2.431546 2.490737 2.649149 3.750535 2.854352 3.710701 0.000000 4.789785 6.360131 5.229256 2.478190 2.437131 2.783572 1.432714 3.882342 4.741657 2.456441 4.278454 1.414928 0.000000 2.805441 4.980743 6.950534 1.473287 5.194673 4.955863 2.516107 6.678994 7.277714 3.833129 6.391859 4.338249 2.923858 0.000000 5.007527 2.800518 5.512424 1.475007 5.212789 4.315265 2.518776 6.571517 6.663096 2.920135 5.395481 5.009034 3.836117 2.513862 0.000000 9.325100 9.795919 4.881883 6.891399 2.638964 3.745120 5.485615 1.406385 2.454087 5.040958 3.718282 3.378442 4.767844 7.674549 7.848422 0.000000 10.805869 9.286960 3.165444 7.506929 3.705666 3.770801 6.180993 2.476123 1.402931 5.108452 2.624978 5.048057 6.119383 8.680000 7.981296 2.868755 0.000000 1.889688 5.966881 7.621173 2.483484 5.690473 5.584521 3.286507 7.133157 7.811331 4.573156 7.015787 4.744615 3.431437 1.541544 3.373295 8.034713 9.195731 0.000000 6.005787 1.888304 5.624355 2.489346 5.735580 4.749728 3.303771 7.005492 6.970734 3.443712 5.656198 5.659232 4.592558 3.380467 1.541408 8.303475 8.223843 4.594344 0.000000 10.726439 10.761560 5.248503 8.151537 3.873565 4.737663 6.740634 2.431021 2.796429 6.111304 4.281685 4.771810 6.138999 9.020783 8.998781 1.421316 2.457483 9.392027 9.384399 0.000000 11.398336 10.543877 4.561128 8.423224 4.291609 4.756435 7.039231 2.830897 2.423135 6.147138 3.870463 5.458585 6.711956 9.467268 9.063966 2.474097 1.419027 9.910833 9.357309 1.416414 0.000000 6.821838 4.034986 2.913410 2.759959 3.450246 2.145628 2.222038 4.501895 4.248860 1.093951 2.860074 3.947095 3.469454 4.228123 2.608796 5.890462 5.483005 5.014515 2.952329 6.832794 6.671404 0.000000 6.230443 8.391452 5.786322 4.645853 2.185763 3.440143 3.469970 2.990706 4.311408 3.949584 4.574047 1.095562 2.168893 4.948918 5.967546 3.251671 5.466433 5.213540 6.628914 4.668689 5.603720 5.042575 0.000000 2.976397 4.547380 7.587048 2.111286 6.150113 5.781912 3.381369 7.629433 8.140841 4.556089 7.154252 5.360794 3.954687 1.103993 2.571606 8.666916 9.535049 2.169546 3.144671 9.994638 10.384778 4.748807 5.986665 0.000000 2.936503 5.708266 7.197896 2.134222 5.017312 5.024554 2.710595 6.470345 7.221928 4.097566 6.502906 3.990765 2.657024 1.104152 3.373571 7.338369 8.614328 2.182186 3.961948 8.717221 9.282700 4.676017 4.437061 1.769983 0.000000 4.589451 2.937788 6.524259 2.110439 6.157761 5.331333 3.379093 7.545686 7.684092 3.947926 6.428690 5.823609 4.554154 2.567433 1.104232 8.790061 9.006096 3.134604 2.167946 9.972136 10.074385 3.648651 6.711995 2.317114 3.590712 0.000000 5.725057 2.959141 4.838940 2.135780 5.040143 3.974383 2.710030 6.286490 6.205997 2.648105 4.863126 5.078014 4.094843 3.371527 1.103812 7.616051 7.462225 3.949307 2.181060 8.673278 8.614758 2.088825 6.099516 3.593123 4.232499 1.770305 0.000000 3.940972 6.802169 6.319263 2.726764 3.413590 3.877135 2.196245 4.787748 5.763702 3.455663 5.369109 2.154927 1.093802 2.574421 4.196541 5.495781 7.119193 2.912567 4.999477 6.905461 7.609226 4.393850 2.456383 3.616103 2.063318 4.709719 4.643621 0.000000 8.958612 10.216604 5.793879 6.980377 2.971103 4.293408 5.617501 2.186982 3.458400 5.448543 4.573855 3.242451 4.652095 7.567337 8.089996 1.095448 3.964070 7.846479 8.608929 2.186093 3.461564 6.405231 2.765565 8.588771 7.120552 8.971588 7.970334 5.189375 0.000000 11.495494 9.301075 2.994571 7.987498 4.533191 4.300395 6.739512 3.465239 2.170924 5.522915 2.911846 5.921442 6.871475 9.255046 8.278405 3.963718 1.095096 9.809745 8.434804 3.458660 2.198941 5.693518 6.441005 10.047116 9.275471 9.304131 7.671066 7.914298 5.059091 0.000000 2.433981 6.623994 7.302308 2.786679 5.072117 5.153163 3.111699 6.449579 7.222007 4.358035 6.580375 4.077053 2.935001 2.209959 3.875408 7.256963 8.577748 1.099269 5.171253 8.611596 9.198384 4.966498 4.451267 3.104294 2.569801 3.854228 4.245801 2.417266 7.020514 9.253883 0.000000 2.433609 5.660855 7.760805 2.807354 6.263845 5.965649 3.767744 7.684114 8.217145 4.858164 7.299999 5.484876 4.198955 2.206557 3.234148 8.668192 9.580082 1.099995 4.584525 9.975897 10.386547 5.098995 6.050934 2.512058 3.108682 2.723549 3.665731 3.865308 8.570811 10.106332 1.806555 0.000000 6.686794 2.432709 4.812558 2.822482 5.155185 4.108242 3.163967 6.309497 6.177344 2.964827 4.873398 5.273027 4.420774 3.922009 2.212056 7.617508 7.377508 5.201882 1.099281 8.621847 8.525817 2.442004 6.272218 3.900413 4.308861 3.103677 2.551031 5.004543 8.001708 7.556916 5.608747 5.320738 0.000000 5.703076 2.432283 6.533761 2.788377 6.261020 5.447251 3.750389 7.578069 7.681420 4.179834 6.459650 5.993236 4.841308 3.224175 2.206135 8.802148 8.959362 4.579814 1.100165 9.942303 10.018809 3.882183 6.864717 2.728544 3.650290 2.528881 3.109460 5.048723 9.005275 9.237537 5.289773 4.687757 1.807431 0.000000 11.393332 11.810094 6.338283 9.065788 4.797247 5.771382 7.657724 3.423329 3.892387 7.125583 5.376401 5.525895 6.929589 9.844917 9.984002 2.178741 3.445513 10.163403 10.387256 1.096004 2.174481 7.888177 5.236392 10.839393 9.473765 10.938881 9.693193 7.599560 2.506380 4.360990 9.338153 10.792647 9.636009 10.901515 0.000000 12.487011 11.454885 5.315780 9.489824 5.385209 5.795359 8.114009 3.925756 3.420659 7.176248 4.792557 6.548573 7.806956 10.554445 10.083605 3.459746 2.184493 10.994082 10.340260 2.177950 1.095006 7.637232 6.657253 11.463917 10.374086 11.098946 9.597021 8.700857 4.355777 2.540182 10.273962 11.451552 9.480474 11.020450 2.496299 0.000000 0.3412904 0.1238470 0.0928960 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= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13530 NPrTT= 67645 LenC2= 11196 LenP2D= 35190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.05D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1705.40343421209 -1705.46383590022 -0.060401688132 -1705.59508802768 -0.131252127454 -1705.05043347636 0.544654551313 -1705.61950194919 -0.569068472826 -1705.67811794282 -0.058615993631 -1705.67920917842 -0.001091235602 -1705.67944005738 -0.000230878961 -1705.67947364677 -0.000033589390 -1705.67947875440 -0.000005107632 -1705.67966450124 -0.000185746841 -1705.67967088539 -0.000006384150 -1705.67966994530 0.000000940090 -1705.67967097288 -0.000001027576 -1705.67967100652 -0.000000033639 -1705.67967100695 -0.000000000429 -1705.67967100707 -0.000000000122 -1705.67967100711 -0.000000000036 -1705.67967100707 0.000000000035 -1705.67967101 19 1.700744146560e+03 -7.553052203969e+03 2.377130050677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218302 IEndB= 218302 NGot= 498073600 MDV= 497937731 LenX= 497937731 LenY= 497871754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63205066e-02 1.35764767e+00 3.85477255e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 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 1 1 1 -0.025827980 0.028951228 0.008948931 -0.014909045 -0.034870541 -0.010533429 -0.004136528 -0.078295598 -0.021996901 0.019397302 0.004569443 0.000882029 -0.003508182 0.004401569 0.001399219 0.000903232 0.003092589 0.000276526 -0.038453899 0.004884119 0.001933529 0.007771855 0.003307302 0.000757407 -0.008025199 -0.004642137 -0.001273466 0.016855811 -0.011394430 -0.001736648 0.004616490 0.042329562 0.012189542 -0.003263826 0.005360205 0.001794303 0.008604568 0.015193359 0.002346533 -0.017735309 -0.009505168 0.005904615 -0.017858959 0.002251657 -0.006890536 0.001472255 0.012853169 0.003641842 0.003880407 -0.006179458 -0.001822449 0.022413355 -0.014237458 -0.014233409 0.015432170 0.019937856 0.015574857 0.010210645 0.000429599 -0.000009149 0.016469694 0.006767312 0.001717371 -0.004108659 -0.006228999 -0.001753532 0.001450728 0.006542604 0.001834393 -0.005745461 -0.002957155 0.001191829 0.006536647 0.004585626 0.000413028 -0.006135034 0.001170240 -0.001746513 0.007389520 -0.002430317 -0.000034432 -0.007827587 0.000582036 0.000287078 -0.001796443 0.006966666 0.001986444 -0.000061881 -0.007491408 -0.002098664 0.005102648 0.001398473 -0.000986603 -0.001755384 -0.004344769 -0.001862749 0.005231375 0.000146178 0.001160109 -0.003231992 0.003546873 0.001925923 0.004551130 0.003775306 0.001006942 0.006091535 -0.000465532 -0.000193969 0.078295598 0.013102785 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1705.70375344681 -1705.70393848175 -0.000185034949 -1705.70393821142 0.000000270335 -1705.70407400179 -0.000135790367 -1705.70407788227 -0.000003880484 -1705.70407479996 0.000003082307 -1705.70407908662 -0.000004286658 -1705.70407928201 -0.000000195387 -1705.70407928450 -0.000000002492 -1705.70407928534 -0.000000000842 -1705.70407928534 -0.000000000001 -1705.70407928536 -0.000000000015 -1705.70407929 12 1.699170357667e+03 -7.483020728732e+03 2.343058367938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218302 IEndB= 218302 NGot= 498073600 MDV= 497937731 LenX= 497937731 LenY= 497871754 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.701033 -100.697439 -18.763518 -14.053596 -9.993490 -9.974173 -9.972447 -9.969420 -9.967652 -9.965740 -9.931071 -9.926531 -9.925258 -9.925035 -9.924596 -9.923962 -9.923108 -9.921838 -9.920848 -9.918374 -9.918284 -9.179627 -9.176031 -7.005356 -7.001809 -6.991824 -6.991561 -6.988218 -6.987921 -0.953518 -0.899955 -0.819773 -0.788845 -0.786963 -0.776023 -0.738415 -0.712407 -0.702033 -0.689117 -0.682352 -0.643586 -0.615974 -0.596430 -0.593985 -0.562199 -0.547058 -0.534249 -0.516253 -0.492359 -0.472485 -0.469636 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15.958025 15.952491 15.954215 15.952517 15.954635 15.956138 15.951910 15.950877 15.954212 15.954671 15.956020 15.951444 21.398431 21.398433 20.479891 20.479831 20.497478 20.497834 20.497484 20.497899 2.650198 1.790115 1.527653 2.140433 1.854932 2.168488 1.634381 1.884639 1.868753 1.699838 1.806236 1.962616 1.611562 1.676642 1.677371 1.566707 1.533793 1.375669 1.315109 1.263798 1.295976 1.446821 1.186970 1.115763 1.435769 1.453353 1.355545 1.345963 1.241528 1.367571 1.125118 1.297820 1.462318 1.955399 1.911759 1.571870 1.397318 1.490832 1.497738 1.209920 1.522544 1.322376 1.533168 1.510907 1.341698 2.288475 2.292102 2.284646 2.297240 1.350385 1.235913 1.361873 2.333457 1.558722 1.731989 1.446593 2.206437 1.762514 2.421839 1.657255 1.801671 1.178196 1.105095 1.518452 1.221726 1.223919 1.197661 1.455584 1.785598 1.537206 1.501174 1.160136 1.829680 1.221521 1.244605 1.269785 1.213865 1.334191 1.440768 1.189639 1.297746 1.244034 1.592082 1.636419 1.798622 1.477847 1.139135 1.476957 1.538203 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16.520780 16.527857 16.560539 16.560886 34.762484 34.769023 57.414192 57.407669 57.408746 57.407380 57.412571 57.385273 57.400717 57.402665 57.388345 57.406083 57.409991 57.401017 57.389974 57.393376 57.405101 57.386932 57.385581 80.070407 105.842099 561.714306 561.729097 1.699170357667D+03 PT2957.500S Mon Jan 8 05:22:25 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 32 33 34 35 36 Cl Cl 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 H H H -0.002329 0.001489 -0.127879 -0.171896 0.320726 0.191702 0.528773 0.291099 0.228051 -0.596747 -0.352970 -0.458871 -0.396066 -0.408704 -0.411886 -0.411225 -0.433314 -0.639066 -0.637087 -0.231428 -0.238293 0.296343 0.251511 0.251511 0.256436 0.251193 0.263147 0.243849 0.249425 0.285644 0.294960 0.272148 0.298506 0.268479 0.233698 0.239071 0.00000 -9.97417 -9.97245 -9.96942 -9.96765 -9.96574 -9.93107 -9.92653 -9.92526 -9.92503 -9.92460 -9.92396 -9.92311 -9.92184 -9.92085 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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 34 H 1S 2S 35 H 1S 2S 36 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 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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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22404 0.97401 1.01227 1.08227 0.92831 1.79416 1.79189 1.80130 0.22841 0.22858 0.22785 0.80953 0.78063 0.90008 0.80413 0.76753 0.95492 0.74383 1.22404 0.97402 1.01224 1.08288 0.92759 1.79962 1.78685 1.80086 0.22797 0.22895 0.22785 0.87918 0.71669 0.89491 0.90848 0.66881 0.94387 1.13255 0.85912 0.97941 0.86316 1.34625 1.05565 0.95729 0.40511 0.21794 0.34020 1.15910 0.83117 0.80490 0.73835 0.93814 0.94893 1.20116 0.03971 0.10780 0.40952 1.17429 0.81376 0.74901 0.45008 0.90583 0.91666 0.80314 -0.11899 -0.18604 0.19503 1.17433 0.81364 0.74765 0.50623 0.92504 0.90537 0.78482 -0.06071 -0.19890 0.20870 1.17440 0.81406 0.76430 0.31697 0.82885 0.93567 0.80253 -0.10041 -0.20104 0.18001 1.17436 0.81372 0.75489 0.45080 0.91333 0.92046 0.76772 -0.11781 -0.16230 0.19416 1.17432 0.81374 0.74884 0.47248 0.92184 0.89947 0.79890 -0.04111 -0.22299 0.21297 1.17428 0.81389 0.74265 0.61151 0.92080 0.93066 0.78948 0.13947 0.21330 0.24254 1.17461 0.81361 0.78957 0.35440 0.92851 0.85940 0.68567 0.44488 0.09428 0.17587 1.17436 0.81398 0.74790 0.57506 0.91596 0.93617 0.76550 0.10593 0.16261 0.23374 1.17432 0.81408 0.74668 0.54209 0.92617 0.90062 0.80286 0.09990 0.11090 0.26310 1.17432 0.81423 0.73462 0.63362 0.88088 0.85723 0.90185 0.16308 0.10684 0.12396 1.17432 0.81424 0.73463 0.63506 0.94560 0.79402 0.89980 0.20583 0.06091 0.12458 1.17435 0.81404 0.74895 0.55772 0.91260 0.93252 0.77602 0.05633 0.19189 0.24181 1.17439 0.81398 0.75463 0.57974 0.92126 0.94519 0.74095 0.06627 0.20657 0.21557 1.17449 0.81408 0.73610 0.77254 0.85822 0.80416 0.91678 0.21292 0.14893 0.14810 1.17448 0.81408 0.73593 0.77340 0.93691 0.73213 0.91126 0.26926 0.09308 0.14498 1.17445 0.81411 0.75947 0.52494 0.92528 0.91906 0.74467 0.06043 0.06455 0.22981 1.17441 0.81416 0.75450 0.52847 0.93862 0.89853 0.76738 0.14486 -0.01804 0.23439 0.51339 0.20162 0.51577 0.23960 0.51345 0.23488 0.51258 0.23773 0.51342 0.23584 0.51251 0.23093 0.51750 0.24598 0.51573 0.23878 0.51263 0.20870 0.51104 0.19651 0.51054 0.21855 0.51087 0.19202 0.51061 0.22238 0.51540 0.25506 0.51504 0.24952 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl 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 H H H -0.053731 -0.048634 -0.156670 -0.178781 0.297239 0.193832 0.484662 0.290663 0.221535 -0.578566 -0.320791 -0.431214 -0.380710 -0.390622 -0.388982 -0.406226 -0.418559 -0.586302 -0.585505 -0.216764 -0.237278 0.284990 0.244626 0.251672 0.249695 0.250735 0.256563 0.236525 0.245492 0.278667 0.292448 0.270912 0.297102 0.267010 0.229533 0.235436 0.00000 1.51851259e-01 1.43870032e+00 3.46945306e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3860 3.6568 0.8818 3.7814 -129.2033 -153.7200 -138.0987 8.4565 1.0614 1.1193 11.1374 -13.3793 2.2420 8.4565 1.0614 1.1193 411.7926 71.8597 -5.3385 162.1887 -5.2188 4.6658 55.6027 -0.3645 12.9934 -2.8803 -10302.8063 -3743.7848 -325.9254 224.9830 -52.6576 68.7407 94.7028 -29.6031 46.9117 -2690.2908 -1848.1647 -639.9063 96.8512 13.0916 5.0057 0 -1705.7040793 6.769E-9 1.249E-4 8.2803705,-9.9472098,1.6668393,6.2871774,0.7890952,0.8321604 C01 [X(C17H15Cl2N1O1)] 0.1518513 1.4387003 0.3469453 @ -0.000001558 0.000020189 -0.000011640 0.000008510 -0.000023888 0.000000749 0.000025073 0.000389715 0.000118743 -0.000520201 -0.000080448 -0.000038847 0.000074307 -0.000018743 -0.000012645 0.000055422 -0.000016029 0.000031374 0.000516913 0.000029251 0.000006918 -0.000131892 0.000007296 0.000004836 0.000128054 0.000074673 0.000053497 -0.000252801 0.000110218 0.000025101 -0.000079667 -0.000520355 -0.000231768 0.000102809 0.000075059 0.000031621 -0.000204664 -0.000085072 -0.000016147 0.000124300 0.000004892 -0.000302811 0.000125418 0.000060902 0.000323943 0.000025748 0.000009288 0.000001464 -0.000046530 -0.000015809 0.000005095 0.000026065 -0.000136647 0.000203376 0.000006007 0.000126318 -0.000214784 -0.000012257 0.000066084 0.000021765 0.000013780 -0.000044485 -0.000012157 0.000018108 -0.000020039 0.000000512 0.000015179 0.000008814 0.000007910 -0.000055886 -0.000022591 0.000079620 -0.000033731 -0.000018815 0.000125319 -0.000057410 -0.000017346 -0.000085815 -0.000001482 0.000007246 -0.000130558 0.000063966 0.000011426 -0.000008861 -0.000004464 0.000031952 0.000016192 0.000036128 -0.000006507 -0.000005066 0.000007192 0.000018694 -0.000030144 -0.000016564 -0.000001317 -0.000066590 0.000005834 -0.000041496 0.000036583 -0.000016109 0.000012633 0.000063805 0.000021878 -0.000007992 0.000005817 0.000034523 0.000012930 0.000003593 305.0939999999998 AuxInfo=1/0/N:20,21,16,17,13,12,18,19,14,15,10,7,8,5,9,6,11,1,2,4,3/E:(7,8)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:36ClClO1NC3C3C3C3C3C3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5;s8;s6s7;s3s6s9;s5;s7s12;s4;s4;s8;s9;s1s14;s2s15;s16;s17s20;s10;s12;s14;s14;s15;s15;s13;s16;s17;s18;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000227161 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H15Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.0939999999998 0 1 AuxInfo=1/0/N:20,21,16,17,13,12,18,19,14,15,10,7,8,5,9,6,11,1,2,4,3/E:(7,8)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:36ClClO1NC3C3C3C3C3C3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5;s8;s6s7;s3s6s9;s5;s7s12;s4;s4;s8;s9;s1s14;s2s15;s16;s17s20;s10;s12;s14;s14;s15;s15;s13;s16;s17;s18;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27173.inp" -scrdir="/scratch/" chk=000227161-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227161 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 35 35 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 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 3 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000525 0.000124 0.013932 0.003430 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.733966e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1735.0879161549 256 588 256 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.0939999999998 AuxInfo=1/0/N:20,21,16,17,13,12,18,19,14,15,10,7,8,5,9,6,11,1,2,4,3/E:(7,8)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:36ClClO1NC3C3C3C3C3C3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5;s8;s6s7;s3s6s9;s5;s7s12;s4;s4;s8;s9;s1s14;s2s15;s16;s17s20;s10;s12;s14;s14;s15;s15;s13;s16;s17;s18;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.329756 0.000000 9.424362 6.346282 0.000000 4.150428 4.150619 5.537229 0.000000 7.174457 7.276585 3.607684 4.279484 0.000000 7.269651 6.103585 2.484267 3.736383 1.424791 0.000000 4.953986 4.988743 4.552038 1.411004 2.868537 2.440197 0.000000 8.589495 8.434336 3.611044 5.735830 1.484585 2.362662 4.327242 0.000000 9.424764 8.154705 2.485725 6.120212 2.365321 2.391354 4.782066 1.430587 0.000000 6.329593 4.848566 3.134198 2.475559 2.478031 1.395757 1.435025 3.702385 3.758889 0.000000 8.746030 6.714263 1.262719 5.085182 2.388336 1.509880 3.888100 2.387322 1.502235 2.613743 0.000000 6.025483 7.375378 4.864065 3.779563 1.404712 2.431547 2.490737 2.649150 3.750535 2.854352 3.710701 0.000000 4.789786 6.360132 5.229256 2.478190 2.437130 2.783572 1.432714 3.882341 4.741657 2.456441 4.278454 1.414927 0.000000 2.805441 4.980743 6.950534 1.473287 5.194672 4.955863 2.516106 6.678994 7.277714 3.833129 6.391860 4.338249 2.923859 0.000000 5.007527 2.800519 5.512424 1.475007 5.212789 4.315264 2.518775 6.571517 6.663096 2.920135 5.395481 5.009033 3.836117 2.513862 0.000000 9.325100 9.795918 4.881883 6.891398 2.638963 3.745119 5.485615 1.406385 2.454087 5.040957 3.718281 3.378442 4.767843 7.674548 7.848421 0.000000 10.805869 9.286960 3.165443 7.506928 3.705667 3.770800 6.180993 2.476123 1.402930 5.108452 2.624977 5.048057 6.119382 8.680000 7.981295 2.868755 0.000000 1.889688 5.966881 7.621173 2.483484 5.690473 5.584522 3.286507 7.133158 7.811332 4.573156 7.015787 4.744615 3.431437 1.541544 3.373295 8.034713 9.195731 0.000000 6.005786 1.888305 5.624355 2.489346 5.735579 4.749728 3.303770 7.005492 6.970734 3.443712 5.656198 5.659231 4.592558 3.380466 1.541408 8.303474 8.223842 4.594344 0.000000 10.726439 10.761561 5.248503 8.151536 3.873565 4.737663 6.740634 2.431021 2.796429 6.111303 4.281685 4.771810 6.138998 9.020782 8.998780 1.421316 2.457484 9.392027 9.384399 0.000000 11.398337 10.543878 4.561128 8.423224 4.291610 4.756435 7.039232 2.830897 2.423135 6.147138 3.870463 5.458586 6.711956 9.467268 9.063965 2.474097 1.419028 9.910834 9.357309 1.416414 0.000000 6.821838 4.034986 2.913409 2.759960 3.450246 2.145628 2.222039 4.501896 4.248860 1.093952 2.860074 3.947095 3.469455 4.228123 2.608796 5.890461 5.483004 5.014516 2.952329 6.832793 6.671404 0.000000 6.230443 8.391453 5.786322 4.645853 2.185763 3.440144 3.469971 2.990706 4.311408 3.949584 4.574047 1.095562 2.168893 4.948918 5.967546 3.251670 5.466433 5.213541 6.628914 4.668688 5.603721 5.042576 0.000000 2.976396 4.547380 7.587049 2.111287 6.150112 5.781913 3.381369 7.629433 8.140841 4.556089 7.154253 5.360793 3.954688 1.103993 2.571606 8.666915 9.535049 2.169545 3.144672 9.994638 10.384778 4.748808 5.986665 0.000000 2.936503 5.708266 7.197896 2.134222 5.017311 5.024555 2.710594 6.470345 7.221928 4.097565 6.502906 3.990765 2.657024 1.104151 3.373570 7.338368 8.614328 2.182186 3.961948 8.717221 9.282700 4.676018 4.437062 1.769983 0.000000 4.589450 2.937789 6.524259 2.110439 6.157761 5.331333 3.379093 7.545686 7.684092 3.947926 6.428691 5.823608 4.554154 2.567433 1.104232 8.790060 9.006095 3.134603 2.167946 9.972136 10.074385 3.648652 6.711995 2.317114 3.590711 0.000000 5.725057 2.959142 4.838940 2.135780 5.040142 3.974383 2.710030 6.286490 6.205998 2.648106 4.863127 5.078014 4.094844 3.371527 1.103812 7.616051 7.462225 3.949307 2.181061 8.673278 8.614758 2.088826 6.099516 3.593123 4.232499 1.770305 0.000000 3.940972 6.802169 6.319263 2.726764 3.413590 3.877135 2.196244 4.787748 5.763702 3.455662 5.369109 2.154926 1.093801 2.574421 4.196540 5.495780 7.119192 2.912567 4.999477 6.905460 7.609226 4.393851 2.456383 3.616103 2.063318 4.709719 4.643620 0.000000 8.958613 10.216605 5.793879 6.980377 2.971104 4.293409 5.617502 2.186982 3.458400 5.448543 4.573855 3.242452 4.652095 7.567337 8.089996 1.095448 3.964071 7.846479 8.608930 2.186092 3.461564 6.405232 2.765565 8.588771 7.120552 8.971588 7.970335 5.189375 0.000000 11.495495 9.301075 2.994571 7.987498 4.533192 4.300395 6.739512 3.465239 2.170924 5.522915 2.911845 5.921442 6.871475 9.255046 8.278405 3.963718 1.095096 9.809745 8.434804 3.458661 2.198941 5.693517 6.441005 10.047116 9.275471 9.304131 7.671067 7.914298 5.059091 0.000000 2.433981 6.623994 7.302308 2.786679 5.072117 5.153163 3.111698 6.449579 7.222007 4.358035 6.580375 4.077053 2.935001 2.209958 3.875407 7.256962 8.577748 1.099269 5.171253 8.611595 9.198384 4.966498 4.451267 3.104293 2.569801 3.854227 4.245800 2.417266 7.020514 9.253883 0.000000 2.433609 5.660855 7.760805 2.807355 6.263845 5.965650 3.767745 7.684115 8.217146 4.858165 7.300000 5.484876 4.198956 2.206558 3.234148 8.668192 9.580082 1.099995 4.584525 9.975897 10.386548 5.098996 6.050935 2.512058 3.108683 2.723548 3.665730 3.865308 8.570812 10.106332 1.806556 0.000000 6.686794 2.432710 4.812558 2.822482 5.155184 4.108242 3.163966 6.309497 6.177344 2.964827 4.873398 5.273027 4.420774 3.922009 2.212055 7.617508 7.377508 5.201881 1.099281 8.621846 8.525817 2.442004 6.272218 3.900414 4.308860 3.103677 2.551032 5.004543 8.001708 7.556916 5.608747 5.320738 0.000000 5.703075 2.432283 6.533762 2.788377 6.261020 5.447251 3.750388 7.578069 7.681420 4.179834 6.459650 5.993235 4.841309 3.224175 2.206135 8.802147 8.959361 4.579814 1.100165 9.942303 10.018809 3.882183 6.864718 2.728544 3.650290 2.528881 3.109460 5.048722 9.005276 9.237537 5.289772 4.687756 1.807432 0.000000 11.393332 11.810094 6.338282 9.065787 4.797248 5.771381 7.657724 3.423328 3.892387 7.125582 5.376400 5.525895 6.929589 9.844917 9.984001 2.178741 3.445514 10.163403 10.387255 1.096004 2.174481 7.888176 5.236392 10.839393 9.473765 10.938881 9.693193 7.599560 2.506379 4.360990 9.338153 10.792647 9.636008 10.901515 0.000000 12.487011 11.454886 5.315780 9.489823 5.385209 5.795359 8.114009 3.925756 3.420658 7.176248 4.792557 6.548573 7.806955 10.554445 10.083604 3.459746 2.184494 10.994082 10.340260 2.177950 1.095006 7.637232 6.657253 11.463917 10.374085 11.098946 9.597022 8.700857 4.355776 2.540182 10.273962 11.451553 9.480474 11.020450 2.496298 0.000000 C17H15Cl2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.0939999999998 AuxInfo=1/0/N:20,21,16,17,13,12,18,19,14,15,10,7,8,5,9,6,11,1,2,4,3/E:(7,8)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:36ClClO1NC3C3C3C3C3C3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5;s8;s6s7;s3s6s9;s5;s7s12;s4;s4;s8;s9;s1s14;s2s15;s16;s17s20;s10;s12;s14;s14;s15;s15;s13;s16;s17;s18;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3412904 0.1238470 0.0928960 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= 13530 NPrTT= 67645 LenC2= 11196 LenP2D= 35190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.05D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1705.44515928301 -1705.46529418179 -0.020134898787 -1705.58973851765 -0.124444335860 -1705.19497114198 0.394767375679 -1705.67367134835 -0.478700206372 -1705.70013923569 -0.026467887343 -1705.70344428355 -0.003305047862 -1705.70388838464 -0.000444101092 -1705.70392070262 -0.000032317971 -1705.70393605568 -0.000015353066 -1705.70410260971 -0.000166554029 -1705.70410284031 -0.000000230600 -1705.70410271962 0.000000120686 -1705.70410298182 -0.000000262197 -1705.70410299062 -0.000000008798 -1705.70410299153 -0.000000000915 -1705.70410299158 -0.000000000047 -1705.70410299163 -0.000000000047 -1705.70410299161 0.000000000019 -1705.70410299 19 1.699170246808e+03 -7.483020454109e+03 2.343058188154e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795746. IVT= 218722 IEndB= 218722 NGot= 939524096 MDV= 398215519 LenX= 398215519 LenY= 398149542 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= 32896 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587853. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 1.14D+03 2.22D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 2.16D+02 3.18D+00. 108 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.06D+00 1.15D-01. 108 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 6.53D-04 2.16D-03. 85 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.70D-07 3.71D-05. 15 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 2.24D-11 1.18D-06. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 6.77D-15 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 534 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.700 -5.715 235.254 1.152 26.309 105.547 684.467 -19.625 508.796 2.781 92.159 177.871 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3213S Mon Jan 8 05:35:59 2018 -100.70103 -100.69744 -18.76352 -14.05361 -9.99349 -9.97418 -9.97244 -9.96942 -9.96765 -9.96574 -9.93108 -9.92653 -9.92526 -9.92504 -9.92460 -9.92397 -9.92311 -9.92184 -9.92085 -9.91838 -9.91829 -9.17962 -9.17603 -7.00535 -7.00181 -6.99182 -6.99156 -6.98821 -6.98792 -0.95352 -0.89996 -0.81978 -0.78884 -0.78696 -0.77602 -0.73842 -0.71241 -0.70203 -0.68912 -0.68235 -0.64359 -0.61598 -0.59643 -0.59399 -0.56220 -0.54706 -0.53425 -0.51625 -0.49236 -0.47249 -0.46964 -0.44646 -0.44157 -0.43064 -0.42211 -0.42110 -0.41185 -0.40112 -0.39963 -0.38931 -0.38847 -0.38803 -0.37326 -0.37254 -0.36412 -0.35833 -0.35207 -0.34656 -0.33927 -0.33116 -0.32941 -0.31711 -0.31100 -0.29147 -0.26943 -0.26645 -0.26533 -0.26194 -0.24701 -0.24129 -0.23690 -0.20987 -0.18530 -0.12115 -0.07089 -0.04857 -0.04309 -0.03334 -0.00934 0.00714 0.05535 0.05928 0.07558 0.08165 0.08628 0.09094 0.09849 0.10241 0.10544 0.10839 0.11792 0.12325 0.12554 0.13109 0.13811 0.14432 0.14895 0.16074 0.16584 0.17212 0.17810 0.18319 0.18597 0.20060 0.21085 0.21246 0.21990 0.22459 0.22972 0.24446 0.25000 0.25512 0.25579 0.26388 0.26932 0.27725 0.28691 0.28792 0.29529 0.29910 0.30170 0.30957 0.31822 0.32002 0.33681 0.33869 0.34297 0.34605 0.35032 0.35778 0.36026 0.36569 0.36843 0.37832 0.38066 0.39075 0.39398 0.40035 0.40251 0.40499 0.41228 0.41786 0.42098 0.42751 0.44163 0.45472 0.45908 0.46359 0.47674 0.48919 0.49885 0.51299 0.52216 0.52863 0.53175 0.55413 0.55706 0.57210 0.59099 0.59786 0.61108 0.61631 0.63286 0.63987 0.65081 0.66663 0.67510 0.68702 0.70100 0.70489 0.71619 0.73459 0.75477 0.76967 0.77942 0.79794 0.80182 0.81469 0.83658 0.84785 0.86620 0.87081 0.88971 0.90746 0.92451 0.92905 0.94501 0.94833 0.96752 0.98015 0.99476 1.00302 1.00874 1.02967 1.04997 1.06615 1.08183 1.08988 1.10623 1.12768 1.13214 1.15098 1.15701 1.16778 1.18259 1.20057 1.21310 1.22143 1.23572 1.28438 1.30303 1.39398 1.43374 1.45251 1.45948 1.54520 1.70744 5.89219 5.89353 5.89706 5.89931 5.91186 5.91536 8.65119 8.66392 22.24303 22.44111 22.46599 22.47574 22.50806 22.56340 22.56861 22.58534 22.60080 22.60615 22.62337 22.66966 22.69805 22.72505 22.74969 22.78133 22.81222 31.53361 41.55016 217.52512 217.53959 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl 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 H H H -0.053727 -0.048642 -0.156677 -0.178820 0.297224 0.193843 0.484607 0.290632 0.221592 -0.578555 -0.320763 -0.431233 -0.380716 -0.390663 -0.388948 -0.406237 -0.418590 -0.586253 -0.585514 -0.216746 -0.237275 0.285003 0.244633 0.251681 0.249710 0.250718 0.256563 0.236541 0.245505 0.278685 0.292436 0.270899 0.297110 0.267014 0.229527 0.235436 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 Cl O N C C C C C C C C C C C C C C C C C -0.053727 -0.048642 -0.156677 -0.178820 0.297224 0.193843 0.484607 0.290632 0.221592 -0.293552 -0.320763 -0.186600 -0.144175 0.110727 0.118334 -0.160731 -0.139906 -0.022918 -0.021390 0.012780 -0.001839 0.00000 1.33829199e-01 -1.42767635e+00 -3.96419445e-01 3.82699611e+02 -5.71452574e+00 2.35254293e+02 1.15165173e+00 2.63087551e+01 1.05546840e+02 -6.6013 -4.2768 -0.0004 0.0020 0.0024 3.5042 24.4443 29.4114 34.8645 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3836 29.3996 34.8581 37.0497 72.9129 103.7342 113.3209 134.4774 140.6584 158.5659 188.9872 191.5179 209.2677 240.7616 254.1133 288.5847 315.0853 340.6909 381.9576 405.7337 434.9449 462.2350 491.5266 508.3396 533.0299 558.6268 584.5903 588.1115 640.2019 667.3595 686.1793 699.4580 705.6090 724.9199 752.0551 779.3546 783.1169 790.0482 805.6475 824.9442 829.7334 893.1182 910.2574 922.1282 949.4175 965.1989 967.6647 994.8588 998.3549 999.0583 1026.5205 1033.2868 1035.1734 1046.6756 1073.8484 1104.1194 1119.8714 1151.8692 1167.3317 1182.1723 1202.5795 1219.1779 1232.6411 1255.2502 1257.1772 1274.1519 1287.7928 1294.7906 1300.1903 1350.3443 1354.1684 1359.0123 1383.5726 1394.3337 1446.6097 1448.6868 1458.1685 1459.6065 1471.1088 1486.6423 1493.3794 1508.9008 1588.9456 1597.6738 1603.5730 1628.1050 1639.5387 3015.9365 3020.9814 3062.9599 3063.3480 3072.3014 3077.6227 3128.6451 3133.9731 3141.8936 3147.0061 3147.6059 3151.3664 3156.4406 3164.0759 3167.6667 9.0807 8.4921 11.0646 11.2969 4.9247 2.9503 2.5868 4.3960 4.6267 5.0959 5.6374 9.7883 4.3597 4.3814 5.6697 4.6218 5.2690 4.1880 5.1566 3.4428 3.0905 3.3604 4.4309 5.8037 6.1480 4.6304 3.2043 6.1638 6.9134 7.4071 4.0182 5.2979 4.9426 5.8082 1.5268 2.4695 1.1314 1.1623 6.1553 1.5810 2.5863 1.4628 1.9002 4.9017 1.4148 2.9202 1.4796 1.3566 1.6659 2.7073 1.8139 4.2413 3.4517 1.7609 2.8968 2.0829 1.4757 1.6201 1.3145 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