Gaussian 09 GINC-KIMIK2068 CBGUSER 000222384 EM64L-G09RevD.01 30-Nov-2017 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 209.58749999999992 0 1 AuxInfo=1/0/N:13,14,10,11,8,9,6,7,4,5,15,12,1,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,15.1/rA:39ClO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s2s3;s10;s11;s1s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12234.inp" -scrdir="/scratch/" chk=000222384.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 000222384 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 35 16 14 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 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 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 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 3 3 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 13 13 13 14 14 14 15 15 15 12 4 5 12 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 13 28 29 14 30 31 15 32 33 34 35 36 37 38 39 1.7691 1.2168 1.4822 1.4898 1.3997 1.539 1.1143 1.1124 1.5372 1.1105 1.1188 1.5323 1.1094 1.108 1.5332 1.1093 1.1058 1.5356 1.1076 1.1072 1.5354 1.1068 1.1082 1.5265 1.1079 1.108 1.5269 1.1082 1.1074 1.5214 1.096 1.096 1.0964 1.0957 1.0963 1.0959 1.1117 1.1086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 4 4 5 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 13 13 28 9 9 9 14 14 30 2 2 3 10 10 10 32 32 33 11 11 11 35 35 36 1 1 1 12 12 38 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 12 12 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 3 15 15 32 33 34 33 34 34 35 36 37 36 37 37 12 38 39 38 39 39 117.2436 123.893 118.7824 111.5166 108.9764 109.8663 109.9539 110.6876 105.6611 110.9966 109.2318 108.5755 111.0904 109.8027 107.03 111.041 110.1338 109.8445 110.1773 110.2413 105.2493 110.7568 109.4159 110.5602 110.0469 110.228 105.7114 111.3351 110.1095 110.2439 109.6 109.6407 105.759 111.3428 110.241 109.9181 109.7565 109.6016 105.8317 111.6278 109.9631 109.9041 109.6999 109.7047 105.7738 111.6422 109.7885 109.9698 109.6765 109.744 105.8555 120.5527 123.1542 116.2922 111.7379 111.751 111.1163 107.4115 107.2904 107.2889 111.7253 111.5989 111.1622 107.3793 107.4241 107.3157 109.1279 108.3442 108.3833 111.5251 111.129 108.2398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 12 12 12 4 4 4 12 12 12 4 4 5 5 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 6 16 17 6 16 17 7 18 19 7 18 19 2 15 2 15 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 38 39 1 38 39 -98.7125 22.8533 138.1796 77.9667 -160.4676 -45.1412 -82.0603 40.7666 157.156 101.0847 -136.0884 -19.699 -178.0058 2.3404 -1.3746 178.9717 179.6224 -58.0572 57.4189 58.6252 -179.0544 -63.5782 -57.7392 64.5812 -179.9427 178.2188 -60.2964 55.7346 56.4719 177.9567 -66.0123 -61.7248 59.7599 175.7909 179.6132 -58.616 57.6984 57.3181 179.0888 -64.5968 -58.4142 63.3566 179.671 179.8387 -58.0961 58.1919 58.7262 -179.2086 -62.9206 -57.4838 64.5814 -179.1306 -179.996 -58.0023 58.045 57.9378 179.9316 -64.0211 -57.7321 64.2616 -179.6911 179.9533 -58.1938 57.8892 57.6082 179.4611 -64.4559 -58.216 63.6368 179.7199 -60.1655 60.2265 -179.9661 177.6893 -61.9188 57.8887 61.9082 -177.6998 -57.8924 -60.1732 60.0633 179.8336 177.9094 -61.8541 57.9162 62.0207 -177.7428 -57.9725 5.9534 125.6156 -113.5116 -174.4028 -54.7406 66.1322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 234 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 39 39 39 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= 10153 NPrTT= 49214 LenC2= 8784 LenP2D= 27341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.59D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00206 0.00257 0.00288 0.00297 0.00320 0.00341 0.00369 0.00412 0.00425 0.00637 0.00804 0.02161 0.03435 0.03460 0.03485 0.03492 0.03496 0.03550 0.04015 0.04047 0.04534 0.04784 0.04789 0.04805 0.04815 0.04817 0.04877 0.05317 0.05375 0.05494 0.05500 0.05552 0.05561 0.06591 0.07103 0.08159 0.08303 0.08372 0.08375 0.08378 0.08396 0.09432 0.09686 0.12101 0.12171 0.12216 0.12234 0.12235 0.12246 0.12865 0.13102 0.15611 0.15918 0.16000 0.16000 0.16004 0.16009 0.16061 0.16306 0.21586 0.21867 0.21879 0.21915 0.21947 0.21972 0.22089 0.22275 0.23075 0.24147 0.24495 0.25328 0.26674 0.28821 0.28854 0.28956 0.28988 0.29239 0.29576 0.29732 0.29834 0.31228 0.31862 0.32197 0.32489 0.32497 0.32567 0.32676 0.32749 0.32770 0.32793 0.32806 0.32819 0.32830 0.32856 0.32873 0.32891 0.32931 0.33005 0.33256 0.33732 0.34089 0.34105 0.34125 0.34135 0.34151 0.34945 0.35600 0.40527 0.48929 0.91110 RFO step: Lambda=-1.87360643D-08. 1 2 0.00130373 0.00000097 0.00000083 0.00000003 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 A67 A68 A69 A70 A71 A72 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 3.51543 2.39084 2.79794 2.80510 2.62839 2.92609 2.09301 2.08939 2.92087 2.09275 2.08652 2.92017 2.09517 2.09437 2.91947 2.09084 2.09716 2.92161 2.09838 2.09850 2.92143 2.09927 2.09695 2.91729 2.09536 2.09561 2.91776 2.09521 2.09626 2.91867 2.09092 2.09062 2.08853 2.09107 2.09049 2.08903 2.07927 2.08351 2.05035 2.17973 2.05307 1.98473 1.88043 1.92209 1.90633 1.91564 1.84933 1.97209 1.88609 1.88251 1.92469 1.90601 1.89036 1.96152 1.91091 1.90446 1.91540 1.91364 1.85482 1.95389 1.89153 1.91705 1.91519 1.91328 1.87094 1.97080 1.91222 1.91276 1.90450 1.90534 1.85458 1.97272 1.91558 1.90546 1.90519 1.90464 1.85662 1.96931 1.90615 1.90479 1.91254 1.91283 1.85468 1.96959 1.90307 1.90687 1.91242 1.91292 1.85545 2.13299 2.14375 2.00628 1.93823 1.93818 1.94454 1.87868 1.88080 1.88063 1.93829 1.93590 1.94553 1.87868 1.88156 1.88116 1.95026 1.85092 1.84916 1.95843 1.93459 1.91561 -1.49509 0.62039 2.62982 1.63712 -2.53058 -0.52114 -1.60470 0.52987 2.56997 1.54558 -2.60304 -0.56294 -3.13853 0.02155 -0.00633 -3.12943 3.10915 -1.04071 0.98263 1.00819 3.14152 -1.11833 -1.01226 1.12106 -3.13878 -3.14046 -1.02579 1.01296 1.02990 -3.13862 -1.09987 -1.04536 1.06931 3.10806 -3.12574 -0.99912 1.02937 1.02667 -3.12990 -1.10140 -1.00444 1.12217 -3.13252 3.13421 -1.01773 1.01096 1.03326 -3.11868 -1.08998 -1.01706 1.11419 -3.14030 -3.13430 -1.00276 1.01795 1.01794 -3.13371 -1.11300 -1.00205 1.12949 -3.13299 -3.12620 -0.99683 1.02425 1.01993 -3.13389 -1.11281 -1.00250 1.12688 -3.13523 -1.03547 1.05439 -3.13225 3.11978 -1.07355 1.02299 1.09094 -3.10238 -1.00584 -1.04171 1.04668 -3.14018 3.11737 -1.07742 1.01891 1.08762 -3.10717 -1.01084 0.21573 2.29212 -1.84252 -2.94448 -0.86809 1.28045 0.00003 -0.00008 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 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0.00007 0.00002 -0.00004 -0.00016 -0.00026 -0.00029 -0.00010 -0.00021 -0.00023 0.00050 0.00047 0.00045 0.00045 0.00042 0.00040 -0.00007 0.00000 -0.00002 0.00005 0.00010 0.00008 0.00004 0.00025 0.00023 0.00019 0.00021 0.00020 0.00016 0.00016 0.00015 0.00016 0.00018 0.00018 0.00018 0.00020 0.00020 0.00020 0.00005 0.00004 0.00004 0.00009 0.00009 0.00009 0.00012 0.00012 0.00012 0.00030 0.00031 0.00029 0.00030 0.00031 0.00030 0.00033 0.00034 0.00032 0.00003 0.00003 0.00002 0.00003 0.00003 0.00001 0.00006 0.00006 0.00004 0.00016 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 0.00013 0.00013 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 0.00074 0.00074 0.00076 0.00067 0.00067 0.00069 0.00007 -0.00005 0.00007 -0.00001 -0.00001 0.00003 -0.00002 0.00004 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 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0.00048 0.00048 -0.00021 -0.00019 -0.00021 -0.00009 -0.00007 -0.00009 -0.00007 -0.00005 -0.00007 0.00056 0.00059 0.00056 0.00057 0.00060 0.00058 0.00062 0.00065 0.00063 0.00004 0.00004 0.00003 0.00003 0.00003 0.00002 0.00005 0.00004 0.00004 0.00061 0.00057 0.00059 0.00057 0.00054 0.00056 0.00056 0.00052 0.00054 -0.00014 -0.00014 -0.00016 -0.00016 -0.00016 -0.00018 -0.00013 -0.00013 -0.00015 0.00006 0.00005 0.00004 0.00008 0.00006 0.00006 0.00008 0.00007 0.00006 0.00168 0.00166 0.00174 0.00143 0.00142 0.00149 3.51550 2.39080 2.79800 2.80509 2.62838 2.92612 2.09299 2.08943 2.92088 2.09274 2.08654 2.92017 2.09517 2.09436 2.91950 2.09085 2.09714 2.92160 2.09836 2.09849 2.92142 2.09925 2.09693 2.91729 2.09535 2.09561 2.91776 2.09520 2.09625 2.91858 2.09089 2.09059 2.08851 2.09104 2.09046 2.08901 2.07924 2.08349 2.05034 2.17962 2.05318 1.98474 1.88041 1.92207 1.90637 1.91568 1.84929 1.97208 1.88607 1.88248 1.92469 1.90602 1.89040 1.96157 1.91079 1.90453 1.91542 1.91366 1.85478 1.95386 1.89156 1.91709 1.91514 1.91332 1.87091 1.97081 1.91221 1.91276 1.90451 1.90534 1.85457 1.97274 1.91559 1.90540 1.90520 1.90465 1.85663 1.96931 1.90617 1.90479 1.91252 1.91284 1.85466 1.96956 1.90309 1.90690 1.91240 1.91294 1.85544 2.13299 2.14362 2.00642 1.93824 1.93817 1.94456 1.87867 1.88079 1.88061 1.93830 1.93586 1.94556 1.87868 1.88155 1.88116 1.95023 1.85084 1.84913 1.95860 1.93457 1.91559 -1.49568 0.61985 2.62920 1.63608 -2.53158 -0.52223 -1.60423 0.53032 2.57045 1.54647 -2.60216 -0.56203 -3.13847 0.02186 -0.00673 -3.12958 3.10960 -1.04031 0.98296 1.00863 -3.14127 -1.11800 -1.01182 1.12147 -3.13845 -3.13988 -1.02527 1.01348 1.03051 -3.13807 -1.09932 -1.04482 1.06979 3.10853 -3.12594 -0.99931 1.02916 1.02658 -3.12997 -1.10150 -1.00451 1.12212 -3.13259 3.13476 -1.01715 1.01152 1.03383 -3.11808 -1.08941 -1.01644 1.11484 -3.13968 -3.13425 -1.00272 1.01798 1.01797 -3.13368 -1.11298 -1.00200 1.12953 -3.13295 -3.12560 -0.99626 1.02484 1.02050 -3.13335 -1.11225 -1.00194 1.12740 -3.13469 -1.03561 1.05425 -3.13241 3.11962 -1.07371 1.02282 1.09081 -3.10252 -1.00599 -1.04165 1.04672 -3.14013 3.11745 -1.07736 1.01896 1.08771 -3.10711 -1.01078 0.21741 2.29379 -1.84078 -2.94305 -0.86667 1.28195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000008 0.006258 0.001304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.076327e-08 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 3 3 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 13 13 13 14 14 14 15 15 15 12 4 5 12 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 13 28 29 14 30 31 15 32 33 34 35 36 37 38 39 1.8603 1.2652 1.4806 1.4844 1.3909 1.5484 1.1076 1.1057 1.5457 1.1074 1.1041 1.5453 1.1087 1.1083 1.5449 1.1064 1.1098 1.546 1.1104 1.1105 1.546 1.1109 1.1097 1.5438 1.1088 1.109 1.544 1.1087 1.1093 1.5445 1.1065 1.1063 1.1052 1.1065 1.1062 1.1055 1.1003 1.1025 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A67 A68 A69 A70 A71 A72 4 4 5 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 13 13 28 9 9 9 14 14 30 2 2 3 10 10 10 32 32 33 11 11 11 35 35 36 1 1 1 12 12 38 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 12 12 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 3 15 15 32 33 34 33 34 34 35 36 37 36 37 37 12 38 39 38 39 39 117.4763 124.8892 117.6325 113.7166 107.741 110.1279 109.2245 109.758 105.9589 112.9926 108.065 107.8598 110.2764 109.2064 108.3094 112.387 109.4873 109.1173 109.7445 109.6434 106.2733 111.9497 108.3769 109.8386 109.7322 109.6229 107.1972 112.9186 109.5619 109.593 109.1199 109.1678 106.2598 113.0286 109.7546 109.1747 109.1594 109.1277 106.3768 112.8333 109.2142 109.1362 109.5803 109.5973 106.2652 112.849 109.0379 109.2559 109.5736 109.6023 106.3092 122.2116 122.828 114.9515 111.0523 111.0497 111.4138 107.6403 107.7616 107.7521 111.0558 110.9187 111.4706 107.6403 107.8056 107.7825 111.7416 106.0501 105.9492 112.21 110.8439 109.7564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 12 12 12 4 4 4 12 12 12 4 4 5 5 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 6 16 17 6 16 17 7 18 19 7 18 19 2 15 2 15 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 38 39 1 38 -85.6626 35.5457 150.6778 93.8003 -144.9914 -29.8593 -91.9423 30.3595 147.2486 88.555 -149.1432 -32.2541 -179.8247 1.2349 -0.3625 -179.3029 178.1414 -59.6283 56.3006 57.7652 -180.0044 -64.0755 -57.9983 64.232 -179.8391 -179.9352 -58.7736 58.0381 59.009 -179.8294 -63.0177 -59.8948 61.2668 178.0785 -179.0914 -57.2455 58.9788 58.824 -179.3301 -63.1057 -57.5504 64.2955 -179.4802 179.5767 -58.3118 57.9237 59.2015 -178.6871 -62.4515 -58.2731 63.8383 -179.9261 -179.5819 -57.4538 58.3242 58.3236 -179.5483 -63.7703 -57.4133 64.7148 -179.5072 -179.1182 -57.1141 58.685 58.4374 -179.5584 -63.7593 -57.4388 64.5653 -179.6356 -59.3279 60.4123 -179.4647 178.7501 -61.5097 58.6133 62.5062 -177.7535 -57.6306 -59.6857 59.9702 -179.9188 178.6123 -61.7318 58.3791 62.3163 -178.0278 -57.9169 12.3605 131.3291 -105.5687 -168.7063 -49.7378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 209.58749999999992 AuxInfo=1/0/N:13,14,10,11,8,9,6,7,4,5,15,12,1,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,15.1/rA:39ClO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s2s3;s10;s11;s1s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.845722 0.000000 3.993445 2.274082 0.000000 4.650358 3.644378 1.482176 0.000000 5.161085 2.747848 1.489792 2.537317 0.000000 4.938728 4.338413 2.497764 1.539047 3.438666 0.000000 5.986158 3.577382 2.494736 3.266067 1.537223 4.518233 0.000000 6.055305 5.791820 3.850002 2.531837 4.740073 1.532341 5.589829 0.000000 7.305275 4.663009 3.848533 4.606546 2.526710 5.681634 1.533187 6.716689 0.000000 6.769954 6.748237 5.030945 3.899576 5.859320 2.533404 6.889091 1.535554 7.916607 0.000000 8.311711 5.782752 5.028464 5.652483 3.895557 6.882504 2.534081 7.773141 1.535387 9.073465 0.000000 2.684791 1.216819 1.399720 2.543594 2.487321 3.270994 3.407406 4.658611 4.729480 5.689361 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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 0 209.58749999999992 AuxInfo=1/0/N:13,14,10,11,8,9,6,7,4,5,15,12,1,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,15.1/rA:39ClO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s2s3;s10;s11;s1s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.008385 0.000000 4.099278 2.326212 0.000000 4.727651 3.701577 1.480605 0.000000 5.271840 2.764600 1.484395 2.534496 0.000000 5.278665 4.550016 2.536537 1.548420 3.352040 0.000000 6.021779 3.413180 2.526835 3.399516 1.545657 4.547501 0.000000 6.365106 5.995092 3.900925 2.570631 4.692534 1.545290 5.683346 0.000000 7.357831 4.520300 3.891350 4.735668 2.561442 5.662565 1.544917 6.765433 0.000000 7.273992 7.050710 5.112098 3.955540 5.784778 2.576611 6.929059 1.546049 7.871032 0.000000 8.332322 5.578531 5.104038 5.860888 3.949384 6.948957 2.577858 7.930741 1.545953 9.128831 0.000000 2.823951 1.265179 1.390884 2.546096 2.460310 3.453953 3.305316 4.823913 4.655476 5.954942 5.769045 0.000000 8.490181 8.457522 6.443883 5.144665 7.133044 3.955438 8.140727 2.574068 9.073351 1.543763 10.228228 7.306327 0.000000 9.683631 6.812088 6.435153 7.202603 5.135694 8.144950 3.956424 9.115578 2.574427 10.198727 1.544010 7.111781 11.290127 0.000000 1.860285 2.470789 2.476380 2.895429 3.851104 3.633289 4.639238 4.718089 6.085877 5.819217 7.109881 1.544491 7.034012 8.521305 0.000000 5.701193 4.380775 2.101974 1.107573 2.617500 2.180302 3.094468 2.792751 4.313879 4.231911 5.302872 3.349216 5.251937 6.621965 3.855567 0.000000 4.337103 3.958961 2.131041 1.105658 3.417309 2.185768 4.066821 2.802185 5.519106 4.250870 6.494207 2.717134 5.266471 7.921730 2.501596 1.767088 0.000000 6.067719 3.756021 2.109349 2.598472 1.107435 3.016343 2.191313 4.226181 2.807869 5.176981 4.253789 3.312031 6.497296 5.274181 4.549164 2.480470 3.655818 0.000000 5.162274 2.397222 2.104248 3.381244 1.104137 3.978982 2.175093 5.438192 2.797076 6.375108 4.234821 2.554235 7.811113 5.252443 4.061310 3.657438 4.217401 1.792703 0.000000 4.618311 4.339740 2.795796 2.184554 3.797136 1.108718 5.126798 2.185123 6.285372 2.817494 7.625969 3.287760 4.252668 8.832107 3.214299 3.095857 2.546195 3.646669 4.183006 0.000000 5.916738 4.720288 2.764690 2.179444 3.084826 1.108293 4.381041 2.183504 5.244234 2.805757 6.625415 3.820248 4.248527 7.672810 4.349281 2.532443 3.095250 2.455212 3.607670 1.773761 0.000000 5.524105 2.935418 2.757578 3.831796 2.165997 5.117591 1.106426 6.310677 2.182928 7.613054 2.821032 3.070578 8.843841 4.252705 4.360540 3.714845 4.277023 3.090886 2.496856 5.541170 5.105691 0.000000 6.382186 4.124368 2.776199 3.179582 2.187441 4.441329 1.109767 5.329615 2.184010 6.676263 2.813376 3.732023 7.739070 4.256520 4.823285 2.576012 3.731067 2.550048 3.094539 5.179126 4.405436 1.783769 0.000000 7.111804 6.430674 4.171380 2.794234 4.734202 2.184034 5.499246 1.110415 6.471911 2.178972 7.520379 5.285868 2.802056 8.658225 5.354437 2.557272 3.114880 4.154373 5.611598 3.101444 2.545470 6.231585 4.984487 0.000000 6.078457 6.162907 4.200006 2.808481 5.233510 2.184482 6.120780 1.110477 7.350423 2.179641 8.426810 4.921709 2.795660 9.710924 4.488327 3.129169 2.583896 4.958027 6.002611 2.539702 3.100501 6.604651 5.692884 1.776710 0.000000 7.961873 5.195025 4.181335 4.783745 2.795419 5.484878 2.186544 6.465477 1.110885 7.450387 2.179750 5.168357 8.597194 2.804132 6.564639 4.243390 5.684642 2.584105 3.136063 6.211032 4.912447 3.101134 2.545635 6.073579 7.172929 0.000000 7.290763 4.314194 4.168258 5.236837 2.782758 6.047284 2.178129 7.294846 1.109658 8.303051 2.178428 4.712385 9.604650 2.795277 6.229559 5.011484 6.050895 3.126137 2.560652 6.519409 5.554702 2.526909 3.096809 7.130554 7.912979 1.777789 0.000000 6.815286 6.917894 5.245445 4.245695 6.050760 2.798654 7.321903 2.179011 8.327884 1.108817 9.653470 5.861888 2.181740 10.753215 5.572170 4.769108 4.451652 5.562188 6.500400 2.583298 3.117336 7.905456 7.189148 3.093245 2.537039 7.995699 8.649499 0.000000 7.755737 7.164869 5.228490 4.239396 5.632096 2.804325 6.816336 2.178097 7.570344 1.108951 8.878258 6.176897 2.182059 9.818810 6.294669 4.416539 4.779915 4.867960 6.150650 3.144667 2.576780 7.601682 6.645541 2.528753 3.093142 7.033139 7.948213 1.774273 0.000000 7.980996 5.303011 5.219404 6.115615 4.230404 7.332676 2.794956 8.386923 2.176577 9.656424 1.108736 5.637377 10.792237 2.181810 6.928831 5.677380 6.619370 4.779973 4.414608 7.910950 7.125863 2.583012 3.122658 8.064065 8.777895 3.092267 2.532239 10.103342 9.494585 0.000000 8.608315 6.049173 5.240163 5.744083 4.246764 6.886487 2.810949 7.687372 2.179821 8.943647 1.109294 6.033522 9.916451 2.182597 7.242631 5.024580 6.299061 4.451590 4.777024 7.668789 6.646063 3.156194 2.590232 7.157426 8.129045 2.531395 3.093383 9.559336 8.751353 1.774993 0.000000 9.092200 8.806206 6.647535 5.296873 7.197565 4.279846 8.051639 2.837787 8.894164 2.198785 9.951245 7.653766 1.106465 10.960832 7.507359 5.169326 5.474466 6.487235 7.968401 4.817605 4.478602 8.825917 7.544330 2.612069 3.150622 8.342903 9.517241 3.108674 2.551953 10.581650 9.549222 0.000000 8.304173 8.610243 6.667428 5.310087 7.537315 4.281038 8.494087 2.846153 9.557740 2.198632 10.660761 7.406166 1.106307 11.817294 6.915389 5.485000 5.198453 7.031169 8.247088 4.471873 4.814614 9.098440 8.039353 3.174661 2.614574 9.179801 10.119154 2.545004 3.108600 11.142812 10.308349 1.786079 0.000000 9.218393 9.236442 7.303977 6.084767 7.938583 4.772948 9.025813 3.536856 9.888995 2.202390 11.096255 8.130204 1.105200 12.093663 7.863882 6.238440 6.259643 7.250788 8.533972 4.942752 4.931365 9.753535 8.687406 3.814669 3.814813 9.360292 10.360124 2.531315 2.525452 11.693581 10.827201 1.786568 1.786331 0.000000 10.185798 7.312449 6.654479 7.274727 5.297091 8.064780 4.284825 8.936485 2.841120 9.919588 2.199109 7.495300 10.951576 1.106547 8.907071 6.615548 8.076647 5.201372 5.480037 8.821956 7.492997 4.820702 4.487726 8.404420 9.617644 2.617404 3.155057 10.540724 9.452708 3.108809 2.551281 10.557236 11.553949 11.705951 0.000000 9.658249 6.705528 6.639305 7.574212 5.286360 8.453557 4.274759 9.550369 2.841108 10.573414 2.197140 7.179104 11.757586 1.106240 8.652372 7.127530 8.330301 5.490256 5.168817 9.037045 7.927617 4.463319 4.815804 9.194967 10.176265 3.170344 2.608532 11.042462 10.152473 2.544543 3.107982 11.507213 12.310384 12.519373 1.786091 0.000000 10.421573 7.621343 7.296810 8.024852 6.077944 9.052876 4.775154 9.965716 3.537828 11.104010 2.203523 7.929846 12.139335 1.105465 9.284579 7.393276 8.664102 6.264812 6.241229 9.764267 8.641005 4.944348 4.943467 9.457541 10.505371 3.818921 3.812923 11.690056 10.763184 2.530912 2.528720 11.762455 12.629089 12.974770 1.787347 1.786836 0.000000 2.408973 3.255933 2.730477 2.713274 4.161826 3.006889 5.169558 3.964564 6.588758 4.917400 7.723559 2.209269 6.116800 9.105379 1.100300 3.781421 2.313768 4.625142 4.427022 2.388765 3.829338 5.094814 5.281476 4.755553 3.699144 6.906857 6.763905 4.569735 5.464017 7.672195 7.809648 6.686035 5.978280 6.896324 9.377689 9.263577 9.921957 0.000000 2.409036 3.107798 2.876854 3.039799 4.250365 4.046179 4.732637 4.901808 6.253378 6.158236 7.092750 2.193831 7.220028 8.578122 1.102544 3.811906 2.330502 4.969767 4.651667 3.834237 4.874226 4.378011 4.709224 5.405211 4.500364 6.777573 6.544707 6.028552 6.732644 6.854407 7.089266 7.603024 6.991830 8.134944 9.003030 8.817121 9.245707 1.801774 0.000000 0.3758157 0.2298426 0.1478934 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= 195 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10153 NPrTT= 49214 LenC2= 8729 LenP2D= 27117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.61D-03 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= 193 194 194 195 195 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1060.38643586448 -1060.38525969316 0.001176171313 -1060.64656288131 -0.261303188145 -1060.37802742237 0.268535458943 -1060.76698946710 -0.388962044734 -1060.80290325690 -0.035913789800 -1060.80433576877 -0.001432511865 -1060.80446181027 -0.000126041502 -1060.80447924588 -0.000017435615 -1060.80456426148 -0.000085015598 -1060.80456450172 -0.000000240242 -1060.80456458211 -0.000000080384 -1060.80456464393 -0.000000061822 -1060.80456468652 -0.000000042594 -1060.80456468675 -0.000000000233 -1060.80456468679 -0.000000000038 -1060.80456468680 -0.000000000006 -1060.80456469 17 1.056855789407e+03 -4.709840248541e+03 1.482275438170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 402653184 MDV= 175201596 LenX= 175201596 LenY= 175158719 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. -6.43646154e-01 2.07707088e+00 -7.24253670e-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 37 38 39 17 8 7 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 1 1 1 1 1 1 1 1 1 -0.007291936 -0.038117778 0.005433945 0.046312926 -0.041349048 0.034671956 -0.002184734 0.004955600 -0.000925200 0.003924470 -0.005075507 0.001480075 -0.003024321 -0.009998957 0.001799154 0.001081893 0.002226317 -0.002240922 0.000381809 -0.002840212 0.003523310 -0.001960697 -0.000653620 0.004181980 0.000987616 -0.001424452 -0.003690499 -0.000692246 0.000267259 0.000585747 0.001026815 -0.000193010 -0.000309034 -0.025126457 0.050631736 -0.024179999 -0.006080297 0.002358355 0.002373318 0.005599266 0.001559420 -0.002483669 -0.011453918 0.026517365 -0.013316096 -0.001312815 -0.004881812 0.002694776 -0.000941934 0.001191963 0.002440164 -0.000761224 -0.000092665 -0.002582268 -0.004401618 0.003615933 -0.007863972 -0.000691535 0.002899050 -0.001186346 0.001411760 0.001176570 -0.001081521 -0.000647203 0.000155158 0.002574780 -0.001143166 0.002981333 -0.000432985 0.000899106 0.001456041 0.000673020 -0.000963431 -0.001644513 -0.000995394 -0.000914446 0.002431101 -0.000113257 0.000309261 -0.001266495 -0.000170335 0.000382424 -0.001134444 -0.000699530 0.001281795 0.000384615 0.000011791 -0.000537079 -0.000953460 0.000621429 -0.001400005 0.000876335 -0.000229876 0.003610714 0.005542180 -0.001393792 -0.001519297 -0.003508597 -0.005575161 -0.005367465 0.001566975 0.003126109 -0.002841047 0.005860168 0.002523827 0.001836727 -0.004131537 0.004652209 0.005293168 0.001693224 -0.003986787 0.006613470 -0.003788908 -0.003172150 0.000303652 0.000708315 0.003261205 0.050631736 0.010244416 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1060.81691147926 -1060.81692494937 -0.000013470113 -1060.81692478169 0.000000167679 -1060.81692499190 -0.000000210204 -1060.81692499843 -0.000000006529 -1060.81692500100 -0.000000002578 -1060.81692500107 -0.000000000071 -1060.81692500107 0.000000000009 -1060.81692500 8 1.056310369181e+03 -4.676740261196e+03 1.466030571511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 402653184 MDV= 175201596 LenX= 175201596 LenY= 175158719 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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80.072631 105.844840 561.778557 1.056310369181D+03 PT2594.600S 2017-11-30T20:06:20.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl O N 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 H H H H H H H H H 0.024766 -0.218570 -0.128795 -0.411055 -0.404222 -0.367208 -0.356130 -0.338566 -0.342197 -0.360766 -0.362144 0.268017 -0.706172 -0.707681 -0.732873 0.222219 0.214626 0.205701 0.257606 0.196852 0.214443 0.227618 0.186933 0.193467 0.191949 0.186188 0.201660 0.201368 0.201821 0.204453 0.195572 0.213951 0.214932 0.222714 0.212234 0.216745 0.219719 0.269692 0.271136 0.00000 -9.95049 -9.93142 -9.91014 -9.90565 -9.90144 -9.89405 -9.89203 -9.89087 -9.88934 -9.88071 -9.16367 -6.99018 -6.97532 -6.97520 -0.94768 -0.85861 -0.77010 -0.73946 -0.72514 -0.69342 -0.68175 -0.64689 -0.62833 -0.60092 -0.56301 -0.54951 -0.52953 -0.51680 -0.48690 -0.46437 -0.44845 -0.43074 -0.42319 -0.42111 -0.39799 -0.39200 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-0.02196 0.04643 -0.06108 0.01671 -0.33304 -0.25565 0.41952 0.20353 0.19271 0.49680 -0.06835 0.34209 -0.19162 -0.39424 -0.36994 0.24050 -0.54247 -0.38845 -0.00821 -1.04604 -0.83091 0.72555 -0.19685 0.49251 0.28463 0.06090 0.60000 0.18634 -0.12074 -0.25213 0.32692 0.38545 -0.22420 -0.48819 -0.62173 0.01396 0.00714 0.18269 -0.60115 -0.92680 -0.19618 0.59935 0.75339 1.43326 0.09142 0.15242 0.94694 0.10062 -0.61853 -0.59735 -0.09351 0.02730 -0.08961 0.19936 0.15689 0.13052 -0.21683 -0.16792 -0.00687 -0.08986 -0.07082 -0.13685 0.04369 0.00500 -0.01872 -0.08933 -0.10287 0.04401 -0.01030 0.02200 0.01591 -0.02283 0.03514 0.00854 -0.02179 -0.01315 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 17 H 1S 2S 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|17 H 1S|2S|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74384 1.22402 0.97426 1.01159 1.08748 0.92248 1.80343 1.78177 1.80202 0.22758 0.22935 0.22772 0.92871 0.65250 0.91049 0.98059 0.56133 0.95011 1.13253 0.85917 0.97387 0.86350 1.08528 1.24755 1.04147 0.30313 0.38969 0.35512 1.15921 0.83108 0.82016 0.69823 1.00583 0.95185 1.11498 0.17758 0.01778 0.33213 1.17432 0.81419 0.73038 0.66707 0.84504 0.90195 0.88554 0.09706 0.16523 0.14179 1.17433 0.81418 0.73301 0.64998 0.82738 0.90014 0.90374 0.06492 0.16981 0.15735 1.17431 0.81421 0.72566 0.61020 0.86967 0.90463 0.88129 0.07728 0.16460 0.13110 1.17430 0.81421 0.72600 0.61216 0.86123 0.91861 0.87777 0.05989 0.17624 0.13645 1.17431 0.81426 0.72432 0.61272 0.87375 0.89722 0.88129 0.07580 0.13900 0.13683 1.17431 0.81426 0.72441 0.61369 0.86632 0.90053 0.88518 0.05993 0.15384 0.14237 1.17431 0.81429 0.72454 0.60911 0.86927 0.90084 0.88006 0.08806 0.15486 0.14308 1.17431 0.81428 0.72459 0.60886 0.86153 0.90600 0.88179 0.07259 0.16891 0.14820 1.17452 0.81425 0.78815 0.21073 0.85329 0.85039 0.78459 0.05420 0.04854 0.14108 1.17426 0.81437 0.72486 0.68558 0.89326 0.90231 0.90504 0.18353 0.20213 0.20726 1.17426 0.81436 0.72502 0.68474 0.89025 0.90307 0.90624 0.17893 0.20682 0.21090 1.17436 0.81405 0.72143 0.85697 0.94085 0.73387 0.94518 0.20150 0.10648 0.22334 0.51388 0.26094 0.51713 0.25995 0.51570 0.28245 0.50863 0.23472 0.51319 0.28532 0.51280 0.28449 0.51167 0.25349 0.51371 0.30450 0.51287 0.29896 0.51306 0.29829 0.51349 0.30509 0.51267 0.28925 0.51383 0.28496 0.51390 0.28662 0.51376 0.28219 0.51432 0.29162 0.51074 0.27878 0.51076 0.27766 0.51094 0.26864 0.51099 0.28090 0.51074 0.27558 0.51120 0.27179 0.50995 0.21528 0.50618 0.21702 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 37 38 39 Cl O N 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 H H H H H H H H H -0.019266 -0.251313 -0.108825 -0.422559 -0.394838 -0.352940 -0.356846 -0.329507 -0.334837 -0.358409 -0.361074 0.280263 -0.692615 -0.694586 -0.718032 0.225178 0.222916 0.201846 0.256646 0.201490 0.202706 0.234839 0.181787 0.188167 0.188644 0.181421 0.198078 0.201203 0.199484 0.204053 0.194062 0.210484 0.211579 0.220421 0.208113 0.213680 0.217011 0.274768 0.276807 0.00000 -8.66650266e-01 2.19150964e+00 -7.34443646e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2028 5.5703 -1.8668 6.2742 -97.8705 -121.8512 -101.1932 2.9489 -0.3221 5.2650 9.1011 -14.8795 5.7784 2.9489 -0.3221 5.2650 18.2935 141.6982 1.8694 2.8402 23.5903 1.1228 6.5807 17.9796 -10.0868 0.0852 -6129.9130 -3635.5093 -307.8044 -120.9949 -34.5055 -123.1177 6.0420 3.9490 -4.9884 -1635.1449 -1075.5427 -608.7051 3.3553 -24.3294 -28.7221 0 -1060.816925 4.026E-9 1.34E-5 6.7664591,-11.0625721,4.296113,2.1924099,-0.2394977,3.9144351 C01 [X(C12H24Cl1N1O1)] -0.8666503 2.1915096 -0.7344436 @ -0.000000639 -0.000029106 -0.000007420 -0.000055922 0.000032273 -0.000055322 0.000045219 -0.000011938 0.000012943 -0.000011782 0.000017424 -0.000002671 -0.000015800 0.000014982 0.000000690 -0.000004217 0.000011013 -0.000004217 -0.000005686 0.000007261 -0.000003844 -0.000001251 -0.000001536 0.000008068 0.000007877 0.000004559 0.000005799 0.000000337 -0.000007022 -0.000005129 -0.000005532 0.000005107 0.000002391 0.000019060 -0.000049203 0.000026422 0.000002071 -0.000002269 0.000004432 0.000000475 0.000005926 0.000007773 0.000033114 0.000046700 -0.000005685 0.000000390 -0.000000014 -0.000000130 0.000003285 -0.000002490 -0.000011378 -0.000001147 -0.000005422 -0.000000513 0.000003151 -0.000009260 0.000000236 0.000011196 -0.000007371 -0.000006769 -0.000008527 -0.000006587 0.000003396 0.000002060 0.000004064 -0.000006880 0.000003666 -0.000002323 0.000001734 -0.000002773 -0.000003224 0.000004579 0.000000589 0.000005083 0.000000832 -0.000001393 -0.000004148 0.000005047 -0.000002328 -0.000000022 -0.000003006 -0.000000074 -0.000002567 0.000001604 -0.000002722 -0.000007345 0.000005508 0.000001211 0.000008527 -0.000001232 0.000001121 0.000004394 0.000007242 -0.000007042 -0.000007744 0.000011228 0.000000110 0.000003970 0.000008546 -0.000000847 -0.000006047 -0.000000053 0.000002584 -0.000004927 0.000005482 -0.000003411 0.000004778 -0.000002625 -0.000003105 0.000006346 0.000012270 0.000001361 -0.000006646 -0.000014647 -0.000004678 -0.000005194 -0.000004700 209.58749999999992 AuxInfo=1/0/N:13,14,10,11,8,9,6,7,4,5,15,12,1,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,15.1/rA:39ClO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s2s3;s10;s11;s1s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000222384 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H24ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.58749999999992 0 1 AuxInfo=1/0/N:13,14,10,11,8,9,6,7,4,5,15,12,1,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,15.1/rA:39ClO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s2s3;s10;s11;s1s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12960.inp" -scrdir="/scratch/" chk=000222384-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 000222384 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 35 16 14 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 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 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 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| 0.000178 0.000046 0.070041 0.027576 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.293539e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1093.5824069359 206 468 206 64 64 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 39 39 39 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 0 0 0 209.58749999999992 AuxInfo=1/0/N:13,14,10,11,8,9,6,7,4,5,15,12,1,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,15.1/rA:39ClO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s2s3;s10;s11;s1s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.008386 0.000000 4.099278 2.326212 0.000000 4.727652 3.701576 1.480605 0.000000 5.271841 2.764600 1.484395 2.534496 0.000000 5.278665 4.550015 2.536537 1.548420 3.352040 0.000000 6.021779 3.413180 2.526835 3.399516 1.545656 4.547501 0.000000 6.365106 5.995092 3.900925 2.570631 4.692534 1.545290 5.683347 0.000000 7.357831 4.520300 3.891349 4.735668 2.561442 5.662566 1.544917 6.765434 0.000000 7.273991 7.050709 5.112098 3.955539 5.784778 2.576610 6.929058 1.546048 7.871032 0.000000 8.332322 5.578530 5.104038 5.860888 3.949384 6.948957 2.577858 7.930741 1.545952 9.128830 0.000000 2.823951 1.265178 1.390885 2.546097 2.460310 3.453953 3.305315 4.823914 4.655476 5.954942 5.769045 0.000000 8.490181 8.457522 6.443883 5.144664 7.133043 3.955438 8.140727 2.574067 9.073351 1.543763 10.228229 7.306327 0.000000 9.683632 6.812089 6.435153 7.202603 5.135695 8.144951 3.956424 9.115579 2.574428 10.198727 1.544011 7.111781 11.290128 0.000000 1.860286 2.470789 2.476381 2.895429 3.851105 3.633289 4.639238 4.718089 6.085876 5.819216 7.109881 1.544492 7.034012 8.521306 0.000000 5.701192 4.380774 2.101975 1.107573 2.617499 2.180302 3.094468 2.792752 4.313879 4.231912 5.302872 3.349216 5.251938 6.621965 3.855567 0.000000 4.337103 3.958960 2.131042 1.105658 3.417308 2.185767 4.066821 2.802186 5.519106 4.250870 6.494207 2.717134 5.266471 7.921730 2.501596 1.767088 0.000000 6.067719 3.756020 2.109348 2.598472 1.107434 3.016343 2.191313 4.226181 2.807869 5.176981 4.253789 3.312031 6.497297 5.274181 4.549163 2.480470 3.655817 0.000000 5.162275 2.397221 2.104248 3.381244 1.104138 3.978982 2.175093 5.438193 2.797077 6.375108 4.234821 2.554235 7.811113 5.252444 4.061310 3.657439 4.217401 1.792703 0.000000 4.618311 4.339740 2.795797 2.184554 3.797137 1.108717 5.126799 2.185123 6.285373 2.817493 7.625969 3.287760 4.252667 8.832108 3.214299 3.095857 2.546195 3.646669 4.183007 0.000000 5.916738 4.720288 2.764690 2.179444 3.084826 1.108294 4.381041 2.183504 5.244234 2.805757 6.625415 3.820249 4.248527 7.672810 4.349281 2.532444 3.095250 2.455212 3.607670 1.773762 0.000000 5.524106 2.935418 2.757578 3.831797 2.165997 5.117592 1.106426 6.310677 2.182927 7.613054 2.821032 3.070578 8.843842 4.252705 4.360540 3.714845 4.277023 3.090886 2.496857 5.541171 5.105691 0.000000 6.382186 4.124368 2.776199 3.179582 2.187441 4.441330 1.109767 5.329615 2.184010 6.676262 2.813376 3.732024 7.739070 4.256520 4.823285 2.576011 3.731067 2.550048 3.094539 5.179126 4.405436 1.783769 0.000000 7.111804 6.430673 4.171380 2.794233 4.734201 2.184033 5.499246 1.110415 6.471911 2.178972 7.520379 5.285868 2.802056 8.658225 5.354437 2.557272 3.114880 4.154372 5.611598 3.101444 2.545470 6.231585 4.984487 0.000000 6.078457 6.162907 4.200006 2.808480 5.233509 2.184481 6.120779 1.110477 7.350423 2.179641 8.426809 4.921710 2.795660 9.710924 4.488327 3.129169 2.583895 4.958027 6.002611 2.539701 3.100501 6.604651 5.692884 1.776709 0.000000 7.961873 5.195024 4.181335 4.783745 2.795419 5.484878 2.186544 6.465477 1.110885 7.450386 2.179750 5.168356 8.597194 2.804132 6.564639 4.243389 5.684642 2.584105 3.136063 6.211033 4.912447 3.101134 2.545635 6.073579 7.172928 0.000000 7.290763 4.314194 4.168257 5.236837 2.782758 6.047284 2.178129 7.294846 1.109658 8.303050 2.178427 4.712384 9.604650 2.795277 6.229558 5.011483 6.050894 3.126137 2.560652 6.519409 5.554701 2.526909 3.096809 7.130553 7.912979 1.777789 0.000000 6.815286 6.917893 5.245445 4.245695 6.050760 2.798654 7.321903 2.179011 8.327884 1.108817 9.653470 5.861889 2.181740 10.753215 5.572169 4.769108 4.451651 5.562188 6.500400 2.583297 3.117336 7.905456 7.189148 3.093245 2.537040 7.995699 8.649499 0.000000 7.755736 7.164868 5.228489 4.239395 5.632096 2.804324 6.816336 2.178097 7.570344 1.108951 8.878257 6.176897 2.182059 9.818810 6.294668 4.416540 4.779914 4.867960 6.150650 3.144666 2.576780 7.601682 6.645540 2.528753 3.093141 7.033139 7.948212 1.774272 0.000000 7.980997 5.303011 5.219404 6.115615 4.230404 7.332677 2.794956 8.386923 2.176577 9.656424 1.108736 5.637377 10.792238 2.181810 6.928831 5.677380 6.619370 4.779973 4.414609 7.910951 7.125863 2.583012 3.122658 8.064065 8.777895 3.092267 2.532239 10.103342 9.494585 0.000000 8.608316 6.049173 5.240163 5.744083 4.246764 6.886488 2.810949 7.687372 2.179821 8.943647 1.109295 6.033523 9.916452 2.182597 7.242631 5.024580 6.299061 4.451591 4.777025 7.668789 6.646063 3.156194 2.590232 7.157427 8.129045 2.531395 3.093383 9.559336 8.751353 1.774993 0.000000 9.092199 8.806206 6.647535 5.296873 7.197565 4.279846 8.051639 2.837786 8.894164 2.198785 9.951245 7.653766 1.106466 10.960833 7.507358 5.169326 5.474466 6.487235 7.968402 4.817605 4.478602 8.825917 7.544330 2.612069 3.150622 8.342903 9.517241 3.108674 2.551953 10.581650 9.549222 0.000000 8.304173 8.610243 6.667428 5.310086 7.537315 4.281038 8.494087 2.846153 9.557740 2.198632 10.660761 7.406166 1.106308 11.817295 6.915388 5.485000 5.198452 7.031170 8.247088 4.471873 4.814614 9.098440 8.039353 3.174661 2.614574 9.179801 10.119154 2.545004 3.108600 11.142813 10.308349 1.786079 0.000000 9.218394 9.236442 7.303978 6.084767 7.938583 4.772948 9.025814 3.536856 9.888996 2.202391 11.096255 8.130205 1.105201 12.093663 7.863882 6.238441 6.259643 7.250789 8.533973 4.942752 4.931366 9.753536 8.687407 3.814670 3.814814 9.360292 10.360124 2.531315 2.525452 11.693581 10.827202 1.786568 1.786332 0.000000 10.185798 7.312449 6.654478 7.274727 5.297091 8.064780 4.284825 8.936485 2.841120 9.919587 2.199109 7.495299 10.951577 1.106547 8.907071 6.615548 8.076647 5.201372 5.480038 8.821956 7.492997 4.820702 4.487726 8.404420 9.617643 2.617405 3.155057 10.540724 9.452708 3.108808 2.551281 10.557236 11.553950 11.705951 0.000000 9.658249 6.705528 6.639304 7.574212 5.286360 8.453558 4.274759 9.550369 2.841108 10.573414 2.197139 7.179103 11.757586 1.106239 8.652372 7.127530 8.330301 5.490256 5.168817 9.037045 7.927617 4.463319 4.815804 9.194966 10.176264 3.170344 2.608533 11.042461 10.152472 2.544542 3.107981 11.507213 12.310384 12.519374 1.786091 0.000000 10.421574 7.621343 7.296809 8.024852 6.077944 9.052877 4.775154 9.965717 3.537828 11.104009 2.203523 7.929846 12.139335 1.105465 9.284579 7.393275 8.664102 6.264812 6.241230 9.764268 8.641005 4.944348 4.943467 9.457540 10.505370 3.818921 3.812923 11.690056 10.763184 2.530912 2.528720 11.762455 12.629089 12.974770 1.787346 1.786836 0.000000 2.408973 3.255933 2.730478 2.713275 4.161826 3.006889 5.169558 3.964564 6.588757 4.917400 7.723559 2.209269 6.116800 9.105380 1.100300 3.781421 2.313768 4.625142 4.427022 2.388766 3.829339 5.094814 5.281476 4.755553 3.699144 6.906856 6.763905 4.569736 5.464016 7.672195 7.809648 6.686035 5.978280 6.896325 9.377689 9.263577 9.921957 0.000000 2.409036 3.107797 2.876855 3.039800 4.250365 4.046179 4.732637 4.901809 6.253377 6.158236 7.092750 2.193831 7.220029 8.578122 1.102543 3.811906 2.330503 4.969767 4.651667 3.834238 4.874226 4.378011 4.709224 5.405212 4.500365 6.777573 6.544707 6.028553 6.732644 6.854407 7.089266 7.603024 6.991830 8.134945 9.003030 8.817121 9.245707 1.801774 0.000000 C12H24ClNO 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 0 0 0 209.58749999999992 AuxInfo=1/0/N:13,14,10,11,8,9,6,7,4,5,15,12,1,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,15.1/rA:39ClO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s2s3;s10;s11;s1s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3758158 0.2298426 0.1478934 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= 10153 NPrTT= 49214 LenC2= 8729 LenP2D= 27117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.61D-03 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= 193 195 195 195 195 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1060.40665085242 -1060.30082174359 0.105829108836 -1060.60495483610 -0.304133092512 -1060.39819206019 0.206762775905 -1060.78913734869 -0.390945288491 -1060.81461054687 -0.025473198186 -1060.81648518988 -0.001874643006 -1060.81677178621 -0.000286596331 -1060.81683471882 -0.000062932614 -1060.81691941136 -0.000084692536 -1060.81691907098 0.000000340376 -1060.81691964724 -0.000000576258 -1060.81691976130 -0.000000114054 -1060.81691981751 -0.000000056212 -1060.81691981935 -0.000000001841 -1060.81691981945 -0.000000000099 -1060.81691981943 0.000000000016 -1060.81691982 17 1.056310284045e+03 -4.676740048643e+03 1.466030437843e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886705. IVT= 148756 IEndB= 148756 NGot= 402653184 MDV= 175201248 LenX= 175201248 LenY= 175158371 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231749313. 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.09D-15 1.00D-09 XBig12= 1.87D+02 4.39D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.09D-15 1.00D-09 XBig12= 4.20D+01 1.54D+00. 117 vectors produced by pass 2 Test12= 9.09D-15 1.00D-09 XBig12= 1.05D-01 3.23D-02. 117 vectors produced by pass 3 Test12= 9.09D-15 1.00D-09 XBig12= 5.93D-05 8.53D-04. 49 vectors produced by pass 4 Test12= 9.09D-15 1.00D-09 XBig12= 5.57D-09 7.34D-06. 3 vectors produced by pass 5 Test12= 9.09D-15 1.00D-09 XBig12= 3.34D-13 4.71D-08. 1 vectors produced by pass 6 Test12= 9.09D-15 1.00D-09 XBig12= 1.69D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 521 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.797 0.074 168.085 -4.731 -4.643 116.395 221.137 9.784 275.463 -14.987 -20.254 198.728 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2069.199S 2017-11-30T20:15:07.000+01:00 -100.68507 -18.73091 -14.03538 -10.00236 -9.96329 -9.95049 -9.93142 -9.91015 -9.90565 -9.90144 -9.89405 -9.89203 -9.89087 -9.88934 -9.88071 -9.16367 -6.99018 -6.97532 -6.97521 -0.94768 -0.85861 -0.77010 -0.73946 -0.72515 -0.69342 -0.68175 -0.64689 -0.62833 -0.60092 -0.56301 -0.54951 -0.52953 -0.51680 -0.48690 -0.46438 -0.44845 -0.43074 -0.42320 -0.42111 -0.39799 -0.39200 -0.38409 -0.38014 -0.37230 -0.36816 -0.35956 -0.34682 -0.34427 -0.33695 -0.33188 -0.32593 -0.31378 -0.30860 -0.30205 -0.29591 -0.29380 -0.28988 -0.28952 -0.28424 -0.27786 -0.24830 -0.24687 -0.20575 -0.20188 -0.03390 -0.01387 0.05669 0.06987 0.07929 0.08130 0.08493 0.08779 0.09560 0.10289 0.11289 0.11926 0.12345 0.13019 0.13625 0.14343 0.14500 0.14930 0.15381 0.15877 0.16453 0.17012 0.17226 0.17310 0.17694 0.17900 0.18277 0.19194 0.19588 0.19779 0.20585 0.21708 0.21884 0.22419 0.22918 0.23512 0.24184 0.24427 0.26099 0.26726 0.26959 0.27261 0.27601 0.28987 0.29543 0.30061 0.30644 0.30909 0.31853 0.32347 0.33234 0.34191 0.34655 0.35257 0.36369 0.37820 0.38587 0.39060 0.41144 0.42156 0.42766 0.42893 0.44344 0.45387 0.47350 0.47724 0.48710 0.49648 0.50567 0.51462 0.51921 0.54680 0.59149 0.60860 0.61261 0.63920 0.68348 0.70396 0.71476 0.72130 0.75298 0.79990 0.82956 0.83916 0.85383 0.87060 0.87686 0.89140 0.90030 0.91668 0.92347 0.96415 0.97034 0.98080 0.98347 0.99669 1.01133 1.01630 1.02665 1.05164 1.06430 1.07469 1.08287 1.08651 1.10285 1.10910 1.12280 1.13992 1.16366 1.16848 1.17475 1.18191 1.18977 1.20306 1.22100 1.24357 1.25499 1.28182 1.37720 1.41523 1.51368 1.54162 1.70180 5.90540 5.91899 5.92842 8.71747 22.40326 22.47482 22.49662 22.55446 22.57798 22.58410 22.61068 22.62583 22.65084 22.66045 22.66791 22.68312 31.50495 41.56353 217.59838 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 37 38 39 Cl O N 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 H H H H H H H H H -0.019276 -0.251304 -0.108723 -0.422627 -0.394754 -0.352993 -0.356915 -0.329465 -0.334887 -0.358455 -0.361131 0.280178 -0.692659 -0.694575 -0.717991 0.225178 0.222940 0.201819 0.256634 0.201497 0.202726 0.234874 0.181796 0.188161 0.188648 0.181439 0.198095 0.201215 0.199495 0.204066 0.194080 0.210488 0.211599 0.220438 0.208123 0.213684 0.217014 0.274764 0.276805 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 Cl O N C C C C C C C C C C C C -0.019276 -0.251304 -0.108723 0.025491 0.063700 0.051229 0.059755 0.047344 0.044647 0.042255 0.037015 0.280178 -0.050134 -0.055754 -0.166422 0.00000 -7.06068248e-01 -2.24508936e+00 7.44827267e-01 1.67797120e+02 7.35745512e-02 1.68085491e+02 -4.73083307e+00 -4.64258758e+00 1.16394933e+02 -11.9983 -5.5816 -1.8206 -0.0020 -0.0014 0.0017 14.3845 24.6273 31.9534 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3761 24.5815 31.8794 47.1218 50.6358 61.6904 79.6341 84.4736 96.0493 125.5177 132.7140 135.3317 165.9111 189.1882 196.3733 227.5258 242.7607 278.5113 304.0482 330.0335 350.7018 376.2409 427.8919 457.5825 520.0942 561.1656 624.9103 725.9027 728.9365 742.4753 752.8960 757.2662 779.1182 835.7528 839.1367 891.3521 894.5504 921.2926 948.0146 959.7261 988.4857 1004.6598 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