Gaussian 09 GINC-KIMIK2123 CBGUSER 000086910 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 265.65229999999985 0 1 AuxInfo=1/0/N:15,14,12,13,11,8,9,16,17,18,19,7,4,10,6,3,20,5,1,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:36ClNC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s2;s3;s5;s7;s6;s8s11;s6;s9;s13s14;s10;s10;s16;s17;s1s18s19;s4;s4;s2;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22833.inp" -scrdir="/scratch/" chk=000086910.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000086910 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 14 12 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 1 34.9688527 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 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 3 2 0 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 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 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 4 7 23 4 5 8 21 22 6 9 11 13 10 24 25 12 26 14 27 16 17 12 28 29 15 30 15 31 32 18 33 19 34 20 35 20 36 1.721 1.4616 1.4549 1.0205 1.4976 1.4045 1.3952 1.0995 1.0958 1.4153 1.4044 1.4045 1.4043 1.5056 1.098 1.0982 1.3916 1.087 1.3952 1.0856 1.3877 1.388 1.3952 1.0881 1.0862 1.3952 1.088 1.3919 1.0861 1.0861 1.3949 1.0864 1.3949 1.0865 1.395 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 4 4 5 2 2 2 3 3 21 3 3 6 5 5 11 2 2 2 10 10 24 3 3 12 5 5 14 7 7 16 6 6 12 8 8 11 6 6 15 9 9 15 13 13 14 10 10 18 10 10 19 16 16 20 17 17 20 1 1 18 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 23 23 5 8 8 3 21 22 21 22 22 6 9 9 11 13 13 10 24 25 24 25 25 12 26 26 14 27 27 16 17 17 12 28 28 11 29 29 15 30 30 15 31 31 14 32 32 18 33 33 19 34 34 20 35 35 20 36 36 18 19 19 110.7839 109.0881 109.168 122.0121 117.305 120.6829 112.1639 108.7677 111.8254 108.1708 111.5238 103.9628 119.2669 121.457 119.2761 119.2792 119.2763 121.4444 111.879 110.3509 110.6049 108.7734 108.9843 106.0591 120.0473 120.9942 118.9582 120.6781 122.7464 116.5683 119.5024 119.4904 121.0072 120.6747 120.5391 118.7861 120.0489 120.0196 119.9314 120.6847 120.5303 118.785 120.0467 119.9886 119.9643 120.038 119.9521 120.0099 119.4977 121.083 119.4192 119.4995 121.0935 119.4069 120.0018 119.1957 120.8024 119.9981 119.1926 120.8093 120.0032 120.0011 119.9957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 23 23 23 4 4 4 23 23 23 5 5 5 8 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 5 5 13 13 5 5 11 11 2 2 24 24 25 25 3 3 26 26 5 5 27 27 7 7 17 17 7 7 16 16 6 6 28 28 6 6 30 30 9 9 31 31 10 10 33 33 10 10 34 34 16 16 35 35 17 17 36 36 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 12 12 12 12 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 21 22 3 21 22 10 24 25 10 24 25 2 21 22 2 21 22 6 9 6 9 12 26 12 26 11 13 11 13 14 27 14 27 12 28 12 28 15 30 15 30 16 17 16 17 16 17 11 29 11 29 15 31 15 31 18 33 18 33 19 34 19 34 8 29 8 29 14 32 14 32 13 32 13 32 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 18 179.5518 59.9439 -54.2989 -60.2517 -179.8596 65.8976 -179.8492 -58.5943 58.4491 60.002 -178.7431 -61.6997 89.9974 -150.0464 -36.3155 -89.9929 29.9633 143.6942 179.9942 0.0005 -0.0158 179.9905 -179.9774 0.1871 0.0321 -179.8034 -0.0038 -179.9946 179.9901 -0.0008 -179.9904 -0.9981 0.0159 179.0082 0.0072 179.993 179.9978 -0.0163 -0.0172 -179.991 179.9921 0.0183 -90.0403 89.9995 147.7975 -32.1627 32.5889 -147.3712 -0.0286 -179.9693 179.8103 -0.1305 -0.0131 179.7701 -179.0655 0.7177 -179.9469 0.1526 0.0126 -179.8879 179.9573 -0.1436 -0.0022 179.8969 0.009 179.9498 -179.9771 -0.0363 0.0203 -179.9281 179.9945 0.0462 -0.005 179.9433 -179.7883 0.16 -0.0174 -179.9813 179.8847 -0.0791 -0.0034 179.9719 -179.9041 0.0711 179.9885 0.012 -0.0482 179.9753 -179.9781 -0.0016 0.0471 -179.9764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 216 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= 12246 NPrTT= 61892 LenC2= 10316 LenP2D= 32935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.24D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00289 0.00687 0.00880 0.01590 0.01653 0.01989 0.01998 0.02035 0.02083 0.02091 0.02092 0.02095 0.02144 0.02156 0.02157 0.02158 0.02162 0.02164 0.02168 0.02169 0.02174 0.02180 0.02183 0.02199 0.02217 0.02283 0.02349 0.02442 0.05049 0.05383 0.06600 0.06657 0.09923 0.10065 0.11792 0.13417 0.13557 0.15500 0.15952 0.15971 0.15997 0.16000 0.16000 0.16001 0.16002 0.16008 0.16042 0.16073 0.19883 0.21993 0.22011 0.22063 0.22190 0.22351 0.22588 0.23066 0.23414 0.23647 0.24509 0.24815 0.24989 0.25534 0.25733 0.28223 0.32205 0.33060 0.33828 0.33898 0.34047 0.34284 0.35039 0.35050 0.35157 0.35163 0.35189 0.35226 0.35238 0.35255 0.35263 0.35324 0.35546 0.36793 0.37694 0.38871 0.41620 0.42098 0.42476 0.42865 0.43653 0.44315 0.44681 0.45660 0.45789 0.45902 0.46141 0.46320 0.46495 0.46688 0.46892 0.47519 0.51811 RFO step: Lambda=-6.94199845D-08. 1 2 3 0.00228348 0.00000228 0.00000000 0.00000115 0.00000010 0.00000010 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 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 3.45447 2.80711 2.78980 1.94483 2.87391 2.73350 2.64528 2.09152 2.11602 2.74276 2.71644 2.70956 2.71142 2.88011 2.09908 2.11631 2.70071 2.07151 2.63959 2.07095 2.67743 2.67974 2.63597 2.07221 2.06983 2.63742 2.07258 2.70355 2.07050 2.07005 2.67143 2.07277 2.66920 2.06884 2.65990 2.06711 2.66152 2.06740 1.99155 1.95855 1.96410 2.10850 2.09345 2.08113 1.94668 1.88175 1.95439 1.90757 1.91583 1.85455 2.07978 2.14101 2.06240 2.08521 2.08310 2.11487 1.95718 1.86580 1.97867 1.90753 1.90497 1.84493 2.12214 2.07860 2.08241 2.11518 2.08576 2.08216 2.10322 2.10655 2.07315 2.10213 2.07600 2.10506 2.09596 2.08615 2.10107 2.11158 2.07081 2.10080 2.10167 2.09532 2.08620 2.09244 2.10108 2.08966 2.11429 2.09203 2.07687 2.11078 2.06862 2.10376 2.06885 2.11119 2.10313 2.07246 2.10929 2.10144 2.07752 2.07886 2.12679 -3.01300 1.17582 -0.85818 -0.75253 -2.84689 1.40229 -3.01641 -0.92613 1.09974 1.00908 3.09936 -1.15795 1.36395 -2.84016 -0.81261 -1.76183 0.31725 2.34480 -3.11949 0.01994 0.00640 -3.13736 3.12446 -0.00876 -0.00157 -3.13479 -0.00678 3.13765 3.13689 -0.00187 -3.13754 0.01810 0.00190 -3.12564 0.00229 -3.13946 3.14098 -0.00076 -0.00129 3.14030 -3.13999 0.00160 -2.55093 0.61582 1.66652 -1.44992 -0.34342 2.82333 -0.00303 3.14049 3.13018 -0.00949 0.00119 -3.13861 3.12877 -0.01103 -3.10478 0.03702 0.01214 -3.12924 3.10891 -0.04178 -0.00796 3.12454 0.00262 -3.14092 -3.13882 0.00083 0.00442 -3.14005 -3.13716 0.00154 -0.00440 3.14006 3.13542 -0.00331 -0.00704 -3.14157 3.13435 -0.00018 -0.00115 -3.14117 -3.13346 0.00970 -3.13831 -0.00245 -0.00375 3.13211 -3.14084 0.00648 -0.00082 -3.13667 0.00003 -0.00006 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00004 0.00003 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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 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0.00012 -0.00024 0.00011 -0.00001 0.00013 -0.00013 0.00003 0.00006 -0.00009 -0.00003 0.00011 -0.00008 0.00000 -0.00003 0.00004 0.00002 -0.00005 0.00003 -0.00008 0.00005 0.00003 -0.00005 0.00006 -0.00001 -0.00004 0.00000 0.00004 -0.00009 0.00000 0.00009 -0.00009 -0.00006 0.00015 -0.00323 -0.00317 -0.00301 -0.00363 -0.00358 -0.00341 -0.00079 -0.00093 -0.00090 -0.00061 -0.00075 -0.00071 0.00132 0.00127 0.00109 0.00141 0.00137 0.00119 0.00020 0.00025 0.00010 0.00015 -0.00014 -0.00015 -0.00005 -0.00006 -0.00008 -0.00002 -0.00013 -0.00007 0.00000 -0.00002 0.00005 0.00003 0.00002 -0.00006 -0.00004 -0.00013 0.00005 0.00010 0.00012 0.00016 0.00068 0.00114 0.00066 0.00112 0.00065 0.00111 -0.00001 -0.00004 0.00000 -0.00003 -0.00001 0.00006 0.00002 0.00008 0.00041 0.00052 -0.00004 0.00006 -0.00042 -0.00034 0.00003 0.00011 0.00002 0.00006 0.00011 0.00014 -0.00001 0.00001 -0.00006 -0.00004 -0.00001 -0.00003 -0.00008 -0.00010 0.00008 0.00003 -0.00002 -0.00008 -0.00005 -0.00004 -0.00014 -0.00012 -0.00019 -0.00011 -0.00014 -0.00005 0.00018 0.00009 0.00016 0.00008 3.45486 2.80695 2.78984 1.94488 2.87392 2.73341 2.64533 2.09155 2.11601 2.74274 2.71637 2.70951 2.71139 2.88029 2.09907 2.11628 2.70066 2.07149 2.63964 2.07093 2.67732 2.67978 2.63603 2.07220 2.06983 2.63746 2.07256 2.70350 2.07049 2.07005 2.67153 2.07273 2.66926 2.06881 2.65981 2.06710 2.66145 2.06738 1.99152 1.95865 1.96376 2.10863 2.09333 2.08112 1.94671 1.88172 1.95450 1.90752 1.91593 1.85438 2.07985 2.14091 2.06243 2.08517 2.08310 2.11491 1.95724 1.86589 1.97854 1.90734 1.90509 1.84497 2.12210 2.07866 2.08240 2.11516 2.08593 2.08201 2.10335 2.10631 2.07326 2.10212 2.07613 2.10493 2.09599 2.08621 2.10098 2.11155 2.07092 2.10072 2.10166 2.09528 2.08624 2.09246 2.10103 2.08969 2.11421 2.09208 2.07690 2.11073 2.06868 2.10375 2.06881 2.11118 2.10317 2.07237 2.10929 2.10152 2.07744 2.07880 2.12693 -3.01623 1.17265 -0.86118 -0.75616 -2.85047 1.39888 -3.01721 -0.92706 1.09884 1.00847 3.09862 -1.15867 1.36527 -2.83889 -0.81151 -1.76041 0.31862 2.34599 -3.11929 0.02018 0.00650 -3.13721 3.12431 -0.00892 -0.00162 -3.13485 -0.00686 3.13763 3.13675 -0.00193 -3.13754 0.01807 0.00195 -3.12562 0.00231 -3.13952 3.14094 -0.00089 -0.00124 3.14040 -3.13987 0.00176 -2.55024 0.61696 1.66718 -1.44880 -0.34277 2.82444 -0.00304 3.14045 3.13017 -0.00952 0.00118 -3.13855 3.12878 -0.01095 -3.10436 0.03754 0.01210 -3.12918 3.10848 -0.04212 -0.00793 3.12465 0.00264 -3.14086 -3.13871 0.00097 0.00441 -3.14004 -3.13722 0.00151 -0.00441 3.14003 3.13534 -0.00341 -0.00696 -3.14154 3.13432 -0.00025 -0.00120 -3.14120 -3.13360 0.00958 -3.13850 -0.00256 -0.00389 3.13206 -3.14067 0.00658 -0.00066 -3.13660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000012 0.008335 0.002283 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.095685e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 4 7 23 4 5 8 21 22 6 9 11 13 10 24 25 12 26 14 27 16 17 12 28 29 15 30 15 31 32 18 33 19 34 20 35 20 36 1.828 1.4855 1.4763 1.0292 1.5208 1.4465 1.3998 1.1068 1.1198 1.4514 1.4375 1.4338 1.4348 1.5241 1.1108 1.1199 1.4292 1.0962 1.3968 1.0959 1.4168 1.4181 1.3949 1.0966 1.0953 1.3957 1.0968 1.4307 1.0957 1.0954 1.4137 1.0969 1.4125 1.0948 1.4076 1.0939 1.4084 1.094 -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 4 4 7 4 4 5 2 2 2 3 3 21 3 3 6 5 5 11 2 2 2 10 10 24 3 3 12 5 5 14 7 7 16 6 6 12 8 8 11 6 6 15 9 9 15 13 13 14 10 10 18 10 10 19 16 16 20 17 17 20 1 1 18 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 23 23 5 8 8 3 21 22 21 22 22 6 9 9 11 13 13 10 24 25 24 25 25 12 26 26 14 27 27 16 17 17 12 28 28 11 29 29 15 30 30 15 31 31 14 32 32 18 33 33 19 34 34 20 35 35 20 36 36 18 19 19 114.1072 112.2164 112.5345 120.8084 119.9456 119.2399 111.5368 107.8161 111.9785 109.2956 109.7689 106.2582 119.1624 122.6709 118.1666 119.4738 119.3526 121.1734 112.138 106.9027 113.3695 109.2937 109.1467 105.7068 121.5898 119.095 119.3134 121.1909 119.5055 119.2988 120.5059 120.6963 118.7825 120.4429 118.9461 120.611 120.0898 119.5275 120.3826 120.9845 118.6487 120.3668 120.4165 120.0528 119.5306 119.8882 120.3829 119.7287 121.1397 119.8644 118.9959 120.9386 118.523 120.5363 118.5365 120.962 120.5002 118.7432 120.8534 120.4034 119.0332 119.1102 121.8558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 23 23 23 4 4 4 23 23 23 5 5 5 8 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 5 5 13 13 5 5 11 11 2 2 24 24 25 25 3 3 26 26 5 5 27 27 7 7 17 17 7 7 16 16 6 6 28 28 6 6 30 30 9 9 31 31 10 10 33 33 10 10 34 34 16 16 35 35 17 17 36 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 12 12 12 12 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 21 22 3 21 22 10 24 25 10 24 25 2 21 22 2 21 22 6 9 6 9 12 26 12 26 11 13 11 13 14 27 14 27 12 28 12 28 15 30 15 30 16 17 16 17 16 17 11 29 11 29 15 31 15 31 18 33 18 33 19 34 19 34 8 29 8 29 14 32 14 32 13 32 13 32 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 -172.6323 67.3698 -49.1699 -43.1168 -163.1148 80.3455 -172.8278 -53.0633 63.0105 57.8159 177.5805 -66.3457 78.1486 -162.7291 -46.559 -100.9452 18.1771 134.3472 -178.7334 1.1422 0.3667 -179.7577 179.0183 -0.5021 -0.0898 -179.6101 -0.3885 179.7744 179.7303 -0.1069 -179.7678 1.0369 0.109 -179.0862 0.131 -179.8777 179.9651 -0.0436 -0.0738 179.9258 -179.9082 0.0915 -146.1573 35.2838 95.4844 -83.0745 -19.6765 161.7646 -0.1735 179.937 179.3459 -0.5436 0.0683 -179.8291 179.2652 -0.6322 -177.8906 2.1213 0.6956 -179.2925 178.1274 -2.3937 -0.456 179.0229 0.15 -179.9614 -179.8412 0.0474 0.2534 -179.9118 -179.7462 0.0885 -0.2519 179.9123 179.6461 -0.1898 -0.4033 -179.9985 179.5849 -0.0103 -0.0657 -179.9756 -179.5342 0.556 -179.812 -0.1403 -0.2149 179.4567 -179.9571 0.3715 -0.0468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 265.65229999999985 AuxInfo=1/0/N:15,14,12,13,11,8,9,16,17,18,19,7,4,10,6,3,20,5,1,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:36ClNC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s2;s3;s5;s7;s6;s8s11;s6;s9;s13s14;s10;s10;s16;s17;s1s18s19;s4;s4;s2;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.682955 0.000000 9.011622 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6.881184 0.000000 9.207432 2.485569 0.000000 8.337789 1.485457 1.520807 0.000000 9.662062 3.259864 1.446508 2.580433 0.000000 10.674151 4.552049 2.499010 3.901703 1.451406 0.000000 6.170520 1.476298 3.821421 2.485449 4.556943 5.926388 0.000000 9.826510 3.414882 1.399821 2.529368 2.455612 2.837909 4.751546 0.000000 9.404808 3.409074 2.530537 3.003031 1.437478 2.478427 4.405781 3.789255 0.000000 4.646904 2.489596 4.973566 3.832936 5.603990 6.872778 1.524091 5.803083 5.398385 0.000000 11.201148 5.108895 2.861807 4.382209 2.492061 1.433840 6.551805 2.446862 3.790449 7.482474 0.000000 10.814982 4.654816 2.469393 3.857561 2.855385 2.455280 6.064678 1.429153 4.291926 7.024794 1.394893 0.000000 11.340242 5.595880 3.807398 5.071671 2.491366 1.434819 6.886727 4.272649 2.833322 7.748050 2.498888 3.770869 0.000000 10.153355 4.699984 3.804479 4.399754 2.469243 2.847250 5.624074 4.924466 1.396811 6.470815 4.281062 5.126132 2.446348 0.000000 11.106433 5.661733 4.311733 5.274748 2.865590 2.463412 6.767394 5.124004 2.453841 7.581668 3.775767 4.918654 1.395661 1.430658 0.000000 4.109526 3.737776 6.192362 4.992737 6.677304 7.980409 2.553936 7.130539 6.226697 1.416833 8.719282 8.351055 8.721824 7.154310 8.368055 0.000000 4.111298 2.915258 5.200555 4.333491 5.891181 6.979906 2.557402 5.771806 5.930311 1.418055 7.399544 6.870891 7.904512 6.984238 7.910889 2.439886 0.000000 2.796499 4.901423 7.360677 6.256386 7.810664 9.032443 3.859953 8.220145 7.373031 2.465235 9.736275 9.377508 9.723217 8.207369 9.362073 1.413662 2.830878 0.000000 2.798281 4.298436 6.537688 5.736826 7.140396 8.149969 3.859883 7.060532 7.118091 2.462826 8.560200 8.072448 8.986345 8.053659 8.947490 2.826602 1.412479 2.461188 0.000000 1.828028 5.099908 7.483661 6.542000 7.989476 9.085410 4.342559 8.165204 7.743747 2.818876 9.642697 9.231083 9.822089 8.593798 9.606545 2.425038 2.427351 1.407560 1.408415 0.000000 8.585585 2.106565 2.156440 1.106787 3.466484 4.645072 2.779237 2.615060 4.056792 4.118113 4.850634 4.037134 5.922212 5.449975 6.256175 5.312736 4.542656 6.559297 5.945545 6.799566 0.000000 8.788422 2.169208 2.172245 1.119751 2.797357 4.194239 2.711462 3.334613 2.792506 4.180447 4.893355 4.558142 5.184129 4.123117 5.163695 5.109445 4.970161 6.465278 6.352286 6.969533 1.781223 0.000000 6.773655 1.029162 2.619182 2.102815 2.943349 4.163232 2.098374 3.670742 2.891811 2.728605 4.894650 4.699177 5.029516 4.033447 4.983406 3.845931 3.050948 4.901679 4.296397 5.060500 2.972829 2.629646 0.000000 6.600167 2.089702 4.100522 2.650435 5.084709 6.439310 1.110783 4.824215 5.117768 2.162271 6.901329 6.221369 7.525167 6.417857 7.522373 3.106078 3.019261 4.355653 4.292635 4.807507 2.482547 2.898572 2.977262 0.000000 6.628024 2.178358 4.184500 2.831448 4.690621 6.122309 1.119904 5.304279 4.230916 2.167183 6.929210 6.590771 6.938554 5.344912 6.622551 2.644370 3.449119 4.050559 4.618542 4.831467 3.270603 2.595768 2.556406 1.778075 0.000000 9.706486 3.541365 2.157185 2.715978 3.448945 3.933999 4.706392 1.096194 4.681690 5.730966 3.432273 2.185892 5.368770 5.905211 6.196843 7.094010 5.632202 8.160112 6.913540 8.057397 2.352353 3.611577 4.043897 4.546661 5.383092 0.000000 8.804098 2.905484 2.770723 2.639039 2.195237 3.474958 3.606774 4.159288 1.095901 4.654795 4.680796 4.949030 3.929033 2.156451 3.443176 5.366257 5.397618 6.580900 6.602750 7.098554 3.700617 2.185757 2.496569 4.344440 3.253810 4.871679 0.000000 12.057088 6.170071 3.958368 5.478750 3.481059 2.186391 7.623144 3.446963 4.662334 8.502424 1.096569 2.169321 2.720507 4.910375 4.111372 9.735778 8.348844 10.708657 9.450233 10.558014 5.925603 5.970615 5.902206 7.986126 8.001848 4.344064 5.628640 0.000000 11.406643 5.486702 3.450367 4.716569 3.950530 3.451748 6.860887 2.187494 5.387218 7.769576 2.165849 1.095309 4.661520 6.196812 5.895831 9.137847 7.493478 10.117600 8.645066 9.875402 4.702718 5.472983 5.609721 6.909778 7.470748 2.505667 6.027114 2.507250 0.000000 12.184297 6.574191 4.680122 6.038351 3.478818 2.184154 7.909321 4.901225 3.930065 8.733978 2.715738 4.105035 1.096761 3.445752 2.167581 9.737226 8.794371 10.696070 9.833328 10.719656 6.821787 6.208106 6.012262 8.525293 8.009095 5.978397 5.025780 2.475310 4.811621 0.000000 10.170773 5.199716 4.691962 5.035073 3.461191 3.942867 5.893520 5.903876 2.164353 6.653865 5.376688 6.197985 3.433445 1.095660 2.189171 7.131230 7.298849 8.147862 8.291556 8.660984 6.103031 4.601091 4.501758 6.748623 5.438596 6.835795 2.481842 5.987469 7.275875 4.345007 0.000000 11.789572 6.672962 5.407148 6.341508 3.960943 3.458056 7.720673 6.193753 3.440287 8.466152 4.663036 5.893780 2.166640 2.191129 1.095424 9.161501 8.802787 10.099573 9.767616 10.361328 7.335947 6.176287 5.941206 8.519355 7.512228 7.273879 4.338140 4.813751 6.820751 2.504152 2.513913 0.000000 4.965525 4.071752 6.405109 5.119806 6.816691 8.184904 2.760822 7.459214 6.204406 2.181335 9.026873 8.713703 8.865538 7.084825 8.393574 1.096863 3.437141 2.169065 3.923418 3.416848 5.465011 4.995875 4.207617 3.257932 2.402138 7.465402 5.233556 10.065056 9.556810 9.921269 6.943290 9.153442 0.000000 4.981028 2.586393 4.548621 3.880681 5.350814 6.331665 2.741518 4.922113 5.640537 2.166119 6.585958 5.966969 7.356852 6.754528 7.543447 3.425801 1.094785 3.925523 2.182892 3.426980 4.019228 4.712629 2.792687 3.086546 3.784670 4.736162 5.266186 7.510409 6.515075 8.187553 7.225749 8.484908 4.333945 0.000000 2.924402 5.861230 8.307081 7.167007 8.689203 9.930060 4.740277 9.227667 8.130919 3.459002 10.704575 10.392592 10.547046 8.880577 10.081983 2.187717 3.924708 1.093870 3.449230 2.177312 7.486210 7.264797 5.833395 5.209383 4.743687 9.187454 7.288904 11.677521 11.160325 11.533884 8.705162 10.759990 2.508217 5.019358 0.000000 2.925339 4.957573 6.988710 6.355031 7.606066 8.478470 4.741454 7.340807 7.722673 3.456897 8.754371 8.235758 9.325362 8.632227 9.397577 3.920587 2.185625 3.448580 1.094022 2.177179 6.519653 7.088616 4.921785 5.116593 5.587066 7.158638 7.326832 9.571966 8.706124 10.090972 8.945374 10.208522 5.017372 2.529803 4.346777 0.000000 0.6382168 0.1076127 0.1035127 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= 225 225 225 225 225 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 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 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= 12246 NPrTT= 61892 LenC2= 10293 LenP2D= 32750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.33D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1208.87055346237 -1208.97236105271 -0.101807590335 -1209.16169807682 -0.189337024107 -1209.16815389166 -0.006455814842 -1209.19256360284 -0.024409711181 -1209.19348422193 -0.000920619091 -1209.19352307746 -0.000038855530 -1209.19356027782 -0.000037200356 -1209.19356288204 -0.000002604219 -1209.19371238202 -0.000149499986 -1209.19371277315 -0.000000391126 -1209.19371268694 0.000000086208 -1209.19371282131 -0.000000134375 -1209.19371282578 -0.000000004463 -1209.19371282622 -0.000000000440 -1209.19371282624 -0.000000000027 -1209.19371282629 -0.000000000043 -1209.19371283 17 1.205394796980e+03 -5.726768472307e+03 1.865501034145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391082. IVT= 194782 IEndB= 194782 NGot= 4160749568 MDV= 3742357127 LenX= 3742357127 LenY= 3742299086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.12077338e-01 -1.14148648e-01 6.04218863e-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 7 6 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 1 0.039093761 -0.009586264 -0.023639383 -0.001586303 0.005863178 -0.007492864 0.014973289 0.024002034 0.006767793 -0.005483043 0.010004676 0.006874459 0.007957152 -0.001195120 0.006378187 -0.009179143 0.001582419 -0.007092760 0.012998042 -0.000324823 0.005050877 0.010708243 -0.003267095 0.008700088 0.000081461 -0.027713760 0.004457512 -0.024856809 0.006878748 0.016422969 -0.003599068 0.021177610 -0.007708975 -0.019865322 0.001477201 -0.015058082 -0.011540304 -0.020200859 -0.003022508 0.019639282 -0.001209509 0.013691666 -0.021245699 0.003739456 -0.015430529 0.004380503 -0.009090992 -0.002610923 0.007777246 0.007284772 -0.005214457 0.002678700 -0.016069882 -0.002306042 0.006560479 0.013555689 -0.004730725 -0.026010989 0.005551777 0.015792523 0.003540483 0.005272405 -0.000255212 -0.003252121 -0.010611364 0.010270334 -0.000115110 -0.005580848 -0.011419858 -0.003309749 0.006466489 0.000904895 -0.000005325 -0.008983208 0.012166227 0.005397682 0.002343919 0.002932296 0.005761482 0.003960793 0.004138301 -0.005181998 -0.001917754 -0.003034316 -0.001912521 0.005531681 -0.002569002 -0.004041618 0.003147701 -0.003631877 0.001731836 -0.005660767 0.002619168 -0.004083585 -0.004847109 -0.001616881 -0.003624548 -0.004284785 0.003450913 -0.002952628 0.004736327 0.001172249 0.003712133 -0.004550306 -0.002072406 0.004854108 0.002517570 -0.002883657 0.039093761 0.010334824 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1209.21731366795 -1209.21745168214 -0.000138014186 -1209.21745099670 0.000000685441 -1209.21727961652 0.000171380179 -1209.21727982834 -0.000000211818 -1209.21727999786 -0.000000169524 -1209.21728033461 -0.000000336750 -1209.21728035761 -0.000000023001 -1209.21728035809 -0.000000000476 -1209.21728035827 -0.000000000180 -1209.21728035824 0.000000000025 -1209.21728036 11 1.203963707991e+03 -5.685516019219e+03 1.845757231060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391082. IVT= 194782 IEndB= 194782 NGot= 4160749568 MDV= 3742357127 LenX= 3742357127 LenY= 3742299086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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-0.23535 0.00290 0.36433 1.83448 -1.25165 0.20738 -1.61147 0.32036 0.76009 0.49881 -1.01827 1.66297 -0.76916 -1.90617 1.50438 -1.09731 -0.54671 -0.00174 0.09046 0.03803 -0.24595 -0.03963 -0.04009 -0.00300 -0.08687 0.05715 -0.08597 -0.09283 -0.01013 -0.00117 0.01721 -0.01282 0.01244 -0.00382 0.00840 -0.00213 0.00554 0.08537 0.00197 0.01962 -0.05042 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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 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 0.74383 1.22403 0.97452 1.01050 1.08662 0.92861 1.78820 1.80243 1.79697 0.22859 0.22766 0.22796 0.73643 0.91578 0.84750 0.69477 0.97059 0.86249 1.15937 0.83099 0.83366 0.76242 0.91045 1.13129 0.99795 0.12340 0.33989 0.23138 1.17437 0.81385 0.75412 0.39773 0.85462 0.91973 0.81019 -0.05707 -0.13494 0.07173 1.17429 0.81415 0.72475 0.72141 0.82480 0.94112 0.88037 0.05838 0.26297 0.14294 1.17435 0.81375 0.75001 0.50486 0.86044 0.91815 0.82503 -0.03693 -0.04410 0.06150 1.17436 0.81381 0.75544 0.44119 0.86045 0.92468 0.82019 -0.12646 -0.07706 0.01305 1.17430 0.81420 0.72877 0.67747 0.82636 0.94156 0.87771 0.05631 0.24614 0.13555 1.17440 0.81403 0.75380 0.55711 0.86372 0.93278 0.81380 0.18417 0.14525 0.20639 1.17436 0.81398 0.75073 0.56055 0.87566 0.91454 0.82763 0.21361 0.02894 0.23055 1.17441 0.81399 0.75615 0.40875 0.87279 0.84029 0.86667 -0.05725 -0.03582 -0.08330 1.17438 0.81400 0.75256 0.56683 0.87464 0.91484 0.82359 0.21289 0.09017 0.22580 1.17440 0.81413 0.75383 0.52513 0.85665 0.94054 0.81158 0.08648 0.12313 0.15916 1.17439 0.81399 0.75278 0.55916 0.86915 0.92016 0.82140 0.19891 0.09871 0.22456 1.17441 0.81411 0.75353 0.53742 0.85314 0.93974 0.81256 0.07888 0.14418 0.15769 1.17441 0.81415 0.75404 0.53395 0.85804 0.93507 0.81330 0.11751 0.07954 0.16227 1.17439 0.81406 0.75214 0.55169 0.87928 0.84986 0.88197 0.10686 0.18786 0.22559 1.17439 0.81401 0.75280 0.56436 0.89342 0.84923 0.86743 0.13881 0.22301 0.09673 1.17438 0.81409 0.75307 0.51890 0.90017 0.85656 0.85933 0.13658 0.17640 0.02128 1.17438 0.81408 0.75317 0.52010 0.87513 0.84289 0.89780 0.00968 0.12509 0.19840 1.17452 0.81399 0.75192 0.64160 0.78041 0.88998 0.85757 0.02357 0.11157 0.05795 0.51647 0.25210 0.51236 0.30157 0.50170 0.21707 0.51177 0.26141 0.51293 0.29171 0.51637 0.24589 0.51796 0.23655 0.51566 0.24472 0.51605 0.25547 0.51574 0.24597 0.51613 0.25624 0.51591 0.25427 0.51534 0.24718 0.51015 0.20885 0.51193 0.23435 0.51173 0.23448 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 N C 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 H -0.067491 -0.320807 0.395649 -0.545173 0.172933 0.400346 -0.478373 -0.445450 -0.390562 0.443322 -0.449708 -0.245035 -0.433210 -0.265666 -0.242279 -0.423713 -0.374200 -0.210764 -0.210727 -0.103071 0.231438 0.186067 0.281232 0.226814 0.195358 0.237743 0.245495 0.239615 0.228485 0.238296 0.227630 0.229816 0.237484 0.281001 0.253724 0.253783 0.00000 -1.09095626e+00 -1.12596944e-01 6.23888798e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7729 -0.2862 1.5858 3.2071 -137.8800 -113.9240 -121.5022 -0.1526 13.6051 -4.3545 -13.4446 10.5114 2.9332 -0.1526 13.6051 -4.3545 -311.1959 13.4053 34.0878 -69.8157 -3.3428 2.2095 -47.3524 8.1808 11.7528 -17.8995 -12107.9679 -1362.9714 -974.0369 295.2410 668.4867 308.2350 -48.3422 170.8304 -46.8463 -2010.9658 -2046.7609 -406.2371 -115.4838 105.6631 110.7806 0 -1209.2172804 6.477E-9 2.747E-5 -9.9957363,7.8149818,2.1807545,-0.1134726,10.1150229,-3.2374522 C01 [X(C18H16Cl1N1)] -1.0909563 -0.1125969 0.6238888 @ 0.000024491 -0.000012151 -0.000007897 -0.000083034 0.000014639 0.000060703 -0.000015101 -0.000045732 -0.000002965 0.000082527 -0.000007183 -0.000073749 0.000000876 0.000010941 -0.000004767 -0.000010210 -0.000001119 -0.000018757 -0.000053201 0.000042976 -0.000032240 0.000004806 0.000025880 -0.000008196 0.000018448 0.000067720 0.000022351 0.000079436 -0.000088759 0.000015132 -0.000014080 -0.000039099 -0.000002105 0.000030355 0.000016366 0.000007627 -0.000004960 0.000045010 -0.000002917 -0.000033927 -0.000018883 -0.000024423 0.000025334 -0.000020922 0.000028778 -0.000056104 0.000035500 0.000034556 -0.000027529 0.000027632 -0.000019864 0.000029439 0.000006119 -0.000038649 0.000027784 -0.000014870 -0.000004126 -0.000033795 -0.000010913 0.000039099 -0.000008823 0.000006080 0.000027451 -0.000008243 -0.000002688 0.000004694 0.000030497 -0.000024284 0.000004958 0.000023198 0.000002383 -0.000002264 -0.000019198 0.000005488 0.000011889 0.000000137 0.000002479 -0.000010336 -0.000008203 -0.000010806 0.000000769 0.000009595 0.000016472 -0.000007916 -0.000005124 -0.000000514 -0.000012833 0.000002499 -0.000010255 -0.000002201 -0.000001349 0.000007432 0.000012446 -0.000007498 0.000006913 -0.000002162 -0.000000923 -0.000004302 -0.000005685 0.000011589 -0.000006177 0.000002773 -0.000006825 -0.000008040 0.000010635 -0.000002882 -0.000013331 0.000000190 265.65229999999985 AuxInfo=1/0/N:15,14,12,13,11,8,9,16,17,18,19,7,4,10,6,3,20,5,1,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:36ClNC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s2;s3;s5;s7;s6;s8s11;s6;s9;s13s14;s10;s10;s16;s17;s1s18s19;s4;s4;s2;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000086910 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H16ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.65229999999985 0 1 AuxInfo=1/0/N:15,14,12,13,11,8,9,16,17,18,19,7,4,10,6,3,20,5,1,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:36ClNC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s2;s3;s5;s7;s6;s8s11;s6;s9;s13s14;s10;s10;s16;s17;s1s18s19;s4;s4;s2;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9594.inp" -scrdir="/scratch/" chk=000086910-Freq.chk nprocshared=8 mem=31GB #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 000086910 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 14 12 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 1 34.9688527 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 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 3 2 0 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 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| 0.000173 0.000053 0.070981 0.026630 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.393633e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1426.5778125832 240 556 240 74 74 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 0 265.65229999999985 AuxInfo=1/0/N:15,14,12,13,11,8,9,16,17,18,19,7,4,10,6,3,20,5,1,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:36ClNC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s2;s3;s5;s7;s6;s8s11;s6;s9;s13s14;s10;s10;s16;s17;s1s18s19;s4;s4;s2;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.881184 0.000000 9.207432 2.485570 0.000000 8.337790 1.485457 1.520807 0.000000 9.662062 3.259863 1.446508 2.580432 0.000000 10.674152 4.552049 2.499010 3.901702 1.451406 0.000000 6.170521 1.476297 3.821421 2.485449 4.556942 5.926388 0.000000 9.826510 3.414882 1.399820 2.529368 2.455612 2.837909 4.751546 0.000000 9.404808 3.409075 2.530538 3.003031 1.437478 2.478427 4.405781 3.789255 0.000000 4.646904 2.489596 4.973566 3.832937 5.603990 6.872778 1.524092 5.803083 5.398385 0.000000 11.201148 5.108896 2.861807 4.382208 2.492062 1.433840 6.551804 2.446862 3.790450 7.482474 0.000000 10.814982 4.654816 2.469392 3.857560 2.855385 2.455279 6.064678 1.429153 4.291926 7.024794 1.394893 0.000000 11.340243 5.595880 3.807398 5.071671 2.491366 1.434819 6.886727 4.272649 2.833322 7.748050 2.498888 3.770869 0.000000 10.153354 4.699983 3.804479 4.399753 2.469242 2.847250 5.624073 4.924465 1.396811 6.470815 4.281062 5.126132 2.446348 0.000000 11.106433 5.661734 4.311734 5.274748 2.865591 2.463412 6.767395 5.124004 2.453841 7.581669 3.775767 4.918654 1.395661 1.430659 0.000000 4.109526 3.737776 6.192363 4.992737 6.677303 7.980410 2.553937 7.130540 6.226697 1.416833 8.719282 8.351055 8.721825 7.154310 8.368056 0.000000 4.111299 2.915258 5.200555 4.333491 5.891181 6.979906 2.557403 5.771806 5.930311 1.418054 7.399544 6.870891 7.904513 6.984237 7.910889 2.439886 0.000000 2.796500 4.901423 7.360678 6.256386 7.810664 9.032444 3.859955 8.220146 7.373032 2.465235 9.736276 9.377508 9.723218 8.207369 9.362073 1.413662 2.830878 0.000000 2.798281 4.298435 6.537688 5.736826 7.140396 8.149969 3.859883 7.060532 7.118091 2.462825 8.560200 8.072448 8.986345 8.053658 8.947491 2.826601 1.412479 2.461188 0.000000 1.828028 5.099907 7.483661 6.542000 7.989475 9.085409 4.342559 8.165204 7.743747 2.818876 9.642697 9.231082 9.822089 8.593797 9.606545 2.425038 2.427351 1.407561 1.408414 0.000000 8.585585 2.106565 2.156440 1.106787 3.466483 4.645071 2.779237 2.615060 4.056792 4.118113 4.850634 4.037133 5.922212 5.449974 6.256174 5.312736 4.542656 6.559297 5.945546 6.799565 0.000000 8.788422 2.169208 2.172244 1.119751 2.797356 4.194238 2.711462 3.334613 2.792506 4.180447 4.893354 4.558141 5.184128 4.123117 5.163696 5.109446 4.970161 6.465279 6.352286 6.969533 1.781223 0.000000 6.773655 1.029161 2.619183 2.102815 2.943348 4.163232 2.098374 3.670742 2.891811 2.728605 4.894651 4.699176 5.029517 4.033446 4.983407 3.845931 3.050948 4.901679 4.296397 5.060499 2.972829 2.629645 0.000000 6.600167 2.089701 4.100521 2.650435 5.084708 6.439309 1.110782 4.824214 5.117768 2.162271 6.901329 6.221368 7.525166 6.417857 7.522373 3.106077 3.019261 4.355653 4.292634 4.807507 2.482547 2.898572 2.977261 0.000000 6.628025 2.178357 4.184500 2.831447 4.690620 6.122308 1.119904 5.304278 4.230916 2.167183 6.929210 6.590770 6.938554 5.344912 6.622552 2.644371 3.449119 4.050560 4.618542 4.831467 3.270603 2.595768 2.556406 1.778074 0.000000 9.706486 3.541366 2.157185 2.715978 3.448945 3.933999 4.706392 1.096194 4.681690 5.730966 3.432273 2.185892 5.368770 5.905210 6.196843 7.094010 5.632203 8.160112 6.913540 8.057396 2.352353 3.611576 4.043897 4.546661 5.383092 0.000000 8.804098 2.905484 2.770724 2.639039 2.195236 3.474959 3.606774 4.159289 1.095901 4.654795 4.680796 4.949029 3.929034 2.156451 3.443177 5.366258 5.397617 6.580900 6.602750 7.098554 3.700616 2.185757 2.496569 4.344440 3.253809 4.871679 0.000000 12.057088 6.170071 3.958368 5.478750 3.481059 2.186391 7.623144 3.446962 4.662334 8.502424 1.096569 2.169321 2.720507 4.910375 4.111371 9.735779 8.348844 10.708658 9.450233 10.558014 5.925603 5.970614 5.902206 7.986126 8.001848 4.344064 5.628640 0.000000 11.406643 5.486702 3.450366 4.716568 3.950530 3.451748 6.860886 2.187494 5.387218 7.769575 2.165849 1.095309 4.661520 6.196812 5.895831 9.137847 7.493478 10.117600 8.645065 9.875401 4.702717 5.472982 5.609721 6.909777 7.470747 2.505665 6.027114 2.507251 0.000000 12.184297 6.574191 4.680122 6.038351 3.478819 2.184154 7.909321 4.901225 3.930065 8.733979 2.715738 4.105035 1.096762 3.445752 2.167581 9.737227 8.794371 10.696071 9.833328 10.719656 6.821787 6.208106 6.012262 8.525293 8.009095 5.978397 5.025781 2.475310 4.811621 0.000000 10.170773 5.199716 4.691962 5.035073 3.461190 3.942866 5.893520 5.903875 2.164352 6.653865 5.376688 6.197985 3.433445 1.095659 2.189172 7.131230 7.298849 8.147862 8.291555 8.660983 6.103030 4.601091 4.501758 6.748622 5.438596 6.835795 2.481842 5.987469 7.275875 4.345007 0.000000 11.789572 6.672962 5.407148 6.341508 3.960943 3.458056 7.720674 6.193753 3.440287 8.466153 4.663036 5.893780 2.166640 2.191129 1.095424 9.161501 8.802787 10.099573 9.767616 10.361328 7.335947 6.176287 5.941206 8.519355 7.512228 7.273879 4.338140 4.813751 6.820751 2.504152 2.513913 0.000000 4.965525 4.071752 6.405110 5.119806 6.816690 8.184904 2.760822 7.459214 6.204407 2.181335 9.026873 8.713702 8.865538 7.084825 8.393575 1.096863 3.437141 2.169065 3.923417 3.416849 5.465011 4.995875 4.207617 3.257932 2.402138 7.465403 5.233556 10.065056 9.556809 9.921269 6.943290 9.153442 0.000000 4.981028 2.586393 4.548621 3.880681 5.350814 6.331665 2.741518 4.922113 5.640537 2.166119 6.585958 5.966968 7.356852 6.754527 7.543447 3.425801 1.094785 3.925523 2.182892 3.426979 4.019228 4.712629 2.792687 3.086546 3.784669 4.736161 5.266186 7.510409 6.515074 8.187553 7.225749 8.484908 4.333945 0.000000 2.924403 5.861229 8.307081 7.167007 8.689202 9.930060 4.740278 9.227667 8.130919 3.459001 10.704574 10.392591 10.547046 8.880576 10.081983 2.187716 3.924707 1.093869 3.449229 2.177312 7.486210 7.264797 5.833394 5.209383 4.743687 9.187453 7.288904 11.677521 11.160325 11.533884 8.705161 10.759990 2.508217 5.019358 0.000000 2.925339 4.957573 6.988710 6.355031 7.606065 8.478470 4.741454 7.340808 7.722673 3.456896 8.754371 8.235758 9.325363 8.632226 9.397578 3.920586 2.185625 3.448580 1.094022 2.177178 6.519653 7.088616 4.921785 5.116592 5.587066 7.158638 7.326832 9.571967 8.706124 10.090972 8.945373 10.208522 5.017372 2.529803 4.346777 0.000000 C18H16ClN 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 0 265.65229999999985 AuxInfo=1/0/N:15,14,12,13,11,8,9,16,17,18,19,7,4,10,6,3,20,5,1,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:36ClNC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s2;s3;s5;s7;s6;s8s11;s6;s9;s13s14;s10;s10;s16;s17;s1s18s19;s4;s4;s2;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6382168 0.1076127 0.1035127 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= 12246 NPrTT= 61892 LenC2= 10293 LenP2D= 32750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.33D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1208.93805755723 -1209.02347062653 -0.085413069302 -1209.18912147486 -0.165650848334 -1209.19243355582 -0.003312080958 -1209.21611531472 -0.023681758896 -1209.21740478338 -0.001289468663 -1209.21744089815 -0.000036114766 -1209.21745810524 -0.000017207093 -1209.21730530149 0.000152803751 -1209.21730440136 0.000000900125 -1209.21730586649 -0.000001465127 -1209.21730595898 -0.000000092488 -1209.21730598562 -0.000000026643 -1209.21730598630 -0.000000000676 -1209.21730598642 -0.000000000121 -1209.21730598650 -0.000000000081 -1209.21730599 16 1.203963661845e+03 -5.685516132245e+03 1.845757351831e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391478. IVT= 195178 IEndB= 195178 NGot= 4160749568 MDV= 3742356731 LenX= 3742356731 LenY= 3742298690 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= 28920 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= 4160748964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207083. 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= 28920 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= 1.23D-14 1.00D-09 XBig12= 5.48D+02 1.45D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.09D+02 1.66D+00. 108 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 6.38D-01 1.03D-01. 108 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 4.76D-04 2.75D-03. 77 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 8.74D-08 2.13D-05. 11 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.19D-11 2.66D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 3.27D-15 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 523 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.211 -8.533 215.006 -16.032 17.234 161.420 409.643 -23.144 465.780 -51.581 54.438 320.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2029.100S 2017-06-16T18:22:53.000+02:00 -100.69814 -13.98847 -9.96470 -9.93337 -9.93059 -9.92272 -9.92174 -9.92115 -9.91974 -9.91947 -9.91802 -9.91660 -9.91273 -9.91185 -9.91173 -9.91119 -9.91064 -9.91058 -9.90994 -9.90898 -9.17718 -7.00286 -6.98925 -6.98893 -0.83448 -0.80570 -0.79749 -0.75975 -0.74994 -0.71558 -0.68731 -0.68549 -0.67558 -0.66218 -0.61996 -0.58668 -0.56613 -0.56056 -0.55745 -0.53158 -0.52499 -0.47061 -0.46579 -0.45544 -0.44789 -0.43703 -0.42432 -0.41344 -0.40642 -0.40359 -0.38882 -0.38729 -0.38073 -0.37413 -0.36512 -0.36175 -0.35517 -0.34844 -0.34276 -0.33942 -0.33088 -0.31389 -0.31360 -0.29906 -0.29404 -0.29030 -0.28127 -0.26451 -0.25798 -0.23651 -0.22688 -0.21583 -0.19892 -0.17611 -0.07617 -0.04840 -0.04624 -0.04453 -0.01591 -0.01083 0.04183 0.06399 0.08415 0.09491 0.09715 0.10289 0.10702 0.10909 0.11961 0.12308 0.12923 0.13594 0.13980 0.14476 0.14614 0.14759 0.15905 0.15999 0.17155 0.17443 0.18086 0.18937 0.20065 0.20206 0.21187 0.21993 0.22498 0.22954 0.24505 0.25143 0.25738 0.26193 0.26544 0.27362 0.28089 0.29102 0.29705 0.29804 0.30339 0.31441 0.32113 0.32706 0.32873 0.33191 0.34137 0.34802 0.35182 0.35743 0.36019 0.36333 0.36575 0.36819 0.37907 0.38239 0.38616 0.38826 0.39230 0.39588 0.40007 0.40274 0.40620 0.41188 0.41717 0.42222 0.42333 0.42596 0.43172 0.44396 0.45413 0.46097 0.46702 0.47947 0.48834 0.50050 0.51135 0.51826 0.54123 0.55501 0.57443 0.57563 0.58789 0.60803 0.61664 0.62018 0.63057 0.63271 0.63934 0.65725 0.68844 0.69049 0.69484 0.72037 0.72588 0.73560 0.74479 0.77230 0.77896 0.79540 0.80667 0.82656 0.87430 0.88150 0.88900 0.89278 0.90866 0.93901 0.95512 0.95812 0.95972 0.98069 0.98718 0.99631 1.00082 1.02429 1.03388 1.05545 1.06632 1.08205 1.10201 1.12307 1.13460 1.16297 1.17998 1.18250 1.18946 1.21371 1.23505 1.25961 1.26621 1.29858 1.35149 1.39266 1.43417 1.44278 1.47219 1.56360 5.87945 5.91016 5.91483 8.80688 22.27354 22.32346 22.47065 22.50773 22.56065 22.56469 22.56625 22.59516 22.60991 22.62922 22.65663 22.66902 22.69021 22.69883 22.71911 22.76278 22.77108 22.79137 31.50650 217.70767 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 N C 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 H -0.067459 -0.320677 0.395446 -0.545318 0.173177 0.400364 -0.478378 -0.445411 -0.390653 0.443303 -0.449727 -0.245081 -0.433198 -0.265671 -0.242288 -0.423743 -0.374252 -0.210672 -0.210684 -0.103153 0.231480 0.186113 0.281237 0.226816 0.195357 0.237717 0.245545 0.239617 0.228490 0.238285 0.227632 0.229816 0.237504 0.280986 0.253694 0.253785 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 Cl N C C C C C C C C C C C C C C C C C C -0.067459 -0.039441 0.395446 -0.127725 0.173177 0.400364 -0.056205 -0.207694 -0.145107 0.443303 -0.210110 -0.016591 -0.194913 -0.038038 -0.012472 -0.186239 -0.093267 0.043022 0.043101 -0.103153 0.00000 1.10289522e+00 1.26018169e-01 5.99794449e-01 2.54211064e+02 -8.53301069e+00 2.15006316e+02 -1.60320536e+01 1.72342466e+01 1.61420496e+02 -5.9896 -1.5843 -0.0013 -0.0009 -0.0009 4.4837 15.6511 23.1992 30.1366 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 15.2791 23.1220 30.0989 50.9470 85.8013 124.1514 127.1247 170.9947 179.7475 214.0159 241.9011 287.6457 293.0202 325.2009 368.8877 410.1942 411.9660 430.6889 451.8877 471.9313 492.9066 498.0910 509.9492 554.0465 600.1523 624.1531 642.8963 653.3224 667.0039 706.2774 711.8650 745.0125 784.0808 788.8565 802.5194 814.1746 823.6552 838.8556 866.3496 877.8071 920.1511 941.0708 958.2990 961.2633 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