Gaussian 09 GINC-KIMIK2069 CBGUSER 000279449 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 211.5834999999999 0 1 AuxInfo=1/0/N:11,12,9,10,6,7,15,14,8,13,5,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:10.3,15.1/rA:36ClO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3;s6s8;s7s8;s5;s5;s2s3s4;s4;s1s14;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2022.inp" -scrdir="/scratch/" chk=000279449.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 000279449 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 16 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 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 3 0 2 2 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 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 13 8 13 31 13 14 32 6 7 11 12 9 16 17 10 18 19 9 10 20 21 22 23 24 25 26 27 28 29 30 15 33 34 35 36 1.7912 1.2224 1.4969 1.4142 1.0187 1.4186 1.4825 1.014 1.5504 1.5501 1.5433 1.5386 1.5316 1.1058 1.1066 1.53 1.1065 1.1057 1.5402 1.5415 1.1266 1.1084 1.1083 1.1084 1.1081 1.095 1.0937 1.0949 1.0951 1.0946 1.0944 1.5316 1.1214 1.1123 1.1073 1.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 13 13 13 14 6 6 6 7 7 11 5 5 5 9 9 16 5 5 5 10 10 18 3 3 3 9 9 10 6 6 6 8 8 21 7 7 7 8 8 23 5 5 5 25 25 26 5 5 5 28 28 29 2 2 3 4 4 4 15 15 33 1 1 1 14 14 35 3 3 3 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 31 31 14 32 32 7 11 12 11 12 12 9 16 17 16 17 17 10 18 19 18 19 19 9 10 20 10 20 20 8 21 22 21 22 22 8 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 3 4 4 15 33 34 33 34 34 14 35 36 35 36 36 117.4613 114.2667 119.0819 118.3708 120.6801 115.8477 109.7169 108.6524 110.4617 108.6879 110.5214 108.7516 113.1049 109.4504 109.5384 109.7366 109.3057 105.4181 112.8371 109.5873 109.5323 109.3998 109.7551 105.465 108.5637 112.0821 106.7202 111.4248 109.3304 108.5838 113.3514 109.7144 109.7025 108.2766 109.7954 105.709 113.0682 110.0845 109.8138 109.6695 108.6371 105.2639 111.3238 112.0504 111.3801 107.3549 107.0625 107.4116 111.4971 111.4712 111.5268 107.313 107.3934 107.4041 123.1926 121.7237 115.067 108.3813 110.3118 110.5376 109.807 111.0143 106.792 107.9651 108.0764 107.9141 111.6644 112.6743 108.3832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 D96 D97 D98 D99 D100 D101 13 13 13 31 31 31 8 8 31 31 14 14 32 32 13 13 13 32 32 32 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 3 3 3 10 10 10 20 20 20 3 3 3 9 9 9 20 20 20 4 4 4 33 33 33 34 34 34 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 9 10 20 9 10 20 2 4 2 4 2 3 2 3 15 33 34 15 33 34 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 8 21 22 8 21 22 8 21 22 8 23 24 8 23 24 8 23 24 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 1 35 36 1 35 36 1 35 36 -158.2921 78.1983 -40.5507 55.0747 -68.4349 172.8162 14.0872 -167.3784 159.0762 -22.3894 8.976 -169.5822 162.6822 -15.876 -111.8701 8.3779 126.2584 93.1743 -146.5777 -28.6971 53.1127 -69.573 175.3078 171.812 49.1262 -65.9929 -68.9731 168.3411 53.222 -53.7758 -175.9434 68.8083 -172.4532 65.3793 -49.8691 68.2745 -53.8931 -169.1414 179.9042 -59.8576 60.4926 -60.7506 59.4877 179.8379 59.6234 179.8616 -59.7882 60.7503 -179.3419 -59.2978 -60.8612 59.0467 179.0907 179.905 -60.1871 59.8569 -52.667 68.5015 -175.7887 69.8596 -168.972 -53.2621 -174.9921 -53.8236 61.8863 53.9636 177.0057 -67.5464 176.2365 -60.7214 54.7265 -68.4958 54.5463 169.9942 -73.7035 164.3226 49.367 50.1994 -71.7746 173.2698 170.2292 48.2553 -66.7003 71.0368 -52.235 -166.7924 -50.8509 -174.1227 71.3198 -171.3205 65.4077 -49.1498 -173.387 67.9419 -54.3153 66.0509 -52.6202 -174.8774 -51.8081 -170.4792 67.2637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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= 9316 NPrTT= 45527 LenC2= 8203 LenP2D= 26664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.73D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00230 0.00260 0.00348 0.00417 0.00458 0.00512 0.00598 0.00652 0.00911 0.01105 0.01558 0.01756 0.02303 0.03541 0.03857 0.04319 0.04394 0.04486 0.04695 0.04722 0.04820 0.05018 0.05198 0.05300 0.05370 0.05397 0.05428 0.05436 0.05496 0.05521 0.05708 0.05785 0.06089 0.06632 0.07255 0.08243 0.08317 0.08478 0.08496 0.08610 0.08946 0.09327 0.12274 0.12530 0.13098 0.14617 0.14859 0.15421 0.15877 0.15984 0.16000 0.16001 0.16007 0.16022 0.16037 0.16075 0.16093 0.18128 0.18721 0.21400 0.21915 0.22209 0.22291 0.23397 0.25167 0.26159 0.26732 0.27052 0.28043 0.28301 0.28342 0.28662 0.29100 0.29724 0.29971 0.31237 0.32179 0.32415 0.32628 0.32768 0.32786 0.32828 0.32921 0.32941 0.32970 0.33042 0.33051 0.33149 0.33220 0.34252 0.34258 0.34283 0.34315 0.34366 0.35326 0.35819 0.41889 0.43410 0.44640 0.45451 0.79622 RFO step: Lambda=-5.05171640D-08. 1 2 0.00123232 0.00000092 0.00000093 0.00000066 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 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 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 D95 D96 D97 D98 D99 D100 D101 3.57646 2.40332 2.80123 2.62503 1.92849 2.65593 2.77379 1.92799 2.94883 2.94905 2.92899 2.93455 2.92852 2.10241 2.09442 2.91994 2.09408 2.09823 2.92406 2.93440 2.08934 2.09021 2.09299 2.08805 2.09378 2.09135 2.09232 2.09212 2.08678 2.09084 2.09155 2.90781 2.08339 2.08688 2.07719 2.08001 2.11486 2.06189 2.10627 2.10132 2.10705 2.07481 1.90122 1.90232 1.92827 1.90611 1.93245 1.89314 1.98301 1.88916 1.91099 1.91914 1.91061 1.84583 1.98456 1.90760 1.89448 1.91775 1.89759 1.85740 1.91314 1.95164 1.85685 1.93066 1.91848 1.89146 1.96546 1.91049 1.92545 1.88280 1.91632 1.85982 1.95540 1.93215 1.92648 1.89722 1.88809 1.86146 1.93700 1.93950 1.94048 1.88049 1.88057 1.88325 1.96461 1.92821 1.93120 1.87615 1.87957 1.88101 2.14688 2.12484 2.01143 1.93125 1.89305 1.91341 1.90575 1.92323 1.89654 1.90852 1.85276 1.84281 1.94450 1.96673 1.94184 -2.75473 1.38081 -0.68117 0.40646 -1.74118 2.48002 0.01252 -3.13642 3.13402 -0.01492 0.01523 -3.11912 -3.13068 0.01815 -1.54435 0.54569 2.61405 1.60148 -2.59167 -0.52331 0.91003 -1.22690 3.05206 2.98831 0.85139 -1.15284 -1.21632 2.92994 0.92571 -0.92459 -3.07445 1.18967 -3.00051 1.13281 -0.88625 1.19921 -0.95065 -2.96971 -3.13438 -1.04217 1.05585 -1.05915 1.03307 3.13109 1.04848 3.14070 -1.04446 1.06079 -3.12488 -1.04318 -1.04703 1.05048 3.13218 -3.13828 -1.04077 1.04093 -0.94259 1.15167 -3.09035 1.17769 -3.01123 -0.97006 -3.08484 -0.99058 1.05059 0.96309 3.08401 -1.14222 3.10740 -1.05487 1.00208 -1.14943 0.97148 3.02844 -1.23536 2.93765 0.91749 0.92463 -1.18554 3.07749 3.01276 0.90258 -1.11758 1.20514 -0.93573 -2.95061 -0.93253 -3.07340 1.19490 -3.03684 1.10548 -0.90940 -3.09385 1.14677 -1.05020 1.10696 -0.93562 -3.13258 -0.97484 -3.01741 1.06881 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00004 0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 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 -0.00001 -0.00002 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00010 -0.00003 -0.00003 0.00000 -0.00002 -0.00005 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00004 -0.00001 -0.00003 0.00005 0.00002 -0.00002 0.00004 -0.00003 0.00002 -0.00003 0.00006 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 0.00006 -0.00011 0.00005 -0.00004 -0.00002 0.00004 -0.00004 0.00001 -0.00003 0.00001 0.00001 0.00003 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0.00008 0.00005 0.00012 0.00012 0.00009 -0.00009 -0.00006 -0.00015 -0.00003 0.00000 -0.00009 -0.00009 -0.00005 -0.00015 0.00010 0.00008 -0.00006 -0.00003 0.00001 -0.00010 0.00014 -0.00001 -0.00001 -0.00006 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00010 -0.00001 0.00000 -0.00001 0.00004 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00006 -0.00005 -0.00001 -0.00002 -0.00004 -0.00001 0.00003 -0.00012 0.00015 -0.00003 0.00005 -0.00003 0.00002 -0.00001 -0.00003 0.00000 0.00006 0.00001 0.00002 -0.00007 0.00001 -0.00003 -0.00006 -0.00002 0.00007 -0.00003 0.00010 -0.00007 0.00006 -0.00015 0.00006 -0.00009 0.00013 0.00001 -0.00002 0.00004 0.00004 -0.00001 -0.00002 -0.00003 0.00000 -0.00005 0.00004 0.00004 0.00004 -0.00006 0.00001 0.00005 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00004 -0.00011 0.00015 -0.00013 0.00037 -0.00004 -0.00011 -0.00007 -0.00001 -0.00008 0.00004 0.00004 -0.00012 0.00004 0.00009 -0.00047 -0.00029 -0.00025 -0.00003 0.00015 0.00019 0.00010 0.00023 -0.00035 -0.00022 0.00010 -0.00002 -0.00091 -0.00103 0.00142 0.00143 0.00161 0.00240 0.00242 0.00260 -0.00020 -0.00016 -0.00013 -0.00020 -0.00016 -0.00013 -0.00021 -0.00016 -0.00014 0.00010 0.00019 0.00024 0.00011 0.00020 0.00025 0.00013 0.00023 0.00028 0.00012 0.00015 0.00014 0.00016 0.00018 0.00018 0.00011 0.00014 0.00014 0.00015 0.00013 0.00016 0.00010 0.00008 0.00011 0.00013 0.00011 0.00014 0.00012 0.00012 0.00013 0.00012 0.00012 0.00013 0.00004 0.00004 0.00005 0.00019 0.00020 0.00011 0.00010 0.00011 0.00003 0.00007 0.00007 -0.00001 0.00033 0.00030 0.00036 0.00012 0.00008 0.00014 0.00015 0.00012 0.00017 -0.00040 -0.00035 -0.00032 -0.00030 -0.00025 -0.00022 -0.00041 -0.00036 -0.00033 0.00025 0.00032 0.00028 -0.00005 0.00002 -0.00003 0.00007 0.00015 0.00010 0.00013 0.00018 -0.00009 -0.00006 0.00000 -0.00012 0.00009 -0.00001 0.00002 -0.00005 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00004 -0.00008 -0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00006 -0.00005 -0.00001 -0.00003 -0.00003 0.00003 0.00000 -0.00013 0.00011 0.00001 0.00006 -0.00005 0.00006 -0.00003 -0.00001 -0.00003 0.00011 -0.00002 0.00003 -0.00008 -0.00001 -0.00006 -0.00005 -0.00001 0.00007 -0.00003 0.00010 -0.00007 0.00011 -0.00010 -0.00005 -0.00004 0.00009 -0.00001 0.00002 0.00000 0.00005 -0.00004 -0.00001 -0.00003 0.00002 -0.00007 0.00001 0.00006 0.00002 -0.00004 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00006 -0.00014 0.00020 -0.00018 0.00035 -0.00002 -0.00012 -0.00004 0.00002 -0.00011 0.00003 0.00001 -0.00013 0.00004 0.00016 -0.00070 -0.00066 -0.00057 -0.00040 -0.00036 -0.00026 0.00042 0.00042 0.00011 0.00011 0.00010 0.00010 -0.00086 -0.00086 0.00190 0.00186 0.00208 0.00284 0.00280 0.00302 -0.00030 -0.00026 -0.00020 -0.00033 -0.00029 -0.00023 -0.00036 -0.00033 -0.00027 0.00010 0.00019 0.00025 0.00014 0.00023 0.00029 0.00021 0.00030 0.00035 0.00011 0.00013 0.00012 0.00014 0.00016 0.00015 0.00009 0.00011 0.00010 0.00028 0.00027 0.00027 0.00017 0.00015 0.00016 0.00023 0.00022 0.00022 0.00032 0.00028 0.00028 0.00032 0.00028 0.00028 0.00020 0.00017 0.00016 0.00019 0.00023 0.00015 0.00011 0.00015 0.00007 0.00007 0.00011 0.00002 -0.00001 0.00000 0.00006 -0.00008 -0.00007 -0.00001 -0.00007 -0.00006 0.00000 -0.00016 -0.00012 -0.00012 -0.00021 -0.00017 -0.00017 -0.00028 -0.00025 -0.00024 0.00016 0.00027 0.00012 -0.00009 0.00002 -0.00012 -0.00001 0.00009 -0.00005 3.57659 2.40350 2.80114 2.62497 1.92849 2.65581 2.77388 1.92799 2.94886 2.94900 2.92899 2.93455 2.92855 2.10238 2.09443 2.91991 2.09409 2.09824 2.92410 2.93433 2.08931 2.09020 2.09298 2.08808 2.09379 2.09134 2.09231 2.09211 2.08676 2.09082 2.09153 2.90781 2.08344 2.08683 2.07718 2.07998 2.11484 2.06191 2.10626 2.10119 2.10716 2.07482 1.90129 1.90227 1.92832 1.90607 1.93244 1.89311 1.98312 1.88915 1.91103 1.91906 1.91060 1.84577 1.98451 1.90759 1.89454 1.91772 1.89769 1.85733 1.91325 1.95154 1.85680 1.93062 1.91857 1.89145 1.96548 1.91049 1.92549 1.88276 1.91631 1.85979 1.95543 1.93208 1.92649 1.89728 1.88811 1.86142 1.93701 1.93955 1.94047 1.88049 1.88056 1.88323 1.96461 1.92820 1.93120 1.87615 1.87958 1.88102 2.14682 2.12471 2.01163 1.93106 1.89340 1.91339 1.90563 1.92319 1.89656 1.90841 1.85279 1.84282 1.94437 1.96677 1.94200 -2.75544 1.38015 -0.68173 0.40606 -1.74154 2.47976 0.01294 -3.13599 3.13413 -0.01481 0.01533 -3.11902 -3.13154 0.01729 -1.54245 0.54755 2.61613 1.60433 -2.58887 -0.52028 0.90973 -1.22716 3.05186 2.98799 0.85109 -1.15307 -1.21668 2.92961 0.92545 -0.92449 -3.07427 1.18992 -3.00037 1.13304 -0.88596 1.19942 -0.95035 -2.96935 -3.13427 -1.04204 1.05597 -1.05901 1.03323 3.13124 1.04857 3.14081 -1.04436 1.06107 -3.12462 -1.04291 -1.04687 1.05063 3.13234 -3.13805 -1.04055 1.04116 -0.94228 1.15195 -3.09007 1.17801 -3.01095 -0.96978 -3.08464 -0.99041 1.05075 0.96328 3.08424 -1.14207 3.10751 -1.05472 1.00215 -1.14936 0.97159 3.02846 -1.23537 2.93765 0.91755 0.92455 -1.18561 3.07747 3.01269 0.90253 -1.11757 1.20498 -0.93585 -2.95073 -0.93274 -3.07357 1.19474 -3.03712 1.10523 -0.90965 -3.09369 1.14703 -1.05007 1.10687 -0.93560 -3.13270 -0.97485 -3.01732 1.06876 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000010 0.006234 0.001232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.501251e-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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 13 8 13 31 13 14 32 6 7 11 12 9 16 17 10 18 19 9 10 20 21 22 23 24 25 26 27 28 29 30 15 33 34 35 36 1.8926 1.2718 1.4823 1.3891 1.0205 1.4055 1.4678 1.0202 1.5605 1.5606 1.55 1.5529 1.5497 1.1125 1.1083 1.5452 1.1081 1.1103 1.5473 1.5528 1.1056 1.1061 1.1076 1.1049 1.108 1.1067 1.1072 1.1071 1.1043 1.1064 1.1068 1.5387 1.1025 1.1043 1.0992 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 13 13 13 14 6 6 6 7 7 11 5 5 5 9 9 16 5 5 5 10 10 18 3 3 3 9 9 10 6 6 6 8 8 21 7 7 7 8 8 23 5 5 5 25 25 26 5 5 5 28 28 29 2 2 3 4 4 4 15 15 33 1 1 1 14 14 35 3 3 3 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 31 31 14 32 32 7 11 12 11 12 12 9 16 17 16 17 17 10 18 19 18 19 19 9 10 20 10 20 20 8 21 22 21 22 22 8 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 3 4 4 15 33 34 33 34 34 14 35 36 35 36 36 121.1727 118.1374 120.6802 120.3966 120.7252 118.8778 108.9319 108.9949 110.4815 109.2119 110.721 108.4691 113.6181 108.241 109.4919 109.9586 109.4698 105.758 113.707 109.2977 108.5454 109.8792 108.7239 106.4212 109.6148 111.8207 106.3897 110.6188 109.9209 108.3727 112.6126 109.4631 110.32 107.8767 109.797 106.56 112.0363 110.7041 110.3791 108.7025 108.1798 106.6538 110.9818 111.1254 111.1811 107.7444 107.7485 107.9025 112.5639 110.4785 110.6495 107.4957 107.6916 107.774 123.0074 121.7446 115.2466 110.6523 108.4636 109.6303 109.1916 110.1929 108.6635 109.3502 106.1553 105.585 111.4117 112.6854 111.2594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 D97 D98 D99 D100 13 13 13 31 31 31 8 8 31 31 14 14 32 32 13 13 13 32 32 32 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 3 3 3 10 10 10 20 20 20 3 3 3 9 9 9 20 20 20 4 4 4 33 33 33 34 34 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 9 10 20 9 10 20 2 4 2 4 2 3 2 3 15 33 34 15 33 34 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 8 21 22 8 21 22 8 21 22 8 23 24 8 23 24 8 23 24 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 1 35 36 1 35 36 1 35 -157.8345 79.1145 -39.0281 23.2885 -99.7625 142.0949 0.7176 -179.7033 179.5662 -0.8548 0.8724 -178.7125 -179.375 1.0401 -88.4846 31.2655 149.7738 91.7583 -148.4917 -29.9833 52.1406 -70.2963 174.87 171.2177 48.7808 -66.0528 -69.6899 167.8732 53.0396 -52.9752 -176.1532 68.1634 -171.9168 64.9052 -50.7782 68.7098 -54.4681 -170.1516 -179.5869 -59.7121 60.4959 -60.6846 59.1903 179.3983 60.0737 179.9486 -59.8434 60.7789 -179.0426 -59.7698 -59.9907 60.1878 179.4606 -179.8103 -59.6318 59.641 -54.0066 65.9856 -177.0641 67.4769 -172.5309 -55.5806 -176.7483 -56.7561 60.1943 55.1811 176.7007 -65.4445 178.0406 -60.4398 57.415 -65.8577 55.6619 173.5167 -70.7809 168.315 52.5684 52.9777 -67.9264 176.3269 172.6184 51.7143 -64.0323 69.0495 -53.6132 -169.0575 -53.4301 -176.0928 68.4629 -173.998 63.3393 -52.105 -177.2643 65.7048 -60.1719 63.4239 -53.607 -179.4838 -55.8542 -172.8851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.19642 -0.18641 0.10589 0.01196 0.06614 0.03442 -0.05495 -0.01756 -0.04818 0.04295 0.13140 0.25256 -0.11822 -0.24407 0.04526 0.11184 -0.07456 0.19836 0.03476 0.78876 0.22107 0.28883 0.15505 -0.17819 -0.08250 -0.52047 -0.78955 -0.76558 -1.00302 0.47476 -0.42188 0.31917 0.09531 0.18218 -0.17349 0.18483 0.25904 0.28752 0.14655 -0.34846 0.06868 -0.92059 0.70135 1.59785 1.49062 0.83923 -0.15115 0.17962 0.06377 -0.10097 -0.00500 -0.16916 0.19696 -0.04259 -0.23874 -0.23161 0.11629 0.31624 -0.19496 0.26514 -0.03094 0.05213 0.19786 0.04035 -0.09801 -0.03363 -0.00798 -0.02562 -0.14563 0.01963 0.10020 0.01801 0.00064 0.00842 0.00155 0.00584 0.00612 0.03040 -0.00567 0.01167 -0.00528 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74381 1.22407 0.97358 1.01232 1.07974 0.92216 1.78329 1.80260 1.80284 0.22873 0.22754 0.22763 0.67788 0.91922 0.92118 0.54243 0.96778 0.97106 1.13242 0.85929 0.96767 0.83596 1.27630 1.08056 1.06527 0.42216 0.33277 0.29008 1.15922 0.83108 0.82494 0.74264 0.93324 1.07301 1.08374 0.12517 0.29735 0.34230 1.15918 0.83119 0.81964 0.72714 0.93686 1.12840 1.03706 0.13385 0.40975 0.24322 1.17436 0.81407 0.72563 0.46391 0.85746 0.85919 0.85605 -0.05475 -0.07465 -0.04314 1.17429 0.81415 0.72184 0.64067 0.90261 0.87897 0.88182 0.23043 0.10134 0.14276 1.17429 0.81415 0.72138 0.64163 0.87834 0.88430 0.90152 0.13360 0.13314 0.19710 1.17439 0.81413 0.72870 0.60305 0.81902 0.90467 0.85085 0.01815 0.11956 0.03382 1.17426 0.81416 0.72001 0.65124 0.88419 0.88677 0.90175 0.10284 0.14142 0.18823 1.17426 0.81416 0.72115 0.63957 0.91542 0.87339 0.88350 0.20460 0.08400 0.14638 1.17424 0.81421 0.72628 0.70819 0.91639 0.88590 0.91564 0.23124 0.16641 0.23127 1.17422 0.81425 0.72487 0.70224 0.89603 0.91843 0.90994 0.19373 0.22442 0.21580 1.17447 0.81442 0.79445 0.13278 0.86440 0.81227 0.83129 0.07937 0.12724 0.09636 1.17435 0.81428 0.73142 0.62900 0.76679 0.91817 0.93808 0.07163 0.11870 0.17775 1.17441 0.81411 0.73838 0.74067 0.72644 0.93336 0.96114 0.06160 0.17138 0.26108 0.51809 0.29548 0.51492 0.27098 0.51484 0.27461 0.51683 0.28944 0.50575 0.23570 0.51415 0.27473 0.51188 0.26887 0.51197 0.25096 0.51429 0.27326 0.51530 0.26675 0.51706 0.27203 0.51548 0.26821 0.51787 0.25589 0.51546 0.26624 0.51563 0.26803 0.50206 0.22108 0.50161 0.21232 0.49748 0.22443 0.50991 0.25785 0.50739 0.21171 0.51072 0.23589 3.8180 2.1432 2.7740 5.1832 -116.7526 -102.4535 -97.2617 -2.9617 -8.2196 -0.1900 -11.2634 3.0357 8.2276 -2.9617 -8.2196 -0.1900 240.5681 -30.4989 6.3581 37.9477 -31.2165 27.9640 27.3535 -3.7402 2.0920 -1.2199 -8398.5788 -799.0906 -496.1504 302.6028 -165.0664 111.9596 15.0008 -84.6599 17.7564 -1407.6310 -1304.6993 -216.2965 1.2968 -41.0836 36.6975 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 0 211.5834999999999 AuxInfo=1/0/N:11,12,9,10,6,7,15,14,8,13,5,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:10.3,15.1/rA:36ClO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3;s6s8;s7s8;s5;s5;s2s3s4;s4;s1s14;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.872519 0.000000 6.266533 2.339185 0.000000 4.144409 2.339573 2.360152 0.000000 9.393368 5.565223 3.749862 5.849290 0.000000 9.200490 5.244581 3.107263 5.285326 1.560455 0.000000 8.142206 4.481559 3.120435 4.978080 1.560570 2.539797 0.000000 7.395952 2.856371 1.482346 3.747506 3.058767 2.576792 2.568901 0.000000 8.720839 4.306875 2.476205 4.795984 2.602747 1.549705 2.974197 1.547344 0.000000 7.610546 3.352518 2.513917 4.474734 2.600371 2.981816 1.545168 1.552819 2.549073 0.000000 9.978541 6.698119 4.777564 6.576099 1.549953 2.532159 2.535669 4.424130 3.935812 3.935754 0.000000 10.580384 6.419112 4.868165 7.103734 1.552895 2.557791 2.561590 3.793490 3.181567 3.174705 2.517702 0.000000 4.981595 1.271783 1.389104 1.405457 4.974806 4.485180 4.050038 2.501731 3.761453 3.250231 5.957342 6.054874 0.000000 2.807040 2.823373 3.724666 1.467826 7.214574 6.729849 6.203453 4.992446 6.160081 5.598451 7.934047 8.428524 2.493486 0.000000 1.892580 3.440055 4.483948 2.472948 7.520967 7.335679 6.311841 5.657770 6.945514 5.869222 8.099896 8.748240 3.295146 1.538749 0.000000 8.650763 5.154470 2.853697 4.713884 2.181653 1.112545 2.841837 2.891741 2.194622 3.424532 2.654612 3.500139 4.184696 6.177166 6.781789 0.000000 10.226538 6.250484 4.093865 6.233055 2.194892 1.108317 3.504253 3.526062 2.185158 3.982553 2.815045 2.738430 5.482680 7.690497 8.368447 1.770835 0.000000 8.550274 5.141432 4.113263 5.781855 2.192341 3.503275 1.108141 3.525478 3.983775 2.186320 2.806367 2.751273 4.870991 6.889712 6.786401 3.847422 4.350093 0.000000 7.420126 4.288889 2.829527 4.312253 2.184138 2.826186 1.110337 2.847936 3.384110 2.172987 2.678888 3.506815 3.647163 5.532289 5.561243 2.676199 3.843117 1.776652 0.000000 7.382736 2.558544 2.084390 3.975077 4.035634 3.525120 3.506748 1.105632 2.186894 2.171626 5.470653 4.511201 2.626013 5.023856 5.796142 3.908773 4.348857 4.336363 3.854996 0.000000 9.531647 4.889263 3.409189 5.733262 2.896068 2.183416 3.393378 2.160664 1.106090 2.827263 4.330958 2.891564 4.577216 7.031667 7.797067 3.102360 2.493614 4.227851 4.071480 2.440609 0.000000 8.788117 4.510940 2.669009 4.738742 3.555286 2.195533 3.977501 2.186743 1.107564 3.509767 4.718470 4.171014 3.868776 6.085139 7.075329 2.509861 2.529609 5.029863 4.206847 2.550310 1.774392 0.000000 6.788984 2.784136 2.706040 4.146195 3.553749 3.979398 2.194466 2.175434 3.497077 1.104949 4.721344 4.168706 2.951163 5.054942 5.134318 4.243165 5.025296 2.537670 2.490442 2.509713 3.826391 4.335026 0.000000 8.478265 4.032726 3.441874 5.456473 2.903891 3.407174 2.192605 2.170819 2.838381 1.107979 4.339536 2.893611 4.149366 6.522523 6.810072 4.112184 4.227752 2.514939 3.096338 2.429250 2.667401 3.844973 1.774894 0.000000 10.312269 7.189614 5.495073 7.204205 2.203528 3.509522 2.792609 5.080936 4.782613 4.277944 1.106693 2.768269 6.561406 8.483484 8.471251 3.695526 3.824802 2.608433 3.008303 6.087775 5.066453 5.664255 4.935344 4.578728 0.000000 9.349095 6.499349 4.521423 6.019600 2.205738 2.782623 2.782678 4.524309 4.185638 4.187686 1.107209 3.498116 5.619638 7.354009 7.482536 2.438524 3.197927 3.179827 2.459649 5.623532 4.817665 4.830954 4.833671 4.827406 1.788178 0.000000 10.919270 7.543533 5.489299 7.355429 2.206364 2.789908 3.514046 5.083943 4.282825 4.783939 1.107104 2.769546 6.756883 8.760008 9.031846 2.974160 2.619172 3.819912 3.715972 6.095346 4.574896 4.933769 5.667376 5.075897 1.788139 1.790309 0.000000 10.459413 6.014898 4.712649 7.009808 2.224165 2.843414 2.841871 3.412618 2.887372 2.875092 3.505516 1.104275 5.823795 8.280127 8.682287 3.891948 3.094326 3.105871 3.885306 3.895984 2.290936 3.881222 3.871502 2.284801 3.794567 4.385040 3.798109 0.000000 10.902357 6.926959 5.573495 7.693548 2.199519 3.524391 2.812704 4.534047 4.173878 3.579300 2.757651 1.106426 6.650297 8.952539 9.099856 4.346587 3.763957 2.544347 3.769480 5.230777 3.889908 5.209471 4.401861 3.220344 2.545775 3.781990 3.111296 1.782759 0.000000 11.476594 7.290691 5.565589 7.833628 2.201983 2.807358 3.528929 4.534218 3.587101 4.168045 2.760484 1.106803 6.840895 9.213164 9.622450 3.752333 2.528818 3.775816 4.354849 5.235699 3.219273 4.401211 5.206739 3.891173 3.114040 3.785444 2.549938 1.785296 1.787971 0.000000 6.596230 3.248604 1.020513 2.539988 3.630894 2.797997 3.286400 2.159997 2.586542 3.127861 4.405828 4.927883 2.101834 4.005718 4.779438 2.214656 3.702275 4.333063 2.803105 2.935901 3.663415 2.623416 3.467512 4.085654 5.232692 3.989499 5.028153 4.963378 5.682443 5.493225 0.000000 4.688858 3.251814 2.547676 1.020250 5.730361 5.066031 5.046898 4.028973 4.812201 4.811723 6.270590 7.098052 2.116945 2.154503 3.035884 4.317828 5.938077 5.905112 4.264353 4.450859 5.844328 4.675034 4.653172 5.846271 6.966821 5.595882 6.975232 7.134226 7.727299 7.733726 2.300667 0.000000 3.000199 2.476747 3.949801 2.096422 7.557690 7.051814 6.518915 5.013376 6.257414 5.667769 8.448768 8.632549 2.605254 1.102482 2.167614 6.643157 8.008337 7.196007 6.005780 4.802319 7.011642 6.160547 5.073668 6.465562 8.996333 7.984022 9.273679 8.344005 9.170998 9.440822 4.440777 2.969753 0.000000 2.944921 3.818909 4.434120 2.112624 7.939490 7.321200 7.048743 5.789151 6.803342 6.528192 8.568777 9.215599 3.351538 1.104329 2.181838 6.663264 8.209835 7.788190 6.314767 5.842592 7.726060 6.585072 6.070368 7.474086 9.181370 7.905996 9.328664 9.108300 9.794234 9.930820 4.527600 2.388801 1.792829 0.000000 2.438803 3.006432 4.326672 2.795987 7.126942 7.117807 5.788662 5.283758 6.688336 5.264832 7.787512 8.243832 3.147511 2.193383 1.099199 6.700396 8.195522 6.145644 5.146744 5.382983 7.443958 6.966109 4.401486 6.133723 8.061639 7.281159 8.777640 8.129953 8.508057 9.187676 4.794134 3.516299 2.483590 3.100721 0.000000 2.431611 4.165710 4.715882 2.772246 7.436285 7.304918 6.282566 5.969957 7.143499 6.109108 7.808362 8.765476 3.750590 2.210358 1.100692 6.635323 8.315048 6.727088 5.395662 6.294065 8.066575 7.298350 5.451278 7.124007 8.152443 7.080473 8.730207 8.837785 9.082995 9.604085 4.806853 2.987701 3.104653 2.566918 1.815804 0.000000 1.2609349 0.1711191 0.1656868 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= 189 189 189 189 189 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 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= 9316 NPrTT= 45527 LenC2= 8231 LenP2D= 26688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.89D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 188 188 189 189 189 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1075.28255339809 -1075.27195037998 0.010603018107 -1075.55985489311 -0.287904513127 -1075.46299201742 0.096862875692 -1075.65245852968 -0.189466512264 -1075.67393543079 -0.021476901111 -1075.67429938447 -0.000363953676 -1075.67434956355 -0.000050179083 -1075.67435712891 -0.000007565355 -1075.67536460016 -0.001007471250 -1075.67536858288 -0.000003982720 -1075.67536829416 0.000000288722 -1075.67536874343 -0.000000449275 -1075.67536875784 -0.000000014412 -1075.67536876383 -0.000000005989 -1075.67536876414 -0.000000000310 -1075.67536876419 -0.000000000048 -1075.67536876419 -0.000000000004 -1075.67536876 18 1.071639671807e+03 -4.788226237096e+03 1.510034290389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50212829e+00 8.43209686e-01 1.09136115e+00 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 8 7 7 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 -0.038088272 -0.000075186 -0.006552538 -0.014258615 -0.036994654 -0.047840143 -0.004500948 -0.001544726 -0.014322826 -0.005600117 -0.013213441 -0.005146778 0.001407736 0.008715571 0.004499763 0.002826959 0.000712066 0.001227536 0.001677177 0.002225684 -0.001499090 -0.008250613 -0.013281079 0.003747270 0.001636814 -0.011689930 0.000802600 -0.004696799 -0.002672381 -0.010724585 0.001751601 -0.002014471 -0.001914292 -0.001849135 -0.002959158 -0.001118864 0.017613275 0.036449421 0.050403958 0.006748804 -0.003354460 -0.000535529 0.026612329 0.005147137 -0.000780530 -0.002192957 0.003292051 0.001394042 0.001197460 0.000281361 0.000420410 0.001015775 0.000633402 -0.000569837 -0.001641839 0.001543053 0.003123895 0.002256729 0.012448102 0.006397666 -0.000048936 0.001101789 -0.000500399 -0.001569170 0.000337324 -0.001703407 -0.000153496 -0.001512298 0.001629780 0.000433346 -0.000655867 0.000954789 0.001850578 0.004321470 -0.006464858 -0.006961393 0.003138346 0.004474037 0.006271519 -0.002141450 0.004769987 -0.000723711 -0.005457803 -0.002816177 0.001341317 0.005215544 -0.005513170 0.005656822 -0.001105874 0.005399942 -0.001964109 0.002910317 0.004752419 0.005088629 0.002625595 0.005126377 0.005574106 0.009429576 0.005862650 0.001750114 0.003283307 -0.002372692 -0.000292785 -0.002237183 0.004365430 0.000081808 -0.002901153 0.001023163 0.050403958 0.010711708 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1075.68755253767 -1075.68756561530 -0.000013077633 -1075.68756487024 0.000000745069 -1075.68756573418 -0.000000863943 -1075.68756575037 -0.000000016189 -1075.68756575267 -0.000000002303 -1075.68756575274 -0.000000000067 -1075.68756575275 -0.000000000009 -1075.68756575 8 1.071199623982e+03 -4.780583776141e+03 1.506511000662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.679862 -18.721612 -14.026594 -14.018435 -10.020858 -9.949759 -9.943038 -9.936442 -9.913785 -9.900839 -9.899721 -9.889352 -9.886615 -9.884084 -9.883249 -9.158506 -6.984147 -6.970766 -6.970472 -0.951678 -0.850594 -0.834761 -0.763521 -0.757383 -0.702355 -0.672967 -0.662232 -0.617632 -0.612290 -0.574840 -0.556665 -0.544143 -0.524319 -0.518048 -0.477178 -0.442080 -0.427829 -0.419298 -0.410686 -0.405299 -0.399504 -0.390631 -0.379829 -0.375145 -0.352482 -0.348848 -0.342546 -0.337713 -0.335608 -0.330520 -0.326646 -0.314908 -0.311827 -0.308477 -0.299028 -0.273673 -0.263936 -0.258272 -0.250534 -0.245205 -0.215074 -0.210251 -0.202967 -0.023119 0.012606 0.029498 0.064232 0.081137 0.089595 0.095572 0.101425 0.106826 0.110183 0.116295 0.119075 0.124221 0.128977 0.137190 0.147431 0.149765 0.156292 0.164330 0.169649 0.170582 0.173009 0.180514 0.183384 0.186785 0.192950 0.199527 0.202170 0.207889 0.213756 0.220255 0.232837 0.233743 0.246261 0.251191 0.256415 0.269998 0.273794 0.279961 0.290493 0.295828 0.307561 0.314349 0.319666 0.332402 0.345209 0.354691 0.357512 0.359612 0.368001 0.369232 0.381469 0.396769 0.401578 0.406131 0.421008 0.427895 0.445078 0.460567 0.477249 0.482403 0.498834 0.517492 0.522311 0.527533 0.534017 0.554387 0.574427 0.601844 0.627554 0.640019 0.648081 0.673499 0.682380 0.702123 0.728267 0.737315 0.765895 0.795857 0.811569 0.820785 0.824853 0.855278 0.871661 0.887284 0.901353 0.937686 0.948024 0.958770 0.971410 0.987661 0.993404 1.022908 1.043503 1.050914 1.058953 1.067259 1.074074 1.086653 1.097274 1.113053 1.126091 1.143668 1.163001 1.169451 1.187591 1.199353 1.203114 1.250281 1.277297 1.299657 1.332534 1.375647 1.397141 1.444443 1.459349 1.533214 1.716630 5.911713 5.914114 5.929973 8.668130 22.380958 22.463161 22.488315 22.568738 22.596473 22.620448 22.645853 22.655469 22.672393 22.688661 22.696085 31.472905 31.523082 41.570199 217.542182 137.017162 29.118009 22.046497 22.045718 15.960260 15.957897 15.958907 15.960032 15.960991 15.957116 15.957537 15.957555 15.956968 15.956372 15.956517 21.398354 20.479916 20.497330 20.497738 2.315205 2.213869 1.847025 1.900171 1.886774 1.534534 1.394524 2.009011 1.325701 1.508022 1.719351 1.347025 1.575394 1.456179 1.408000 1.284248 1.397697 1.017918 1.056906 1.181195 1.033024 1.218330 1.149528 1.142153 1.144376 1.661185 1.639953 1.864546 1.255719 1.203147 1.110952 1.366881 1.199466 1.238340 1.298937 1.168378 1.259044 1.416028 1.337411 2.323771 2.296349 2.061129 2.216679 1.974861 2.462765 2.266328 1.305724 1.193419 1.116393 1.132349 1.200755 1.201360 1.232930 1.157543 1.148980 1.196795 1.334492 1.233567 1.398537 1.118011 1.373531 1.110034 1.292968 1.205292 1.183558 1.149685 1.266931 1.363362 1.119964 1.359923 1.215878 1.181493 1.423477 1.408395 1.545459 1.658439 1.525040 1.377574 1.564298 1.514926 1.405990 1.239167 1.348353 1.477568 1.200639 1.416209 1.567915 1.470014 1.660506 2.124958 1.740680 2.063829 1.920607 1.898193 1.809386 2.135595 2.255756 2.341460 2.236941 2.068775 2.104893 2.361728 2.248781 2.168733 2.223414 2.949993 3.041143 2.110963 2.051417 1.979065 1.962572 2.224566 2.092857 2.565925 2.287347 2.557221 2.210032 2.466893 1.962400 2.956000 2.848390 2.695156 2.517404 2.852787 2.508486 2.602707 2.883826 2.892472 2.836324 2.947184 2.942041 3.127014 3.154822 3.044770 2.938030 2.921335 2.813435 3.051897 2.902460 2.660676 2.829241 2.787257 2.636606 2.739629 2.705519 2.669901 2.749510 2.743015 2.687266 2.808182 2.907198 2.773813 2.701657 2.647857 2.764504 3.027292 3.135173 2.916808 3.255679 3.166612 3.764760 5.118949 16.521450 16.529689 16.561992 34.762322 57.396057 57.418477 57.408705 57.411071 57.380508 57.414308 57.394453 57.395868 57.375294 57.384451 57.386892 80.072795 80.074395 105.845525 561.711262 1.071199623982D+03 PT2488S 2018-03-22T18:23:19.000+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 Cl O N N 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 -0.027854 -0.262469 -0.412691 -0.426277 0.421861 -0.488873 -0.479445 -0.066335 -0.464871 -0.456430 -0.769767 -0.773918 0.272957 -0.340178 -0.582569 0.186432 0.214099 0.210554 0.193732 0.258554 0.211115 0.219249 0.237070 0.212448 0.217953 0.210908 0.216304 0.226239 0.218305 0.216342 0.276853 0.286074 0.278087 0.232247 0.280902 0.253392 0.00000 -9.94976 -9.94304 -9.93644 -9.91379 -9.90084 -9.89972 -9.88935 -9.88661 -9.88408 -9.88325 -9.15851 -6.98415 -6.97077 -6.97047 -0.95168 -0.85059 -0.83476 -0.76352 -0.75738 -0.70236 -0.67297 -0.66223 -0.61763 -0.61229 -0.57484 -0.55667 -0.54414 -0.52432 -0.51805 -0.47718 -0.44208 -0.42783 -0.41930 -0.41069 -0.40530 -0.39950 -0.39063 -0.37983 -0.37515 -0.35248 -0.34885 -0.34255 -0.33771 -0.33561 -0.33052 -0.32665 -0.31491 -0.31183 -0.30848 -0.29903 -0.27367 -0.26394 -0.25827 -0.25053 -0.24520 -0.21507 -0.21025 -0.20297 -0.02312 0.01261 0.02950 0.06423 0.08114 0.08959 0.09557 0.10142 0.10683 0.11018 0.11630 0.11907 0.12422 0.12898 0.13719 0.14743 0.14976 0.15629 0.16433 0.16965 0.17058 0.17301 0.18051 0.18338 0.18678 0.19295 0.19953 0.20217 0.20789 0.21376 0.22026 0.23284 0.23374 0.24626 0.25119 0.25641 0.27000 0.27379 0.27996 0.29049 0.29583 0.30756 0.31435 0.31967 0.33240 0.34521 0.35469 0.35751 0.35961 0.36800 0.36923 0.38147 0.39677 0.40158 0.40613 0.42101 0.42790 0.44508 0.46057 0.47725 0.48240 0.49883 0.51749 0.52231 0.52753 0.53402 0.55439 0.57443 0.60184 0.62755 0.64002 0.64808 0.67350 0.68238 0.70212 0.72827 0.73732 0.76589 0.79586 0.81157 0.82079 0.82485 0.85528 0.87166 0.88728 0.90135 0.93769 0.94802 0.95877 0.97141 0.98766 0.99340 1.02291 1.04350 1.05091 1.05895 1.06726 1.07407 1.08665 1.09727 1.11305 1.12609 1.14367 1.16300 1.16945 1.18759 1.19935 1.20311 1.25028 1.27730 1.29966 1.33253 1.37565 1.39714 1.44444 1.45935 1.53321 1.71663 5.91171 5.91411 5.92997 8.66813 22.38096 22.46316 22.48832 22.56874 22.59647 22.62045 22.64585 22.65547 22.67239 22.68866 22.69608 31.47290 31.52308 41.57020 217.54218 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 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0.33281 0.10382 0.01692 -0.16124 0.00424 0.08519 -0.19932 -0.18138 -0.31992 -0.17207 -0.46386 0.22551 0.18794 0.08482 0.31834 0.06097 -0.00466 -0.13877 -0.14842 0.08651 0.00514 0.05944 0.02535 0.18637 -0.10572 -0.23147 -0.36081 -0.07856 0.01087 -0.29203 0.19857 0.05432 0.77617 -0.34541 -0.07505 0.01725 -0.25986 0.29968 0.21078 0.46170 -1.05396 -0.65209 -0.68299 -0.57280 -0.37322 -0.01927 0.03891 -0.01419 -0.12211 0.32306 0.16125 -0.22407 -0.19155 -0.77701 1.43412 1.35942 0.05282 -0.53220 -0.99255 0.92681 0.32220 0.06124 0.22972 -0.13413 -0.07782 0.26634 -0.02411 0.07428 -0.40948 0.21010 0.08329 0.34103 0.24457 0.04342 -0.03275 0.19647 0.04788 -0.07705 -0.03299 0.00991 -0.02495 -0.15376 0.01951 0.09164 0.00433 0.00050 0.00383 0.00243 0.00078 -0.00123 0.02983 0.00137 0.00508 -0.00498 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74383 1.22405 0.97389 1.01247 1.08022 0.92983 1.78259 1.80272 1.80217 0.22931 0.22784 0.22794 0.66227 0.91708 0.90960 0.58440 0.98973 0.97653 1.13250 0.85923 0.96936 0.85790 1.26813 1.08122 1.03731 0.43596 0.38132 0.28481 1.15911 0.83120 0.81714 0.71986 0.95093 1.14465 1.02571 0.13644 0.42439 0.23214 1.15911 0.83125 0.81597 0.70785 0.94599 1.14556 1.02749 0.13428 0.41778 0.23852 1.17440 0.81407 0.72513 0.47741 0.85304 0.85315 0.85020 -0.03964 -0.07280 -0.03145 1.17432 0.81416 0.72130 0.65006 0.89827 0.87092 0.87894 0.21217 0.09723 0.15030 1.17431 0.81417 0.72097 0.65235 0.87598 0.87966 0.89701 0.12198 0.13940 0.17945 1.17438 0.81414 0.73098 0.58863 0.81732 0.90542 0.85618 0.01836 0.09852 0.01925 1.17427 0.81418 0.71935 0.66408 0.88224 0.88431 0.89864 0.12732 0.14370 0.18646 1.17429 0.81417 0.72200 0.64520 0.91643 0.86745 0.87859 0.19968 0.08854 0.14734 1.17428 0.81424 0.72470 0.71715 0.91052 0.87908 0.90871 0.22818 0.16169 0.22849 1.17426 0.81427 0.72358 0.71001 0.88548 0.91265 0.90451 0.18886 0.22465 0.21355 1.17449 0.81447 0.79284 0.11495 0.85772 0.79732 0.84020 0.09288 0.13875 0.07329 1.17432 0.81430 0.73526 0.60567 0.77174 0.93146 0.93210 0.07798 0.12639 0.15698 1.17452 0.81408 0.74080 0.75188 0.68680 0.93300 0.95228 0.09595 0.17453 0.22624 0.51605 0.30848 0.51396 0.27666 0.51414 0.28342 0.51372 0.28834 0.51476 0.22197 0.51399 0.26926 0.51313 0.27124 0.51194 0.24392 0.51455 0.27947 0.51046 0.27484 0.51166 0.28305 0.51059 0.27902 0.51390 0.26652 0.51083 0.27483 0.51101 0.27930 0.49895 0.21838 0.49839 0.21600 0.50594 0.22158 0.51280 0.25591 0.50873 0.19716 0.51169 0.23995 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 O N N 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 -0.076447 -0.307748 -0.441586 -0.423808 0.396490 -0.467670 -0.455288 -0.023172 -0.494553 -0.453691 -0.747029 -0.751828 0.303089 -0.326214 -0.550070 0.175468 0.209387 0.202442 0.197939 0.263271 0.216746 0.215626 0.244149 0.205983 0.214702 0.205288 0.210385 0.219577 0.214338 0.209696 0.282667 0.285614 0.272482 0.231292 0.294115 0.248359 0.00000 1.73011839e+00 6.16001625e-01 1.53874277e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3975 1.5657 3.9111 6.0899 -119.8257 -102.1634 -96.9890 -2.3437 -10.1426 -0.5099 -13.4997 4.1627 9.3370 -2.3437 -10.1426 -0.5099 247.6241 -40.4303 20.2426 39.7282 -38.2865 38.9666 29.5054 -6.6797 5.0324 -3.3245 -8263.2937 -823.7572 -535.4824 363.9252 -223.3100 149.5511 23.6803 -111.7851 24.7362 -1400.1515 -1296.7496 -230.2291 15.7970 -52.1934 45.2050 0 -1075.6875658 7.216E-9 1.65E-5 -10.0366949,3.0948388,6.9418561,-1.7424941,-7.5408051,-0.379094 C01 [X(C11H21Cl1N2O1)] 1.7301184 0.6160016 1.5387428 @ -0.000011663 -0.000010931 0.000008862 -0.000014288 -0.000015821 -0.000003045 -0.000004229 -0.000005240 -0.000024296 0.000079812 0.000045086 -0.000011986 -0.000011497 -0.000014362 -0.000025982 0.000012052 0.000007766 -0.000018236 -0.000004516 -0.000010383 0.000008623 -0.000006680 -0.000007601 0.000025826 0.000009535 0.000017476 0.000016781 0.000012682 -0.000021378 0.000055280 -0.000011000 0.000001666 -0.000013048 0.000005988 0.000010501 -0.000003933 -0.000014013 0.000030964 0.000036176 -0.000026373 -0.000025785 0.000001908 0.000034445 0.000018044 0.000004272 0.000009061 -0.000000942 -0.000001290 0.000002600 0.000009092 0.000007229 -0.000004910 -0.000004265 -0.000009956 0.000001742 0.000007595 -0.000013920 -0.000011542 0.000013654 0.000008088 0.000001087 -0.000005921 0.000014245 0.000004101 0.000002856 -0.000000280 -0.000008719 -0.000000457 -0.000011434 -0.000004228 -0.000010667 -0.000009083 -0.000000259 -0.000000199 -0.000012326 0.000010480 0.000004962 -0.000016560 -0.000002956 0.000007736 -0.000017880 -0.000000131 0.000003050 -0.000001689 -0.000004752 -0.000013922 -0.000001434 -0.000010137 0.000000175 -0.000014635 0.000013601 0.000007982 -0.000006887 -0.000026635 -0.000024093 0.000021874 -0.000026132 -0.000013433 0.000010676 0.000011839 0.000012508 0.000002641 -0.000001352 -0.000012665 0.000000758 -0.000003013 -0.000003045 -0.000005340 211.5834999999999 AuxInfo=1/0/N:11,12,9,10,6,7,15,14,8,13,5,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:10.3,15.1/rA:36ClO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3;s6s8;s7s8;s5;s5;s2s3s4;s4;s1s14;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000279449 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H21ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.5834999999999 0 1 AuxInfo=1/0/N:11,12,9,10,6,7,15,14,8,13,5,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:10.3,15.1/rA:36ClO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3;s6s8;s7s8;s5;s5;s2s3s4;s4;s1s14;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11386.inp" -scrdir="/scratch/" chk=000279449-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000279449 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 16 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 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 3 0 2 2 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 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| 0.000714 0.000124 0.097846 0.028541 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.240967e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1127.1855542305 200 456 200 63 63 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 0 211.5834999999999 AuxInfo=1/0/N:11,12,9,10,6,7,15,14,8,13,5,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:10.3,15.1/rA:36ClO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3;s6s8;s7s8;s5;s5;s2s3s4;s4;s1s14;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.872519 0.000000 6.266533 2.339185 0.000000 4.144409 2.339573 2.360152 0.000000 9.393368 5.565223 3.749863 5.849290 0.000000 9.200490 5.244580 3.107262 5.285326 1.560456 0.000000 8.142207 4.481559 3.120436 4.978080 1.560569 2.539797 0.000000 7.395952 2.856370 1.482346 3.747505 3.058767 2.576792 2.568901 0.000000 8.720840 4.306875 2.476205 4.795984 2.602747 1.549705 2.974196 1.547344 0.000000 7.610547 3.352517 2.513918 4.474734 2.600371 2.981816 1.545169 1.552820 2.549072 0.000000 9.978541 6.698119 4.777565 6.576098 1.549952 2.532159 2.535668 4.424130 3.935812 3.935754 0.000000 10.580385 6.419111 4.868164 7.103733 1.552895 2.557791 2.561589 3.793490 3.181566 3.174704 2.517702 0.000000 4.981595 1.271783 1.389105 1.405456 4.974806 4.485180 4.050039 2.501731 3.761453 3.250231 5.957342 6.054874 0.000000 2.807040 2.823374 3.724666 1.467826 7.214574 6.729849 6.203454 4.992446 6.160081 5.598452 7.934046 8.428524 2.493486 0.000000 1.892581 3.440055 4.483948 2.472947 7.520966 7.335678 6.311841 5.657770 6.945513 5.869222 8.099895 8.748240 3.295146 1.538749 0.000000 8.650764 5.154470 2.853697 4.713885 2.181653 1.112545 2.841837 2.891741 2.194623 3.424533 2.654612 3.500139 4.184697 6.177166 6.781789 0.000000 10.226538 6.250484 4.093865 6.233055 2.194892 1.108317 3.504253 3.526062 2.185158 3.982553 2.815046 2.738430 5.482681 7.690497 8.368446 1.770834 0.000000 8.550275 5.141432 4.113264 5.781856 2.192341 3.503275 1.108142 3.525479 3.983775 2.186320 2.806367 2.751273 4.870992 6.889712 6.786401 3.847422 4.350094 0.000000 7.420126 4.288889 2.829528 4.312253 2.184137 2.826186 1.110337 2.847936 3.384109 2.172987 2.678888 3.506814 3.647164 5.532289 5.561243 2.676198 3.843116 1.776652 0.000000 7.382736 2.558544 2.084390 3.975077 4.035634 3.525119 3.506747 1.105631 2.186894 2.171626 5.470653 4.511200 2.626013 5.023856 5.796142 3.908773 4.348857 4.336363 3.854995 0.000000 9.531647 4.889263 3.409189 5.733262 2.896068 2.183417 3.393378 2.160664 1.106090 2.827263 4.330958 2.891563 4.577216 7.031667 7.797067 3.102361 2.493615 4.227852 4.071479 2.440608 0.000000 8.788117 4.510940 2.669009 4.738742 3.555286 2.195533 3.977500 2.186743 1.107564 3.509766 4.718471 4.171013 3.868777 6.085139 7.075328 2.509862 2.529609 5.029864 4.206847 2.550309 1.774392 0.000000 6.788984 2.784135 2.706040 4.146195 3.553750 3.979398 2.194467 2.175434 3.497077 1.104949 4.721345 4.168706 2.951164 5.054942 5.134317 4.243166 5.025297 2.537671 2.490442 2.509712 3.826391 4.335026 0.000000 8.478265 4.032725 3.441874 5.456473 2.903892 3.407174 2.192605 2.170819 2.838380 1.107979 4.339536 2.893612 4.149366 6.522522 6.810071 4.112184 4.227753 2.514940 3.096338 2.429249 2.667401 3.844972 1.774894 0.000000 10.312270 7.189614 5.495073 7.204205 2.203528 3.509522 2.792609 5.080936 4.782612 4.277944 1.106693 2.768269 6.561406 8.483485 8.471251 3.695526 3.824802 2.608433 3.008303 6.087775 5.066453 5.664256 4.935345 4.578728 0.000000 9.349095 6.499349 4.521423 6.019600 2.205738 2.782623 2.782677 4.524309 4.185637 4.187686 1.107209 3.498116 5.619638 7.354009 7.482535 2.438524 3.197927 3.179827 2.459648 5.623531 4.817665 4.830954 4.833672 4.827406 1.788178 0.000000 10.919270 7.543533 5.489299 7.355429 2.206364 2.789909 3.514046 5.083944 4.282825 4.783939 1.107104 2.769546 6.756884 8.760009 9.031846 2.974159 2.619172 3.819912 3.715972 6.095346 4.574896 4.933769 5.667376 5.075897 1.788139 1.790309 0.000000 10.459413 6.014897 4.712649 7.009808 2.224165 2.843414 2.841871 3.412618 2.887372 2.875092 3.505516 1.104274 5.823796 8.280127 8.682287 3.891948 3.094326 3.105871 3.885306 3.895984 2.290936 3.881222 3.871502 2.284801 3.794567 4.385040 3.798109 0.000000 10.902357 6.926959 5.573495 7.693549 2.199519 3.524391 2.812704 4.534047 4.173878 3.579300 2.757651 1.106427 6.650298 8.952539 9.099856 4.346587 3.763957 2.544348 3.769481 5.230776 3.889907 5.209471 4.401861 3.220345 2.545775 3.781991 3.111296 1.782759 0.000000 11.476595 7.290691 5.565589 7.833628 2.201983 2.807358 3.528928 4.534218 3.587100 4.168045 2.760484 1.106803 6.840895 9.213164 9.622449 3.752333 2.528818 3.775815 4.354848 5.235698 3.219273 4.401211 5.206738 3.891173 3.114040 3.785444 2.549938 1.785295 1.787970 0.000000 6.596230 3.248604 1.020513 2.539988 3.630895 2.797997 3.286400 2.159997 2.586543 3.127862 4.405829 4.927883 2.101834 4.005718 4.779438 2.214656 3.702275 4.333064 2.803106 2.935901 3.663415 2.623416 3.467513 4.085654 5.232692 3.989500 5.028154 4.963378 5.682444 5.493225 0.000000 4.688858 3.251815 2.547676 1.020250 5.730361 5.066031 5.046899 4.028973 4.812201 4.811724 6.270590 7.098052 2.116944 2.154502 3.035883 4.317829 5.938077 5.905112 4.264353 4.450858 5.844328 4.675034 4.653172 5.846271 6.966821 5.595882 6.975233 7.134226 7.727299 7.733726 2.300666 0.000000 3.000199 2.476747 3.949800 2.096422 7.557689 7.051814 6.518915 5.013375 6.257414 5.667769 8.448768 8.632548 2.605253 1.102482 2.167614 6.643158 8.008336 7.196007 6.005780 4.802319 7.011642 6.160546 5.073667 6.465562 8.996333 7.984021 9.273679 8.344005 9.170999 9.440822 4.440777 2.969753 0.000000 2.944921 3.818909 4.434120 2.112624 7.939490 7.321200 7.048743 5.789150 6.803342 6.528192 8.568776 9.215599 3.351538 1.104329 2.181838 6.663264 8.209835 7.788190 6.314767 5.842593 7.726061 6.585072 6.070368 7.474086 9.181370 7.905996 9.328664 9.108301 9.794235 9.930820 4.527600 2.388801 1.792829 0.000000 2.438804 3.006432 4.326671 2.795987 7.126941 7.117806 5.788662 5.283757 6.688335 5.264832 7.787511 8.243831 3.147510 2.193383 1.099199 6.700396 8.195522 6.145643 5.146744 5.382983 7.443957 6.966108 4.401485 6.133722 8.061639 7.281158 8.777640 8.129953 8.508056 9.187675 4.794134 3.516299 2.483590 3.100721 0.000000 2.431613 4.165710 4.715882 2.772245 7.436285 7.304917 6.282566 5.969956 7.143498 6.109108 7.808361 8.765476 3.750590 2.210358 1.100692 6.635323 8.315048 6.727088 5.395662 6.294065 8.066575 7.298350 5.451278 7.124007 8.152443 7.080472 8.730207 8.837785 9.082996 9.604084 4.806853 2.987701 3.104654 2.566918 1.815805 0.000000 C11H21ClN2O 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 0 211.5834999999999 AuxInfo=1/0/N:11,12,9,10,6,7,15,14,8,13,5,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:10.3,15.1/rA:36ClO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3;s6s8;s7s8;s5;s5;s2s3s4;s4;s1s14;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2609349 0.1711190 0.1656868 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= 9316 NPrTT= 45527 LenC2= 8231 LenP2D= 26688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.89D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 188 189 189 189 189 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1075.29814077626 -1075.21738910478 0.080751671488 -1075.53644172500 -0.319052620225 -1075.45399541511 0.082446309890 -1075.64335068135 -0.189355266241 -1075.68645354205 -0.043102860702 -1075.68698092188 -0.000527379824 -1075.68709005770 -0.000109135821 -1075.68710380844 -0.000013750741 -1075.68731231134 -0.000208502902 -1075.68731230734 0.000000004002 -1075.68731278627 -0.000000478926 -1075.68731342938 -0.000000643114 -1075.68731357980 -0.000000150415 -1075.68731358220 -0.000000002403 -1075.68731358252 -0.000000000318 -1075.68731358253 -0.000000000015 -1075.68731358252 0.000000000013 -1075.68731358 18 1.071200911580e+03 -4.780585207816e+03 1.506511428423e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 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= 20100 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085778. 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= 20100 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= 8.63D-15 1.00D-09 XBig12= 1.82D+02 4.71D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.63D-15 1.00D-09 XBig12= 2.08D+01 1.00D+00. 108 vectors produced by pass 2 Test12= 8.63D-15 1.00D-09 XBig12= 9.44D-02 3.97D-02. 108 vectors produced by pass 3 Test12= 8.63D-15 1.00D-09 XBig12= 6.36D-05 9.93D-04. 50 vectors produced by pass 4 Test12= 8.63D-15 1.00D-09 XBig12= 5.47D-09 6.50D-06. 3 vectors produced by pass 5 Test12= 8.63D-15 1.00D-09 XBig12= 3.56D-13 6.68D-08. 1 vectors produced by pass 6 Test12= 8.63D-15 1.00D-09 XBig12= 2.15D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 486 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.630 1.486 118.785 2.465 -3.404 122.181 268.153 4.850 186.769 10.450 -16.541 222.267 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2136.900S 2018-03-22T18:32:19.000+01:00 -100.67986 -18.72159 -14.02658 -14.01841 -10.02084 -9.94976 -9.94304 -9.93642 -9.91376 -9.90081 -9.89971 -9.88933 -9.88660 -9.88408 -9.88325 -9.15851 -6.98415 -6.97077 -6.97047 -0.95167 -0.85058 -0.83475 -0.76351 -0.75737 -0.70235 -0.67298 -0.66223 -0.61763 -0.61229 -0.57484 -0.55667 -0.54414 -0.52432 -0.51804 -0.47717 -0.44208 -0.42778 -0.41930 -0.41068 -0.40530 -0.39949 -0.39063 -0.37983 -0.37514 -0.35248 -0.34884 -0.34254 -0.33771 -0.33561 -0.33053 -0.32664 -0.31491 -0.31183 -0.30849 -0.29904 -0.27368 -0.26394 -0.25827 -0.25053 -0.24521 -0.21507 -0.21024 -0.20296 -0.02313 0.01263 0.02950 0.06424 0.08115 0.08960 0.09559 0.10145 0.10684 0.11020 0.11629 0.11908 0.12422 0.12899 0.13720 0.14744 0.14976 0.15630 0.16433 0.16966 0.17058 0.17300 0.18052 0.18339 0.18679 0.19296 0.19953 0.20219 0.20790 0.21378 0.22027 0.23285 0.23375 0.24626 0.25121 0.25642 0.27009 0.27380 0.28001 0.29050 0.29583 0.30758 0.31433 0.31966 0.33241 0.34521 0.35477 0.35749 0.35964 0.36802 0.36924 0.38148 0.39678 0.40157 0.40617 0.42106 0.42792 0.44511 0.46060 0.47726 0.48244 0.49884 0.51753 0.52233 0.52764 0.53408 0.55446 0.57442 0.60188 0.62762 0.64008 0.64813 0.67357 0.68239 0.70213 0.72827 0.73732 0.76595 0.79597 0.81160 0.82084 0.82488 0.85531 0.87169 0.88729 0.90136 0.93771 0.94803 0.95878 0.97144 0.98767 0.99346 1.02295 1.04349 1.05091 1.05895 1.06729 1.07407 1.08666 1.09730 1.11306 1.12609 1.14367 1.16303 1.16945 1.18762 1.19936 1.20312 1.25027 1.27729 1.29969 1.33254 1.37569 1.39714 1.44442 1.45933 1.53328 1.71666 5.91170 5.91412 5.92997 8.66813 22.38098 22.46318 22.48832 22.56876 22.59648 22.62047 22.64586 22.65548 22.67241 22.68868 22.69611 31.47292 31.52310 41.57022 217.54218 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 O N N 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 -0.076449 -0.307890 -0.441873 -0.423941 0.397179 -0.468307 -0.455464 -0.022345 -0.494686 -0.454037 -0.746926 -0.751859 0.303486 -0.326163 -0.550116 0.175540 0.209489 0.202482 0.197909 0.263231 0.216682 0.215634 0.244155 0.205951 0.214672 0.205272 0.210355 0.219519 0.214319 0.209667 0.282662 0.285607 0.272472 0.231285 0.294117 0.248373 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 N C C C C C C C C C C C -0.076449 -0.307890 -0.159211 -0.138334 0.397179 -0.083278 -0.055073 0.240885 -0.062370 -0.003930 -0.116626 -0.108354 0.303486 0.177594 -0.007627 0.00000 -1.73697005e+00 4.85726268e-01 -1.57714198e+00 1.92629508e+02 1.48641776e+00 1.18785322e+02 2.46499321e+00 -3.40418734e+00 1.22181054e+02 -34.6594 -8.8470 -2.2105 0.0004 0.0014 0.0022 10.0225 23.5042 49.1402 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 -11.1149 22.9710 49.1379 56.4323 74.9991 84.9169 143.1146 167.2587 181.8639 206.9403 227.8615 232.2555 264.3830 282.9335 293.4956 302.1350 339.1528 375.8729 392.5304 403.1219 412.6139 471.2705 485.9917 491.3582 513.5935 651.1053 679.5044 685.2003 693.4389 719.2906 770.8596 784.1343 834.5741 855.2099 895.9924 927.2801 929.1078 943.1558 955.9005 978.9167 989.7347 1006.8321 1030.0582 1039.2869 1047.8086 1055.1860 1099.6312 1133.4457 1140.3271 1160.2465 1166.2831 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