Gaussian 09 GINC-KIMIK2035 CBGUSER 000183335 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 295.6616999999998 0 1 AuxInfo=1/0/N:22,20,21,18,19,15,12,11,17,10,16,13,14,6,7,9,8,1,3,5,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35ClNN2N2N2C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s2s6;s3s6;s2s4;s3s9;s6;s7;s11;s8;s12s13;s2s5;s1s13;s14;s14;s18;s19;s20s21;s10;s10;s11;s12;s15;s16;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10002.inp" -scrdir="/scratch/" chk=000183335.chk nprocshared=4 mem=7GB #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 000183335 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 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 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 5 6 6 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 17 7 9 16 8 10 5 9 16 7 8 11 12 14 10 23 24 13 25 15 26 15 17 18 19 27 28 29 30 20 31 21 32 22 33 22 34 35 1.7909 1.4309 1.4242 1.4219 1.2903 1.4691 1.3498 1.3568 1.3527 1.4092 1.4952 1.4067 1.4106 1.496 1.4891 1.1174 1.1268 1.3973 1.0948 1.3897 1.0913 1.4067 1.4952 1.4035 1.402 1.0933 1.0775 1.1086 1.1102 1.3966 1.0896 1.3981 1.0905 1.3995 1.0893 1.3981 1.0892 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 5 4 7 7 8 2 2 6 3 3 6 2 2 4 3 3 3 9 9 23 6 6 13 7 7 15 11 11 15 8 8 18 12 12 13 2 2 5 1 1 1 13 13 29 14 14 20 14 14 21 18 18 22 19 19 22 20 20 21 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 16 16 10 9 16 8 11 11 6 12 12 6 14 14 4 10 10 9 23 24 23 24 24 13 25 25 15 26 26 15 17 17 18 19 19 13 27 27 5 28 28 13 29 30 29 30 30 20 31 31 21 32 32 22 33 33 22 34 34 21 35 35 127.33 127.9655 104.6481 123.5469 109.3269 109.6028 124.0766 118.2367 117.6861 121.3616 117.9553 120.6772 128.7328 116.2735 114.9832 108.1586 123.7092 128.1247 112.6058 111.8824 105.9494 110.76 109.027 106.2633 121.3405 118.8715 119.7866 119.9932 120.2866 119.7154 119.6195 120.43 119.9502 119.501 120.2568 120.236 120.1146 119.9792 119.906 108.2631 124.4152 127.3101 109.3267 107.3719 107.4829 113.034 111.5547 107.8391 119.687 120.1726 120.139 119.6945 119.9739 120.3233 120.1741 119.8417 119.9838 120.1656 119.7936 120.0388 120.0388 119.9438 120.0164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 16 16 7 7 16 16 7 7 9 9 10 10 8 8 8 9 5 5 4 4 8 8 11 11 7 7 11 11 7 7 8 8 2 2 6 6 3 3 6 6 2 2 2 4 4 4 6 6 25 25 7 7 26 26 11 11 17 17 11 11 11 15 15 15 8 8 19 19 8 8 18 18 14 14 31 31 14 14 32 32 18 18 33 33 19 19 34 34 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 7 7 7 7 9 9 9 9 16 16 16 16 8 8 10 10 10 5 9 9 16 16 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 12 6 12 4 10 4 10 5 28 5 28 6 14 9 23 24 16 2 10 2 28 2 12 2 12 3 14 3 14 13 25 13 25 15 26 15 26 18 19 18 19 3 23 24 3 23 24 15 17 15 17 13 27 13 27 12 27 12 27 1 29 30 1 29 30 20 31 20 31 21 32 21 32 22 33 22 33 22 34 22 34 21 35 21 35 20 35 20 35 34.4583 -144.6617 -148.6988 32.1812 177.1959 -3.7262 -0.2319 178.846 -177.2156 3.9488 0.1901 -178.6455 3.7183 -177.5271 54.8748 -70.646 173.9712 -0.0706 0.1926 -178.8324 -0.0808 178.7115 2.5297 -178.3741 -177.7639 1.3323 -40.0545 141.1774 140.2376 -38.5305 -0.5545 179.8711 179.1709 -0.4035 178.2525 -0.9489 -0.8738 179.9248 126.9485 -52.1509 -54.1232 126.7774 -54.7011 71.4267 -171.9881 124.1852 -109.6871 6.8981 -0.683 179.1113 178.8875 -1.3181 -0.3923 179.4548 178.8136 -1.3392 1.1621 -178.6852 -178.6332 1.5195 127.1254 7.592 -114.1344 -53.081 -172.6143 65.6592 -179.6135 -0.045 -0.5138 179.0546 179.8349 0.8806 0.7421 -178.2122 -0.0413 179.7065 -179.6099 0.1379 -0.4164 -179.8941 178.5342 -0.9435 0.3659 179.9924 -179.3816 0.2449 -0.1357 -179.7618 179.3408 -0.2854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 210 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 35 35 35 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= 13203 NPrTT= 67661 LenC2= 11615 LenP2D= 37431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.34D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00747 0.01076 0.01426 0.01446 0.01550 0.01631 0.01718 0.01748 0.01777 0.01860 0.02008 0.02043 0.02070 0.02077 0.02087 0.02097 0.02103 0.02107 0.02110 0.02112 0.02117 0.02135 0.02166 0.02339 0.02575 0.03198 0.05505 0.06291 0.06858 0.07375 0.07916 0.11143 0.11406 0.14797 0.15836 0.15942 0.15993 0.15997 0.16000 0.16000 0.16002 0.16014 0.16043 0.16279 0.17547 0.18790 0.21687 0.22003 0.22026 0.22386 0.22870 0.23498 0.23836 0.24099 0.24644 0.24760 0.24819 0.24898 0.25411 0.28467 0.29425 0.31091 0.31824 0.31993 0.32563 0.32738 0.33017 0.33704 0.34110 0.34244 0.34451 0.34663 0.34752 0.34849 0.34900 0.34909 0.34984 0.35985 0.36350 0.36644 0.39227 0.40263 0.41075 0.41338 0.41793 0.41887 0.43590 0.43933 0.44615 0.45400 0.45705 0.45745 0.45896 0.46554 0.48326 0.50528 0.53643 0.67275 RFO step: Lambda=-3.23971430D-07. 1 2 0.00088703 0.00000055 0.00000123 0.00000118 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 3.62910 2.69757 2.66064 2.64488 2.49097 2.81799 2.71245 2.54209 2.54086 2.70210 2.85594 2.68327 2.67831 2.83683 2.82966 2.10198 2.07849 2.67056 2.06975 2.65339 2.06843 2.68223 2.83216 2.68684 2.68682 2.07035 2.05316 2.07631 2.07668 2.66886 2.06936 2.66183 2.06762 2.67091 2.07001 2.67636 2.07029 2.07056 2.19041 2.25749 1.83096 2.08339 1.86893 1.86933 2.15925 2.04971 2.07418 2.10677 2.07109 2.10532 2.19405 2.03274 2.05612 1.92532 2.10747 2.25005 1.92760 1.93866 1.89257 1.91715 1.89086 1.89591 2.13739 2.06575 2.07997 2.10202 2.08274 2.09800 2.07153 2.10339 2.10819 2.12841 2.07911 2.07475 2.09985 2.09095 2.09230 1.93017 2.16635 2.18566 1.93379 1.81398 1.81123 1.97690 1.97803 1.93561 2.10243 2.09783 2.08264 2.10431 2.06328 2.11553 2.09828 2.08850 2.09640 2.09826 2.09105 2.09387 2.08828 2.09698 2.09792 0.71366 -2.42225 -2.54316 0.60412 3.05503 -0.11237 0.00558 3.12137 -3.05464 0.13298 -0.01006 -3.10562 0.01767 3.13324 1.14489 -0.98678 -3.06889 -0.00678 0.00055 -3.11254 0.01053 3.10548 0.04808 -3.09931 -3.10410 0.03170 -0.75903 2.40889 2.39328 -0.72198 -0.02174 3.13409 3.10980 -0.01755 3.12199 0.01176 -0.01392 -3.12415 2.66569 -0.42933 -0.49979 2.68838 -1.10546 1.03882 3.10728 2.00503 -2.13388 -0.06541 -0.00625 -3.13532 3.12098 -0.00809 -0.01524 3.13988 3.09471 -0.03336 0.02509 -3.13003 -3.12906 -0.00100 1.59361 -0.43692 -2.66180 -1.53520 2.71746 0.49259 -3.09746 0.01841 -0.00233 3.11354 3.10596 -0.02249 0.00949 -3.11895 -0.00652 3.13082 -3.12261 0.01472 -0.00783 3.13513 3.12022 -0.02001 0.00825 -3.13631 -3.12906 0.00957 -0.00111 -3.13974 3.13911 0.00048 0.00005 0.00004 -0.00002 0.00013 -0.00009 -0.00003 0.00013 0.00001 -0.00010 -0.00006 -0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00005 -0.00002 0.00004 0.00004 -0.00007 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00002 -0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00006 -0.00006 0.00000 -0.00004 -0.00002 0.00001 0.00007 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00001 0.00005 0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00032 0.00006 -0.00011 0.00017 -0.00002 0.00005 0.00041 0.00005 -0.00006 -0.00009 -0.00024 0.00000 -0.00005 -0.00022 -0.00005 0.00004 0.00002 0.00008 0.00000 -0.00005 0.00000 -0.00005 -0.00016 -0.00008 0.00002 -0.00002 -0.00003 -0.00005 0.00002 -0.00004 0.00000 -0.00006 0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00003 -0.00016 0.00020 -0.00005 -0.00013 0.00005 -0.00023 0.00003 -0.00002 0.00000 -0.00008 0.00002 0.00006 -0.00002 0.00005 -0.00003 0.00005 0.00009 -0.00014 -0.00014 0.00015 -0.00012 0.00007 0.00007 -0.00003 -0.00003 0.00005 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00011 -0.00012 -0.00005 0.00002 0.00004 -0.00002 -0.00005 0.00007 0.00019 -0.00006 -0.00011 -0.00008 0.00004 -0.00023 -0.00005 0.00025 0.00004 -0.00004 0.00002 0.00003 -0.00002 0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00010 0.00025 -0.00008 0.00007 -0.00001 -0.00006 0.00012 0.00007 0.00028 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-0.00027 -0.00026 -0.00024 0.00045 0.00030 -0.00011 0.00000 0.00004 -0.00004 -0.00001 0.00006 -0.00005 0.00003 0.00000 -0.00003 0.00002 -0.00004 0.00002 -0.00003 -0.00002 0.00004 -0.00001 0.00019 -0.00129 -0.00109 0.00088 -0.00051 0.00189 0.00050 0.00030 0.00012 -0.00078 -0.00096 0.00072 0.00089 -0.00113 -0.00177 -0.00135 0.00169 -0.00222 -0.00071 -0.00052 -0.00035 0.00037 0.00017 0.00037 0.00017 -0.00067 -0.00084 -0.00066 -0.00084 -0.00005 0.00000 -0.00005 0.00000 -0.00031 -0.00061 -0.00010 -0.00041 -0.00026 -0.00060 -0.00011 -0.00044 0.00104 0.00154 0.00140 -0.00062 -0.00012 -0.00026 -0.00012 -0.00018 -0.00017 -0.00023 -0.00008 -0.00002 0.00024 0.00030 0.00019 0.00013 0.00025 0.00019 0.00180 0.00202 0.00152 0.00174 0.00196 0.00145 -0.00037 -0.00056 -0.00003 -0.00022 0.00027 0.00017 -0.00006 -0.00016 0.00007 0.00011 0.00026 0.00030 0.00010 0.00014 0.00020 0.00024 -0.00003 -0.00003 -0.00007 -0.00007 -0.00006 -0.00005 -0.00010 -0.00009 3.62971 2.69775 2.66050 2.64520 2.49086 2.81802 2.71318 2.54216 2.54059 2.70192 2.85570 2.68320 2.67823 2.83684 2.82968 2.10202 2.07856 2.67054 2.06976 2.65342 2.06841 2.68223 2.83199 2.68678 2.68682 2.07033 2.05315 2.07637 2.07668 2.66883 2.06931 2.66179 2.06760 2.67085 2.06999 2.67632 2.07028 2.07053 2.19025 2.25764 1.83088 2.08373 1.86887 1.86913 2.15934 2.04976 2.07403 2.10668 2.07108 2.10541 2.19401 2.03294 2.05596 1.92544 2.10804 2.24933 1.92771 1.93880 1.89226 1.91752 1.89079 1.89566 2.13731 2.06588 2.07990 2.10190 2.08286 2.09801 2.07153 2.10347 2.10812 2.12829 2.07925 2.07474 2.09988 2.09091 2.09231 1.93040 2.16604 2.18575 1.93352 1.81372 1.81100 1.97735 1.97833 1.93550 2.10243 2.09788 2.08259 2.10430 2.06333 2.11548 2.09831 2.08850 2.09637 2.09828 2.09101 2.09389 2.08825 2.09696 2.09797 0.71365 -2.42206 -2.54445 0.60303 3.05592 -0.11288 0.00747 3.12186 -3.05433 0.13310 -0.01084 -3.10659 0.01839 3.13413 1.14376 -0.98856 -3.07024 -0.00509 -0.00168 -3.11325 0.01000 3.10512 0.04845 -3.09914 -3.10373 0.03186 -0.75970 2.40805 2.39262 -0.72282 -0.02180 3.13409 3.10974 -0.01755 3.12168 0.01115 -0.01403 -3.12456 2.66543 -0.42993 -0.49989 2.68794 -1.10442 1.04036 3.10868 2.00441 -2.13400 -0.06567 -0.00637 -3.13550 3.12081 -0.00832 -0.01531 3.13986 3.09495 -0.03306 0.02528 -3.12991 -3.12881 -0.00081 1.59541 -0.43490 -2.66028 -1.53346 2.71942 0.49404 -3.09783 0.01785 -0.00236 3.11332 3.10622 -0.02232 0.00944 -3.11911 -0.00645 3.13093 -3.12235 0.01502 -0.00773 3.13527 3.12042 -0.01976 0.00823 -3.13634 -3.12913 0.00949 -0.00117 -3.13979 3.13901 0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000026 0.003520 0.000887 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.319982e-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 4 4 5 6 6 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 17 7 9 16 8 10 5 9 16 7 8 11 12 14 10 23 24 13 25 15 26 15 17 18 19 27 28 29 30 20 31 21 32 22 33 22 34 35 1.9204 1.4275 1.408 1.3996 1.3182 1.4912 1.4354 1.3452 1.3446 1.4299 1.5113 1.4199 1.4173 1.5012 1.4974 1.1123 1.0999 1.4132 1.0953 1.4041 1.0946 1.4194 1.4987 1.4218 1.4218 1.0956 1.0865 1.0987 1.0989 1.4123 1.0951 1.4086 1.0941 1.4134 1.0954 1.4163 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 8 5 4 7 7 8 2 2 6 3 3 6 2 2 4 3 3 3 9 9 23 6 6 13 7 7 15 11 11 15 8 8 18 12 12 13 2 2 5 1 1 1 13 13 29 14 14 20 14 14 21 18 18 22 19 19 22 20 20 21 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 16 16 10 9 16 8 11 11 6 12 12 6 14 14 4 10 10 9 23 24 23 24 24 13 25 25 15 26 26 15 17 17 18 19 19 13 27 27 5 28 28 13 29 30 29 30 30 20 31 31 21 32 32 22 33 33 22 34 34 21 35 35 125.5013 129.3446 104.9063 119.3694 107.082 107.1048 123.7157 117.4396 118.8419 120.7088 118.6647 120.6257 125.71 116.4672 117.8069 110.3127 120.749 128.9186 110.4432 111.0773 108.4362 109.8448 108.3383 108.6278 122.4632 118.3585 119.1734 120.4368 119.332 120.2066 118.69 120.5155 120.7905 121.9488 119.1241 118.8745 120.3125 119.8027 119.8802 110.5907 124.1229 125.2288 110.7979 103.9333 103.776 113.268 113.3326 110.9022 120.4605 120.197 119.3262 120.5679 118.217 121.2107 120.2226 119.6622 120.1148 120.2216 119.8082 119.9702 119.6495 120.1482 120.2021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 16 16 7 7 16 16 7 7 9 9 10 10 8 8 8 9 5 5 4 4 8 8 11 11 7 7 11 11 7 7 8 8 2 2 6 6 3 3 6 6 2 2 2 4 4 4 6 6 25 25 7 7 26 26 11 11 17 17 11 11 11 15 15 15 8 8 19 19 8 8 18 18 14 14 31 31 14 14 32 32 18 18 33 33 19 19 34 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 7 7 7 7 9 9 9 9 16 16 16 16 8 8 10 10 10 5 9 9 16 16 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 12 6 12 4 10 4 10 5 28 5 28 6 14 9 23 24 16 2 10 2 28 2 12 2 12 3 14 3 14 13 25 13 25 15 26 15 26 18 19 18 19 3 23 24 3 23 24 15 17 15 17 13 27 13 27 12 27 12 27 1 29 30 1 29 30 20 31 20 31 21 32 21 32 22 33 22 33 22 34 22 34 21 35 21 35 20 35 20 40.8896 -138.7845 -145.7124 34.6135 175.0405 -6.4381 0.3197 178.8411 -175.0179 7.6191 -0.5761 -177.9392 1.0123 179.5215 65.5975 -56.5386 -175.8345 -0.3885 0.0314 -178.3353 0.6032 177.9308 2.7547 -177.5776 -177.8517 1.816 -43.4894 138.0193 137.125 -41.3663 -1.2459 179.5703 178.1782 -1.0055 178.8767 0.6738 -0.7977 -179.0006 152.7328 -24.5987 -28.6357 154.0328 -63.338 59.5199 178.0343 114.8797 -122.2623 -3.748 -0.3583 -179.6407 178.8191 -0.4633 -0.8731 179.9016 177.3141 -1.9112 1.4376 -179.3377 -179.2821 -0.0574 91.307 -25.0337 -152.5097 -87.9602 155.6991 28.2231 -177.4715 1.055 -0.1335 178.3929 177.9583 -1.2884 0.5439 -178.7027 -0.3734 179.3825 -178.9126 0.8433 -0.4486 179.6299 178.7753 -1.1462 0.4728 -179.6971 -179.282 0.5481 -0.0636 -179.8936 179.8577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 295.6616999999998 AuxInfo=1/0/N:22,20,21,18,19,15,12,11,17,10,16,13,14,6,7,9,8,1,3,5,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35ClNN2N2N2C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s2s6;s3s6;s2s4;s3s9;s6;s7;s11;s8;s12s13;s2s5;s1s13;s14;s14;s18;s19;s20s21;s10;s10;s11;s12;s15;s16;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.555021 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22405 0.97384 1.01193 1.08296 0.92249 1.80274 1.79514 1.79062 0.22761 0.22796 0.22824 0.91989 0.82650 0.77039 0.97380 0.79315 0.68811 1.15925 0.83094 0.83098 0.74415 1.02152 1.01516 1.03948 0.23641 0.20354 0.25091 1.15977 0.83026 0.88608 0.75686 0.93046 1.13470 0.84895 -0.01418 0.23923 0.19923 1.15999 0.83001 0.90970 0.78685 0.93762 1.05548 0.86485 0.16010 0.26032 0.12463 1.15999 0.83006 0.90906 0.79489 1.05770 0.87338 0.92246 0.28515 0.06460 0.19280 1.17429 0.81374 0.74985 0.43601 0.90352 0.91757 0.81033 -0.09829 -0.09560 0.17192 1.17432 0.81386 0.75855 0.36882 0.85908 0.89770 0.83601 -0.07176 -0.09665 0.15529 1.17440 0.81372 0.76749 0.41685 0.91134 0.88622 0.77682 0.01392 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AuxInfo=1/0/N:22,20,21,18,19,15,12,11,17,10,16,13,14,6,7,9,8,1,3,5,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35ClNN2N2N2C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s2s6;s3s6;s2s4;s3s9;s6;s7;s11;s8;s12s13;s2s5;s1s13;s14;s14;s18;s19;s20s21;s10;s10;s11;s12;s15;s16;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.705127 0.000000 7.190681 3.065353 0.000000 8.926860 2.259848 3.532294 0.000000 8.770345 2.256196 4.507739 1.435368 0.000000 4.851888 2.483358 2.519353 4.368430 4.695027 0.000000 5.334836 1.427494 3.188243 3.629658 3.644980 1.429892 0.000000 5.924407 2.998500 1.318166 4.217016 4.864456 1.511298 2.593767 0.000000 7.769356 1.407950 2.454741 1.345218 2.237018 3.089863 2.520789 3.005963 0.000000 7.747788 2.525930 1.491217 2.565669 3.710274 2.932614 3.008239 2.426803 1.497394 0.000000 3.633806 3.754940 3.665912 5.747079 6.001418 1.419925 2.435569 2.524001 4.457053 4.163586 0.000000 4.813325 2.446927 4.569834 4.615989 4.321680 2.473485 1.417300 3.882798 3.682438 4.270414 2.806793 0.000000 2.824564 4.265352 4.921052 6.428063 6.450782 2.483442 2.838547 3.844904 5.214795 5.156625 1.413201 2.449066 0.000000 5.831202 4.313311 2.398953 5.478107 6.060017 2.579590 3.815437 1.501186 4.382869 3.791848 3.036647 4.964449 4.400403 0.000000 3.606344 3.739184 5.278017 5.936819 5.717097 2.857154 2.448786 4.366921 4.887563 5.191396 2.436733 1.404116 1.419373 5.197957 0.000000 7.489537 1.399608 4.267752 2.236829 1.344565 3.762179 2.555377 4.264447 2.225994 3.658503 4.951213 3.077429 5.258311 5.447655 4.461671 0.000000 1.920439 5.763977 6.169700 7.915944 7.942660 3.849432 4.337226 5.048015 6.683529 6.503115 2.528672 3.824953 1.498713 5.323197 2.537444 6.732624 0.000000 5.029818 4.837483 3.667463 6.298902 6.602992 3.027315 4.155553 2.556172 5.250107 4.948571 3.116922 5.050146 4.245920 1.421816 5.084518 5.806519 4.988644 0.000000 6.970209 5.406460 2.828777 6.165002 6.953607 3.835961 5.071951 2.520458 5.165836 4.301678 4.244123 6.284097 5.639142 1.421802 6.519250 6.541802 6.435052 2.448563 0.000000 5.579081 6.209605 4.820848 7.551482 7.859937 4.424212 5.560104 3.847120 6.566238 6.202654 4.343347 6.397989 5.380771 2.460096 6.318535 7.111814 5.862102 1.412300 2.824489 0.000000 7.369986 6.660764 4.217004 7.440492 8.157028 5.008269 6.271310 3.820933 6.498175 5.698300 5.205825 7.406654 6.530162 2.458175 7.516030 7.723112 7.126330 2.824941 1.408580 2.446217 0.000000 6.754169 7.008445 5.046415 8.060549 8.564798 5.251141 6.480924 4.344833 7.108667 6.522224 5.251684 7.460899 6.424887 2.844541 7.434887 7.977130 6.878361 2.449856 2.449123 1.413386 1.416271 0.000000 7.396131 2.829794 2.157319 3.279947 4.292084 2.849115 2.937624 2.742641 2.147159 1.112322 3.832141 3.979346 4.683414 4.156656 4.739845 4.059982 5.949439 5.273569 4.724961 6.565233 6.130026 6.932173 0.000000 8.819548 3.413174 2.114448 2.689406 4.056518 4.011783 4.078592 3.313193 2.118562 1.099889 5.211689 5.311119 6.228527 4.510998 6.262453 4.334825 7.544202 5.766398 4.734766 6.924644 6.091699 7.068600 1.796828 0.000000 3.681327 4.641915 3.850938 6.473189 6.860552 2.166374 3.426475 2.693444 5.159818 4.614570 1.095263 3.902035 2.169269 2.733019 3.428529 5.887188 2.728728 2.792869 3.729148 3.805999 4.531088 4.567468 4.307636 5.574545 0.000000 5.611598 2.655082 5.286767 4.569963 4.016230 3.459072 2.174102 4.764326 3.906087 4.763570 3.900994 1.094569 3.441968 5.911474 2.171661 2.804170 4.706624 6.002986 7.219017 7.346307 8.365684 8.426638 4.511579 5.715575 4.996256 0.000000 3.646414 4.613707 6.359280 6.763701 6.407051 3.952707 3.439671 5.462299 5.805644 6.190933 3.432652 2.168175 2.182734 6.257173 1.095582 5.138079 2.753138 6.046548 7.582171 7.213262 8.535971 8.379374 5.685507 7.240892 4.337387 2.499541 0.000000 7.245221 2.201233 5.134910 3.291182 2.161865 4.203968 2.924267 4.916060 3.275508 4.652686 5.206972 3.021037 5.283018 5.975160 4.321619 1.086483 6.684644 6.094958 7.177777 7.356720 8.275191 8.359137 4.970282 5.393481 6.196134 2.535459 4.830757 0.000000 2.431354 6.277900 6.159709 8.320429 8.515591 4.107602 4.872013 5.069622 7.025311 6.612051 2.701565 4.604048 2.180449 5.187327 3.438159 7.379429 1.098737 4.947235 6.115093 5.693095 6.724921 6.540320 6.021222 7.593156 2.479426 5.558550 3.775288 7.454625 0.000000 2.429163 6.275150 6.973941 8.419964 8.375545 4.632858 4.880484 5.930707 7.234026 7.124746 3.422089 4.103084 2.181381 6.344192 2.723093 7.152594 1.098931 6.057279 7.461644 6.954197 8.199077 7.976618 6.469194 8.152859 3.739148 4.809197 2.527822 7.035383 1.810092 0.000000 4.298550 4.429026 4.016050 6.157056 6.244152 2.716445 3.618484 2.786340 5.121374 5.077764 2.719927 4.304368 3.596526 2.187910 4.291126 5.288064 4.397156 1.095058 3.445722 2.169951 3.919783 3.436651 5.335533 6.012122 2.700851 5.222272 5.191017 5.411691 4.576333 5.420299 0.000000 7.718448 5.441209 2.499903 5.880151 6.857385 4.119097 5.269116 2.692366 4.932273 3.854879 4.676769 6.553755 6.088145 2.165576 6.897534 6.609610 6.954294 3.431350 1.094138 3.918309 2.185973 3.448303 4.288185 4.076158 4.235267 7.439895 7.978627 7.374813 6.603943 7.919258 4.339582 0.000000 5.356108 6.811317 5.779984 8.281559 8.435035 5.072464 6.097024 4.727161 7.328175 7.103657 4.847254 6.763422 5.670358 3.449298 6.572883 7.601370 5.997270 2.173867 3.919840 1.095400 3.440923 2.179714 7.444710 7.879768 4.362445 7.675734 7.361716 7.701114 5.902169 7.061483 2.490778 5.013561 0.000000 8.358072 7.535153 4.872963 8.107079 8.928429 5.961433 7.222636 4.691718 7.224450 6.312155 6.174506 8.397771 7.514582 3.448488 8.523601 8.601611 8.068891 3.920490 2.172222 3.439655 1.095551 2.180884 6.755544 6.548294 5.454372 9.350381 9.550863 9.215010 7.586097 9.129167 5.015326 2.520259 4.347754 0.000000 7.375611 8.074323 6.113757 9.097671 9.581044 6.320481 7.542694 5.440449 8.180591 7.596461 6.242045 8.481152 7.350528 3.940235 8.394925 9.002334 7.676306 3.442787 3.441914 2.180316 2.183494 1.095695 8.014090 8.105147 5.507225 9.445523 9.299970 9.346994 7.293131 8.771194 4.339856 4.356723 2.513301 2.514745 0.000000 0.2852182 0.2222556 0.1391213 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= 245 245 245 245 245 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13203 NPrTT= 67661 LenC2= 11596 LenP2D= 37344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 245 245 245 245 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1333.12686209510 -1333.14255806110 -0.015695965999 -1333.26013188307 -0.117573821974 -1332.97143811490 0.288693768171 -1333.35025701132 -0.378818896424 -1333.36948353429 -0.019226522963 -1333.37214313332 -0.002659599032 -1333.37230603069 -0.000162897376 -1333.37231839143 -0.000012360742 -1333.37232367194 -0.000005280509 -1333.37237359339 -0.000049921450 -1333.37237413248 -0.000000539084 -1333.37237395007 0.000000182408 -1333.37237435142 -0.000000401349 -1333.37237437700 -0.000000025584 -1333.37237437808 -0.000000001080 -1333.37237437828 -0.000000000200 -1333.37237437830 -0.000000000017 -1333.37237437835 -0.000000000050 -1333.37237438 19 1.328594355010e+03 -6.675388281195e+03 2.237108473258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.87885185e+00 -1.68982000e+00 -9.67505418e-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 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010097930 -0.029026660 0.027348979 -0.006870708 0.007889978 0.004385878 -0.003329062 0.019568296 -0.006273097 0.017962900 0.028516580 -0.033803202 -0.016751229 -0.031462425 0.036568387 -0.002977180 0.008562264 -0.001132588 -0.015139945 0.002328814 0.000937116 0.009918766 -0.009242309 0.006889880 -0.005960168 -0.012106793 0.012010516 -0.007112275 0.012690710 -0.012167589 0.006542243 -0.001344707 -0.001327584 -0.006022582 0.000460418 0.002639969 0.004803000 0.000374109 -0.005628865 -0.009336258 -0.002659356 -0.004999677 -0.002680836 -0.007590193 0.000648724 0.009678936 0.012287765 -0.019060765 0.004105023 0.014291815 -0.031020780 -0.002229290 -0.005392788 0.003644306 -0.001193770 0.004314646 -0.006680506 0.003135892 -0.002078497 0.010453978 0.005216303 0.005728984 -0.007493629 0.010387222 0.002182972 0.003956941 0.002525349 -0.000409190 0.003022483 -0.000569423 -0.015223647 0.004166393 -0.000079183 0.000163590 0.000591286 -0.002365785 0.000498927 -0.000130429 -0.000079954 -0.000872091 0.000280511 -0.000888834 -0.003374435 0.004385471 -0.005680041 0.000169119 0.000966627 0.001203020 0.001030749 0.004286028 -0.002420053 -0.002430930 0.002160276 -0.002403275 0.000104358 -0.002235147 0.001371291 -0.000802138 0.004011131 0.002903509 0.001950098 -0.002690540 0.004238471 0.000901968 0.001289516 0.036568387 0.010429371 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1333.39146375696 -1333.39147980211 -0.000016045148 -1333.39147871084 0.000001091269 -1333.39148009902 -0.000001388182 -1333.39148012228 -0.000000023264 -1333.39148013508 -0.000000012802 -1333.39148013595 -0.000000000861 -1333.39148013601 -0.000000000060 -1333.39148013605 -0.000000000041 -1333.39148014 9 1.327858622938e+03 -6.653016397551e+03 2.226377737620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.697167 -14.093672 -14.027615 -14.024470 -14.015182 -9.998726 -9.983663 -9.978903 -9.976355 -9.975869 -9.961060 -9.956625 -9.953170 -9.949827 -9.949214 -9.947096 -9.931351 -9.921101 -9.920436 -9.918731 -9.917505 -9.914828 -9.175598 -7.001538 -6.987712 -6.987599 -0.995533 -0.886814 -0.863865 -0.821771 -0.790202 -0.778258 -0.765704 -0.734326 -0.722828 -0.701981 -0.686776 -0.664147 -0.650767 -0.616424 -0.600722 -0.571784 -0.570841 -0.559967 -0.542387 -0.527735 -0.500205 -0.479357 -0.470216 -0.461902 -0.447233 -0.444811 -0.432263 -0.422137 -0.420304 -0.411033 -0.406201 -0.402558 -0.394497 -0.392630 -0.384689 -0.374696 -0.366159 -0.359234 -0.349922 -0.344456 -0.318548 -0.311958 -0.303115 -0.297373 -0.269526 -0.266941 -0.262796 -0.259761 -0.253068 -0.246004 -0.238624 -0.229769 -0.215665 -0.214078 -0.109233 -0.098455 -0.073950 -0.048738 -0.046267 -0.028144 -0.022080 -0.002399 0.052288 0.064412 0.074001 0.081053 0.087371 0.092192 0.100394 0.109520 0.117042 0.120926 0.122624 0.125410 0.128180 0.129273 0.131267 0.136614 0.144955 0.156626 0.160024 0.165090 0.170641 0.185346 0.191113 0.197679 0.200035 0.210054 0.217636 0.224871 0.230741 0.236431 0.241372 0.248185 0.261694 0.263831 0.267175 0.271950 0.279567 0.286155 0.295686 0.301138 0.306871 0.312271 0.314624 0.320314 0.327804 0.329555 0.338303 0.342718 0.345055 0.352709 0.358538 0.363956 0.367546 0.377897 0.378873 0.382488 0.383485 0.388478 0.392395 0.400379 0.403664 0.411599 0.415589 0.423912 0.427105 0.438175 0.442364 0.455875 0.463998 0.470255 0.476380 0.492422 0.500135 0.502342 0.505763 0.521361 0.538302 0.552252 0.567715 0.572923 0.581310 0.592202 0.594988 0.601396 0.608928 0.615161 0.619501 0.632413 0.639600 0.655628 0.665830 0.673931 0.680911 0.689804 0.706755 0.714032 0.719760 0.734725 0.743527 0.768285 0.780712 0.792398 0.798623 0.837536 0.862906 0.873083 0.886634 0.901976 0.911036 0.922315 0.928129 0.956975 0.959833 0.962669 0.982098 1.011423 1.014613 1.033433 1.061661 1.071827 1.080123 1.085887 1.107403 1.118775 1.123067 1.149137 1.154620 1.180745 1.185848 1.232347 1.265675 1.301341 1.312525 1.326482 1.350032 1.401340 1.444238 1.480493 1.484110 1.498040 5.895006 5.897838 5.913349 8.639691 22.249742 22.390708 22.442233 22.462679 22.503084 22.534318 22.546946 22.564761 22.588540 22.606752 22.618434 22.662673 22.673612 22.680949 22.685945 22.758548 22.766104 31.450048 31.474232 31.514272 31.539996 217.511411 137.017166 22.043461 22.048005 22.047254 22.046175 15.955006 15.953507 15.957151 15.953880 15.953830 15.953077 15.954975 15.956206 15.953608 15.954558 15.952964 15.953756 15.954200 15.955968 15.955737 15.955606 15.954276 21.398607 20.479908 20.497747 20.497911 1.816303 1.865169 1.965394 1.628093 1.539391 2.149139 1.996685 1.716470 2.106647 1.665229 1.616274 1.768225 1.947795 1.586831 1.709003 1.636036 1.616384 1.462473 1.504479 1.528272 1.361812 1.287831 1.242237 1.327144 1.260443 1.323242 1.419231 1.357529 1.423367 1.328158 1.332290 1.313754 1.484582 1.326928 1.206315 1.481000 1.435147 1.391395 1.404011 1.039531 1.441643 1.356903 1.334579 1.523858 1.459524 2.227328 2.186162 1.772550 1.567823 1.661057 1.149151 1.402359 2.114858 1.856741 1.692441 1.715901 1.471586 1.669063 1.775278 1.852256 2.072122 1.831617 1.598866 1.524099 1.622239 1.277650 1.433189 1.517109 1.634986 1.587952 1.479116 1.576951 1.200377 1.370671 1.681682 1.424615 1.378102 1.371743 1.326594 1.512904 1.508440 1.451701 1.213327 1.590255 1.873212 1.110208 1.650805 1.185281 1.191945 1.569149 1.262813 1.321902 1.441498 1.381601 1.555290 1.317363 1.680247 1.555715 1.436786 1.783565 1.955393 1.690213 1.766830 1.557231 1.641118 1.598229 1.719073 1.594765 1.665610 1.781774 1.969934 2.047780 1.830115 1.755677 2.018750 1.940069 1.624266 2.060934 1.908173 1.980376 2.082068 1.979542 1.791427 2.060724 2.070796 2.134296 2.101953 1.927016 2.247862 2.075031 2.142547 2.108893 2.349756 2.385728 1.932851 2.512432 2.082073 2.448324 2.248179 2.353545 2.138807 2.368248 2.305380 2.221954 2.870586 3.019138 2.272642 2.518401 2.775870 2.138231 1.920116 2.219583 2.457732 2.100098 2.488997 2.059656 3.009630 2.645075 2.779954 2.514070 2.457728 2.227013 2.283734 2.292102 2.192813 2.618931 2.414033 2.423112 2.850682 2.847678 2.811789 2.921315 2.866204 2.987350 2.917225 2.835255 3.298882 2.953034 3.085682 2.998685 2.961512 2.813432 2.892905 2.884761 2.822705 2.663750 2.777732 2.990828 2.682222 2.677105 2.719082 3.023568 2.719522 2.945020 2.924482 3.009211 3.667116 3.718807 3.110579 4.053827 3.161901 3.755805 16.520205 16.518371 16.569148 34.753913 57.411711 57.406908 57.410205 57.401622 57.414094 57.408332 57.405871 57.407133 57.394884 57.386789 57.403675 57.400566 57.397497 57.396513 57.391388 57.384730 57.381850 80.079631 80.075378 80.053952 80.067627 561.696419 1.327858622938D+03 PT4923.200S 2017-10-15T19:26:55.000+02:00 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 Cl N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.003231 -0.332349 0.028640 -0.089551 -0.090092 0.216646 0.304764 -0.106290 0.164864 -0.563062 -0.580925 -0.379224 0.524060 0.364396 -0.310773 -0.230301 -0.803151 -0.375886 -0.402443 -0.226686 -0.229990 -0.239964 0.239616 0.272580 0.275644 0.260225 0.264028 0.278063 0.275916 0.276530 0.251147 0.261715 0.235161 0.234276 0.235649 0.00000 -9.99873 -9.98366 -9.97890 -9.97635 -9.97587 -9.96106 -9.95662 -9.95317 -9.94983 -9.94921 -9.94710 -9.93135 -9.92110 -9.92044 -9.91873 -9.91751 -9.91483 -9.17560 -7.00154 -6.98771 -6.98760 -0.99553 -0.88681 -0.86386 -0.82177 -0.79020 -0.77826 -0.76570 -0.73433 -0.72283 -0.70198 -0.68678 -0.66415 -0.65077 -0.61642 -0.60072 -0.57178 -0.57084 -0.55997 -0.54239 -0.52774 -0.50020 -0.47936 -0.47022 -0.46190 -0.44723 -0.44481 -0.43226 -0.42214 -0.42030 -0.41103 -0.40620 -0.40256 -0.39450 -0.39263 -0.38469 -0.37470 -0.36616 -0.35923 -0.34992 -0.34446 -0.31855 -0.31196 -0.30312 -0.29737 -0.26953 -0.26694 -0.26280 -0.25976 -0.25307 -0.24600 -0.23862 -0.22977 -0.21566 -0.21408 -0.10923 -0.09846 -0.07395 -0.04874 -0.04627 -0.02814 -0.02208 -0.00240 0.05229 0.06441 0.07400 0.08105 0.08737 0.09219 0.10039 0.10952 0.11704 0.12093 0.12262 0.12541 0.12818 0.12927 0.13127 0.13661 0.14496 0.15663 0.16002 0.16509 0.17064 0.18535 0.19111 0.19768 0.20003 0.21005 0.21764 0.22487 0.23074 0.23643 0.24137 0.24818 0.26169 0.26383 0.26717 0.27195 0.27957 0.28616 0.29569 0.30114 0.30687 0.31227 0.31462 0.32031 0.32780 0.32955 0.33830 0.34272 0.34505 0.35271 0.35854 0.36396 0.36755 0.37790 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22402 0.97414 1.01239 1.08177 0.93249 1.79656 1.80158 1.78889 0.22852 0.22807 0.22901 0.83655 0.90116 0.74038 0.87361 0.96990 0.71011 1.15921 0.83095 0.83226 0.72285 1.03632 1.02538 1.03667 0.24197 0.20518 0.20775 1.15987 0.83017 0.88889 0.80179 0.90677 1.11877 0.85044 0.02569 0.23783 0.20692 1.16013 0.82989 0.91657 0.81927 0.92408 1.03445 0.84948 0.16694 0.27949 0.12343 1.16015 0.82992 0.91789 0.82642 1.02657 0.87727 0.89501 0.28630 0.10393 0.18043 1.17432 0.81377 0.74606 0.47832 0.89229 0.91275 0.80396 -0.09344 -0.09402 0.17863 1.17435 0.81389 0.75834 0.38543 0.86190 0.88821 0.82935 -0.08972 -0.09968 0.15415 1.17445 0.81373 0.76678 0.42736 0.89864 0.87217 0.77928 -0.00127 0.12282 0.17261 1.17444 0.81400 0.78426 0.26873 0.87785 0.79291 0.87542 0.09517 0.11218 0.04474 1.17424 0.81418 0.73094 0.68858 0.81164 0.96931 0.89463 0.07488 0.27808 0.12744 1.17439 0.81383 0.75225 0.60966 0.92677 0.91739 0.76573 0.23434 0.08763 0.23616 1.17434 0.81401 0.75039 0.56058 0.93386 0.90376 0.79064 0.16575 0.03661 0.24349 1.17437 0.81402 0.75666 0.36083 0.88960 0.90988 0.79577 -0.18529 -0.23015 0.16880 1.17436 0.81383 0.75112 0.46924 0.87043 0.87679 0.85299 -0.05490 -0.02540 -0.04204 1.17440 0.81400 0.75453 0.58058 0.89731 0.94766 0.76163 0.05110 0.18059 0.20307 1.17440 0.81417 0.78406 0.41732 0.80183 0.91480 0.86726 0.14073 0.14069 0.16669 1.17442 0.81406 0.72559 0.89473 0.88111 0.94357 0.77534 0.19339 0.22779 0.15376 1.17439 0.81396 0.75266 0.56616 0.89301 0.87328 0.84331 0.09954 0.20538 0.13863 1.17440 0.81398 0.75474 0.56530 0.89577 0.85119 0.85825 0.07315 0.15743 0.23102 1.17441 0.81413 0.75514 0.52601 0.88828 0.86126 0.85698 0.06651 0.10007 0.19277 1.17441 0.81412 0.75491 0.53308 0.89228 0.87151 0.84190 0.06131 0.18049 0.10479 1.17444 0.81414 0.75741 0.53945 0.90703 0.85262 0.83597 0.16136 0.08911 0.10487 0.50582 0.25689 0.50956 0.21528 0.51268 0.20091 0.51284 0.22577 0.51344 0.23527 0.50810 0.21387 0.51012 0.21475 0.50995 0.21797 0.51544 0.22920 0.51102 0.21511 0.51534 0.25118 0.51543 0.25294 0.51535 0.25105 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 Cl N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.072999 -0.298525 -0.027148 -0.103712 -0.103902 0.187360 0.323770 -0.026557 0.160291 -0.563921 -0.518134 -0.373443 0.545508 0.313571 -0.364881 -0.221938 -0.783756 -0.360326 -0.375230 -0.235567 -0.228814 -0.236394 0.237297 0.275166 0.286410 0.261396 0.251284 0.278033 0.275138 0.272077 0.255363 0.273872 0.233486 0.231626 0.233601 0.00000 1.47728792e+00 -1.89244228e+00 -9.15207197e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7549 -4.8101 -2.3262 6.5305 -151.5027 -136.8607 -129.2007 27.9132 3.4029 0.2608 -12.3146 2.3273 9.9873 27.9132 3.4029 0.2608 111.2832 78.4068 -12.9077 -13.5546 1.5477 -15.0758 -12.8771 27.2497 -46.0007 32.2673 -5670.6166 -4444.8565 -693.4815 749.1481 156.5069 510.4836 130.7985 -30.2718 18.6937 -1691.1636 -946.1898 -845.8828 -41.1374 -83.6961 56.1534 0 -1333.3914801 9.299E-9 4.959E-5 -9.1556186,1.7302861,7.4253325,20.7528098,2.530006,0.1938924 C01 [X(C17H13Cl1N4)] 1.4772879 -1.8924423 -0.9152072 @ 0.000026580 0.000001943 0.000052733 0.000125264 0.000021144 0.000034011 -0.000003406 -0.000120645 0.000000731 0.000126474 0.000092841 -0.000032518 -0.000061617 -0.000157770 0.000139446 -0.000052559 -0.000047988 -0.000008967 0.000132267 0.000006557 -0.000022980 -0.000027336 0.000079793 -0.000034860 -0.000038117 -0.000100296 -0.000083992 0.000002237 -0.000002419 0.000022731 -0.000014867 0.000023919 0.000008725 -0.000047010 0.000004973 0.000004184 0.000037396 0.000016709 0.000027632 0.000004372 -0.000010750 0.000053467 -0.000002870 0.000003265 0.000021527 -0.000201361 0.000148567 0.000001459 -0.000100372 0.000053831 -0.000041298 -0.000026081 -0.000009609 -0.000025944 0.000021737 0.000012820 0.000001729 0.000008871 0.000023796 -0.000016064 -0.000012957 -0.000014362 -0.000014530 -0.000007774 -0.000010555 0.000002751 -0.000011014 0.000007685 -0.000035448 0.000016007 0.000012228 -0.000014675 0.000005613 -0.000006594 -0.000007653 0.000013060 0.000000364 0.000014125 0.000007306 0.000000172 0.000005793 0.000022509 -0.000007249 -0.000019175 0.000041355 -0.000036764 0.000000561 0.000013905 -0.000008560 -0.000011838 0.000008398 0.000024792 0.000008603 0.000008623 -0.000006100 -0.000006845 -0.000000934 0.000004740 -0.000010939 -0.000006565 0.000000067 -0.000002896 -0.000007135 -0.000000547 -0.000009586 295.6616999999998 AuxInfo=1/0/N:22,20,21,18,19,15,12,11,17,10,16,13,14,6,7,9,8,1,3,5,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35ClNN2N2N2C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s2s6;s3s6;s2s4;s3s9;s6;s7;s11;s8;s12s13;s2s5;s1s13;s14;s14;s18;s19;s20s21;s10;s10;s11;s12;s15;s16;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000183335 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H13ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.6616999999998 0 1 AuxInfo=1/0/N:22,20,21,18,19,15,12,11,17,10,16,13,14,6,7,9,8,1,3,5,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35ClNN2N2N2C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s2s6;s3s6;s2s4;s3s9;s6;s7;s11;s8;s12s13;s2s5;s1s13;s14;s14;s18;s19;s20s21;s10;s10;s11;s12;s15;s16;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10733.inp" -scrdir="/scratch/" chk=000183335-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 000183335 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 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 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000230 0.000068 0.024340 0.006643 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.723096e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1765.3885715708 254 592 254 80 80 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 35 35 35 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 0 295.6616999999998 AuxInfo=1/0/N:22,20,21,18,19,15,12,11,17,10,16,13,14,6,7,9,8,1,3,5,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35ClNN2N2N2C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s2s6;s3s6;s2s4;s3s9;s6;s7;s11;s8;s12s13;s2s5;s1s13;s14;s14;s18;s19;s20s21;s10;s10;s11;s12;s15;s16;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.705127 0.000000 7.190681 3.065353 0.000000 8.926860 2.259848 3.532293 0.000000 8.770345 2.256195 4.507738 1.435368 0.000000 4.851888 2.483358 2.519353 4.368430 4.695027 0.000000 5.334837 1.427494 3.188242 3.629658 3.644980 1.429891 0.000000 5.924407 2.998500 1.318166 4.217016 4.864456 1.511298 2.593767 0.000000 7.769356 1.407950 2.454740 1.345219 2.237019 3.089862 2.520789 3.005963 0.000000 7.747788 2.525929 1.491217 2.565668 3.710274 2.932614 3.008239 2.426803 1.497393 0.000000 3.633806 3.754940 3.665912 5.747080 6.001418 1.419926 2.435569 2.524001 4.457054 4.163586 0.000000 4.813326 2.446927 4.569834 4.615989 4.321679 2.473484 1.417300 3.882798 3.682438 4.270414 2.806794 0.000000 2.824564 4.265352 4.921052 6.428063 6.450782 2.483441 2.838546 3.844903 5.214795 5.156624 1.413201 2.449066 0.000000 5.831202 4.313311 2.398953 5.478107 6.060017 2.579590 3.815436 1.501186 4.382868 3.791848 3.036647 4.964448 4.400403 0.000000 3.606344 3.739184 5.278016 5.936819 5.717097 2.857154 2.448786 4.366920 4.887563 5.191396 2.436733 1.404116 1.419373 5.197956 0.000000 7.489537 1.399608 4.267752 2.236830 1.344565 3.762179 2.555377 4.264447 2.225994 3.658503 4.951214 3.077429 5.258311 5.447655 4.461671 0.000000 1.920439 5.763977 6.169700 7.915944 7.942660 3.849432 4.337226 5.048014 6.683529 6.503115 2.528671 3.824954 1.498713 5.323196 2.537444 6.732625 0.000000 5.029818 4.837483 3.667463 6.298902 6.602992 3.027315 4.155552 2.556172 5.250107 4.948571 3.116921 5.050146 4.245919 1.421817 5.084518 5.806519 4.988643 0.000000 6.970209 5.406460 2.828777 6.165002 6.953606 3.835961 5.071951 2.520457 5.165836 4.301678 4.244123 6.284096 5.639141 1.421802 6.519249 6.541802 6.435052 2.448563 0.000000 5.579082 6.209605 4.820848 7.551483 7.859938 4.424212 5.560104 3.847120 6.566239 6.202655 4.343347 6.397989 5.380771 2.460097 6.318535 7.111815 5.862102 1.412301 2.824490 0.000000 7.369986 6.660764 4.217004 7.440491 8.157027 5.008269 6.271309 3.820933 6.498174 5.698300 5.205824 7.406653 6.530161 2.458175 7.516029 7.723112 7.126329 2.824941 1.408580 2.446217 0.000000 6.754169 7.008445 5.046415 8.060549 8.564798 5.251142 6.480923 4.344833 7.108667 6.522224 5.251684 7.460899 6.424887 2.844541 7.434887 7.977129 6.878361 2.449857 2.449124 1.413386 1.416272 0.000000 7.396131 2.829794 2.157320 3.279947 4.292084 2.849115 2.937624 2.742642 2.147158 1.112323 3.832142 3.979347 4.683414 4.156656 4.739845 4.059983 5.949439 5.273569 4.724962 6.565234 6.130026 6.932174 0.000000 8.819548 3.413174 2.114448 2.689405 4.056518 4.011783 4.078592 3.313193 2.118562 1.099890 5.211689 5.311118 6.228527 4.510997 6.262453 4.334825 7.544202 5.766398 4.734766 6.924645 6.091699 7.068600 1.796829 0.000000 3.681327 4.641915 3.850938 6.473189 6.860551 2.166375 3.426475 2.693444 5.159817 4.614570 1.095262 3.902035 2.169269 2.733019 3.428529 5.887188 2.728728 2.792869 3.729148 3.806000 4.531088 4.567468 4.307636 5.574545 0.000000 5.611598 2.655082 5.286767 4.569963 4.016229 3.459072 2.174102 4.764326 3.906087 4.763569 3.900994 1.094568 3.441968 5.911474 2.171661 2.804171 4.706624 6.002986 7.219017 7.346307 8.365683 8.426639 4.511579 5.715575 4.996256 0.000000 3.646414 4.613707 6.359280 6.763701 6.407051 3.952707 3.439671 5.462299 5.805643 6.190932 3.432652 2.168175 2.182734 6.257173 1.095582 5.138079 2.753139 6.046548 7.582171 7.213263 8.535971 8.379374 5.685507 7.240893 4.337387 2.499540 0.000000 7.245221 2.201233 5.134909 3.291183 2.161865 4.203967 2.924267 4.916060 3.275508 4.652685 5.206972 3.021035 5.283018 5.975159 4.321619 1.086483 6.684643 6.094958 7.177777 7.356720 8.275190 8.359137 4.970282 5.393481 6.196133 2.535458 4.830756 0.000000 2.431353 6.277900 6.159709 8.320429 8.515590 4.107603 4.872013 5.069622 7.025311 6.612052 2.701564 4.604049 2.180448 5.187327 3.438158 7.379429 1.098736 4.947235 6.115093 5.693095 6.724921 6.540320 6.021223 7.593156 2.479426 5.558550 3.775288 7.454624 0.000000 2.429162 6.275150 6.973940 8.419964 8.375544 4.632857 4.880484 5.930706 7.234025 7.124746 3.422088 4.103085 2.181381 6.344191 2.723093 7.152594 1.098931 6.057278 7.461643 6.954197 8.199076 7.976617 6.469193 8.152859 3.739147 4.809197 2.527823 7.035382 1.810091 0.000000 4.298551 4.429026 4.016049 6.157056 6.244152 2.716444 3.618483 2.786340 5.121373 5.077764 2.719927 4.304368 3.596526 2.187909 4.291126 5.288063 4.397155 1.095057 3.445722 2.169952 3.919783 3.436651 5.335533 6.012121 2.700851 5.222272 5.191016 5.411690 4.576333 5.420298 0.000000 7.718448 5.441209 2.499904 5.880151 6.857386 4.119097 5.269116 2.692366 4.932274 3.854880 4.676769 6.553756 6.088145 2.165577 6.897535 6.609610 6.954294 3.431351 1.094138 3.918310 2.185973 3.448303 4.288186 4.076158 4.235267 7.439895 7.978627 7.374814 6.603943 7.919258 4.339582 0.000000 5.356108 6.811318 5.779984 8.281559 8.435036 5.072464 6.097024 4.727161 7.328175 7.103657 4.847254 6.763423 5.670358 3.449299 6.572883 7.601370 5.997270 2.173867 3.919840 1.095399 3.440922 2.179713 7.444711 7.879768 4.362445 7.675735 7.361716 7.701114 5.902169 7.061483 2.490778 5.013561 0.000000 8.358072 7.535152 4.872963 8.107079 8.928429 5.961433 7.222635 4.691718 7.224450 6.312155 6.174506 8.397771 7.514581 3.448487 8.523600 8.601610 8.068890 3.920490 2.172222 3.439655 1.095552 2.180884 6.755544 6.548293 5.454372 9.350381 9.550863 9.215009 7.586097 9.129166 5.015326 2.520259 4.347754 0.000000 7.375611 8.074323 6.113758 9.097672 9.581044 6.320481 7.542693 5.440449 8.180591 7.596462 6.242044 8.481152 7.350528 3.940235 8.394925 9.002334 7.676305 3.442787 3.441914 2.180316 2.183494 1.095695 8.014090 8.105147 5.507225 9.445523 9.299970 9.346994 7.293131 8.771193 4.339856 4.356723 2.513300 2.514745 0.000000 C17H13ClN4 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 0 295.6616999999998 AuxInfo=1/0/N:22,20,21,18,19,15,12,11,17,10,16,13,14,6,7,9,8,1,3,5,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35ClNN2N2N2C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s2s6;s3s6;s2s4;s3s9;s6;s7;s11;s8;s12s13;s2s5;s1s13;s14;s14;s18;s19;s20s21;s10;s10;s11;s12;s15;s16;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2852182 0.2222556 0.1391213 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= 13203 NPrTT= 67661 LenC2= 11596 LenP2D= 37344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 246 246 246 246 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1333.16383980278 -1333.17222484481 -0.008385042032 -1333.27711438353 -0.104889538718 -1333.05199489604 0.225119487496 -1333.37618594749 -0.324191051454 -1333.38911660971 -0.012930662222 -1333.39112119256 -0.002004582847 -1333.39129730286 -0.000176110301 -1333.39131276611 -0.000015463249 -1333.39131509134 -0.000002325230 -1333.39143205925 -0.000116967916 -1333.39143210700 -0.000000047749 -1333.39143225216 -0.000000145161 -1333.39143257910 -0.000000326939 -1333.39143259738 -0.000000018276 -1333.39143259947 -0.000000002092 -1333.39143259968 -0.000000000209 -1333.39143259962 0.000000000060 -1333.39143259964 -0.000000000023 -1333.39143260 19 1.327858890358e+03 -6.653016985595e+03 2.226378091066e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916497. IVT= 215632 IEndB= 215632 NGot= 939524096 MDV= 414898160 LenX= 414898160 LenY= 414833203 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= 32385 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532711385. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 7.18D+02 1.03D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 2.06D+02 1.71D+00. 105 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 6.96D-01 8.33D-02. 105 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 9.13D-04 2.82D-03. 91 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 2.89D-07 3.49D-05. 16 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 2.96D-11 3.46D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 4.33D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 530 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.633 6.340 240.806 12.169 -16.927 146.228 570.039 -15.610 443.203 44.085 -63.229 291.217 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3653.300S 2017-10-15T19:42:19.000+02:00 -100.69714 -14.09367 -14.02762 -14.02446 -14.01518 -9.99873 -9.98366 -9.97890 -9.97636 -9.97587 -9.96107 -9.95662 -9.95317 -9.94983 -9.94922 -9.94710 -9.93135 -9.92110 -9.92043 -9.91872 -9.91750 -9.91482 -9.17558 -7.00152 -6.98769 -6.98758 -0.99553 -0.88681 -0.86386 -0.82177 -0.79019 -0.77825 -0.76570 -0.73433 -0.72283 -0.70198 -0.68678 -0.66415 -0.65077 -0.61642 -0.60072 -0.57178 -0.57084 -0.55997 -0.54239 -0.52773 -0.50020 -0.47935 -0.47021 -0.46190 -0.44723 -0.44481 -0.43226 -0.42214 -0.42030 -0.41103 -0.40620 -0.40256 -0.39449 -0.39263 -0.38470 -0.37470 -0.36616 -0.35923 -0.34992 -0.34446 -0.31855 -0.31196 -0.30311 -0.29737 -0.26953 -0.26692 -0.26279 -0.25976 -0.25307 -0.24600 -0.23862 -0.22977 -0.21567 -0.21408 -0.10923 -0.09845 -0.07395 -0.04874 -0.04626 -0.02814 -0.02208 -0.00240 0.05229 0.06441 0.07401 0.08105 0.08738 0.09220 0.10040 0.10953 0.11705 0.12094 0.12263 0.12541 0.12818 0.12929 0.13126 0.13661 0.14495 0.15663 0.16003 0.16509 0.17064 0.18536 0.19114 0.19768 0.20003 0.21006 0.21766 0.22487 0.23074 0.23645 0.24138 0.24821 0.26170 0.26386 0.26715 0.27198 0.27956 0.28615 0.29569 0.30113 0.30691 0.31228 0.31463 0.32034 0.32780 0.32953 0.33833 0.34272 0.34505 0.35271 0.35854 0.36396 0.36754 0.37791 0.37890 0.38250 0.38353 0.38848 0.39240 0.40036 0.40365 0.41159 0.41563 0.42392 0.42712 0.43820 0.44237 0.45589 0.46400 0.47026 0.47641 0.49241 0.50014 0.50234 0.50577 0.52135 0.53833 0.55225 0.56771 0.57292 0.58129 0.59219 0.59499 0.60141 0.60894 0.61516 0.61951 0.63238 0.63964 0.65562 0.66581 0.67390 0.68090 0.68980 0.70678 0.71404 0.71976 0.73473 0.74350 0.76829 0.78070 0.79237 0.79861 0.83754 0.86293 0.87308 0.88664 0.90199 0.91107 0.92231 0.92815 0.95697 0.95982 0.96267 0.98210 1.01141 1.01464 1.03344 1.06167 1.07182 1.08015 1.08588 1.10740 1.11879 1.12307 1.14913 1.15463 1.18076 1.18584 1.23240 1.26567 1.30137 1.31254 1.32648 1.35004 1.40136 1.44425 1.48052 1.48411 1.49803 5.89506 5.89785 5.91335 8.63971 22.24974 22.39071 22.44223 22.46268 22.50308 22.53432 22.54696 22.56476 22.58854 22.60675 22.61844 22.66267 22.67362 22.68095 22.68595 22.75855 22.76611 31.45005 31.47423 31.51428 31.54000 217.51143 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 Cl N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.073012 -0.298545 -0.027152 -0.103684 -0.103878 0.187296 0.324026 -0.026543 0.160162 -0.563941 -0.518108 -0.373493 0.545702 0.313343 -0.364886 -0.222012 -0.783794 -0.360227 -0.375065 -0.235514 -0.228835 -0.236383 0.237277 0.275169 0.286406 0.261348 0.251281 0.278001 0.275128 0.272070 0.255393 0.273803 0.233446 0.231624 0.233600 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl N N N N C C C C C C C C C C C C C C C C C -0.073012 -0.298545 -0.027152 -0.103684 -0.103878 0.187296 0.324026 -0.026543 0.160162 -0.051495 -0.231703 -0.112145 0.545702 0.313343 -0.113605 0.055989 -0.236596 -0.104834 -0.101262 -0.002068 0.002789 -0.002784 0.00000 2.16384080e+00 -9.55008647e-01 -1.00362666e+00 2.85632846e+02 6.34045005e+00 2.40805968e+02 1.21691972e+01 -1.69274322e+01 1.46228408e+02 -5.6646 -0.0019 -0.0019 -0.0019 5.2009 6.4131 24.9783 39.0506 52.0537 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9493 39.0046 52.0518 56.1593 81.8745 113.6291 115.1294 165.9600 187.0707 210.4032 248.4502 258.0911 295.0380 299.7027 326.6319 358.8839 390.3351 405.6547 433.2074 449.5704 483.4548 500.3766 529.5957 553.6074 614.4000 619.3033 626.0687 644.2404 660.1735 677.1961 691.8809 696.6315 705.4555 751.4551 771.9192 789.2315 790.7809 842.5757 858.8337 863.4444 906.8966 913.1251 922.1302 925.8608 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