Gaussian 09 GINC-KIMIK2025 CBGUSER 000156249 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 285.6469999999998 0 1 AuxInfo=1/0/N:12,8,18,14,19,7,13,21,20,11,17,16,15,10,9,1,6,5,2,4,3/CRV:3.3,4.3,5.3,7.3,8.2,9.2,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.2,21.2/rA:33ClNN2N2N1N1CCC3C3C3CC3C3C3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;;;;s2;s7;s2s3;s4s9;s10;s8;s11;s11;s3;s4s15;s1s13;s14;s17s18;s5s15;s6s16;s7;s7;s8;s8;s2;s12;s12;s12;s13;s14;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15847.inp" -scrdir="/scratch/" chk=000156249.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156249 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 35 14 14 14 14 14 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 34.9688527 14.0030740 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 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 2 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 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 1 2 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 10 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 17 7 9 26 9 15 10 16 20 21 8 22 23 12 24 25 10 11 13 14 27 28 29 17 30 18 31 16 20 21 19 19 32 33 1.721 1.4431 1.3862 1.0145 1.3612 1.3478 1.3478 1.3479 1.1638 1.1638 1.5251 1.0964 1.0964 1.5225 1.0962 1.0967 1.3914 1.4448 1.3959 1.3958 1.0947 1.0943 1.0948 1.3948 1.0884 1.3949 1.0875 1.3775 1.427 1.4271 1.3948 1.395 1.0861 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 7 7 9 9 10 2 2 2 8 8 22 7 7 7 12 12 24 2 2 3 4 4 9 10 10 13 8 8 8 27 27 28 11 11 17 11 11 18 3 3 16 4 4 15 1 1 13 14 14 19 17 17 18 2 2 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 26 26 15 16 8 22 23 22 23 23 12 24 25 24 25 25 3 10 10 9 11 11 13 14 14 27 28 29 28 29 29 17 30 30 18 31 31 16 20 20 15 21 21 13 19 19 19 32 32 18 33 33 123.7365 116.507 116.5646 117.0898 116.0675 110.7349 110.0497 109.8716 109.6669 108.7143 107.741 112.8093 108.9113 110.0119 108.9077 108.9955 107.0343 119.4798 120.558 119.9622 122.9473 114.5221 122.5302 120.0827 120.0562 119.8611 110.9552 111.7384 110.0129 108.3623 107.9756 107.6603 120.066 120.0469 119.8871 120.0766 120.8495 119.0739 121.9638 114.404 123.6322 121.9694 114.427 123.6036 120.0447 119.9532 120.0021 119.9862 119.9987 120.0151 120.008 120.8165 119.1755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A54 A55 A56 A57 5 6 5 6 20 21 20 21 15 16 15 16 6 5 6 5 -1 -1 -2 -2 180.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0004 179.9996 179.9994 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 9 9 9 26 26 26 7 7 26 26 15 15 9 9 16 16 10 10 2 2 2 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 2 2 3 3 4 4 9 9 10 10 14 14 10 10 13 13 11 11 30 30 11 11 31 31 3 3 20 20 1 1 13 13 14 14 32 32 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 7 7 7 7 7 7 9 9 9 9 9 9 15 15 10 10 16 16 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 8 22 23 8 22 23 3 10 3 10 2 10 16 20 9 11 15 21 12 24 25 12 24 25 12 24 25 27 28 29 27 28 29 27 28 29 4 11 4 11 13 14 13 14 17 30 17 30 18 31 18 31 1 19 1 19 19 32 19 32 4 21 4 21 18 33 18 33 17 33 17 33 -177.4893 61.0956 -57.3821 -18.4204 -139.8356 101.6867 -0.041 179.9989 -159.0989 20.9411 -179.9753 -0.0151 0.0193 -179.9244 -0.0001 179.7717 0.004 -179.9791 -61.8551 177.1025 60.0804 59.7854 -61.257 -178.2791 177.3487 56.3062 -60.7158 -56.9748 64.0804 -176.3939 64.0698 -174.8751 -55.3493 -179.4815 -58.4263 61.0994 179.9657 0.2119 0.0059 -179.7479 -89.8449 90.2204 89.928 -90.0067 -179.9335 0.0468 0.0013 179.9815 179.9275 -0.0396 -0.0073 -179.9744 179.988 -0.0007 0.0077 -179.981 0.0128 -179.9866 179.9804 -0.019 -0.0142 179.9673 179.9242 -0.0943 -179.9825 -0.0032 0.0062 179.9856 -0.0122 -179.9919 179.9872 0.0075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 198 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 33 33 33 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= 11935 NPrTT= 61202 LenC2= 10354 LenP2D= 33128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.72D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00425 0.00442 0.00509 0.00789 0.01387 0.01809 0.01986 0.02115 0.02139 0.02152 0.02154 0.02156 0.02160 0.02166 0.02182 0.02196 0.02308 0.02359 0.02637 0.03434 0.03680 0.04158 0.04612 0.04863 0.05138 0.05432 0.05578 0.05620 0.06595 0.07301 0.08005 0.08597 0.09299 0.12418 0.12781 0.15530 0.15841 0.15893 0.15989 0.16000 0.16014 0.16024 0.16078 0.17297 0.20724 0.21630 0.22059 0.22110 0.22527 0.23297 0.24533 0.24697 0.24858 0.25013 0.25120 0.25203 0.26179 0.27983 0.29947 0.30254 0.32949 0.33974 0.34069 0.34071 0.34137 0.34252 0.34286 0.34293 0.35029 0.35072 0.35151 0.35273 0.36741 0.39536 0.41036 0.41648 0.42370 0.42591 0.43098 0.45417 0.45831 0.46172 0.46513 0.46989 0.47448 0.48727 0.50972 0.53213 0.54417 0.58474 1.08759 1.25278 RFO step: Lambda=-1.74960862D-07. 1 2 3 0.00208962 0.00000217 0.00000000 0.00000148 0.00000065 0.00000065 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 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 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 3.44679 2.79440 2.58356 1.92999 2.59336 2.57509 2.55517 2.59661 2.25749 2.25963 2.91228 2.09002 2.09271 2.92144 2.08989 2.09602 2.76387 2.81020 2.69072 2.68648 2.08901 2.09139 2.08677 2.65664 2.06829 2.66271 2.06667 2.70323 2.72569 2.71382 2.65967 2.67531 2.06866 2.06652 2.15100 2.06248 2.06588 2.05999 2.08719 1.93254 1.89640 1.90744 1.93471 1.93339 1.85745 1.99179 1.87194 1.91351 1.90706 1.92138 1.85239 2.03934 2.14285 2.10072 2.08712 2.04118 2.15474 2.12108 2.08279 2.07853 1.93535 1.96444 1.93216 1.87777 1.88292 1.86772 2.07998 2.11546 2.08549 2.10177 2.06951 2.11184 2.12113 2.04754 2.11451 2.09254 2.06117 2.12918 2.06576 2.08137 2.13603 2.10873 2.09295 2.08151 2.06102 2.10678 2.11535 3.13465 3.13592 3.13777 3.14671 3.08973 0.96101 -1.05907 -0.14749 -2.27621 1.98689 -0.00930 3.10725 -3.05509 0.06146 2.99989 -0.11730 -0.04175 3.10493 -0.09422 3.06503 -0.06248 3.10437 -1.10863 3.05968 1.05570 0.99747 -1.11741 -3.12138 3.05539 0.94051 -1.06346 -0.97577 1.12871 -3.06509 1.11953 -3.05918 -0.96980 -3.13586 -1.03139 1.05799 -2.92502 0.19770 0.19067 -2.96980 -2.53460 0.56383 0.62540 -2.55935 3.12106 0.05186 0.02252 -3.04668 -3.12329 0.00656 -0.02379 3.10606 -3.13840 -0.00390 -0.06793 3.06657 0.00621 -3.13575 -3.12335 0.01787 0.13744 -3.03042 -3.00943 0.10590 3.12084 -0.01257 -0.01360 3.13618 0.01238 -3.13744 -3.12885 0.00452 0.00006 0.00004 0.00010 0.00005 -0.00010 0.00007 -0.00002 0.00003 0.00003 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00006 0.00000 0.00005 -0.00003 0.00001 0.00000 0.00001 -0.00006 0.00000 0.00006 0.00000 -0.00003 0.00002 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00002 -0.00003 0.00004 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00003 0.00001 -0.00005 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 0.00000 0.00005 0.00012 -0.00013 0.00000 -0.00010 0.00001 0.00000 0.00001 0.00004 -0.00001 0.00002 0.00007 -0.00001 0.00000 0.00007 0.00000 0.00009 -0.00004 0.00002 0.00000 0.00001 -0.00008 0.00002 0.00006 0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00002 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00008 0.00012 -0.00005 -0.00008 0.00006 -0.00002 0.00004 0.00006 0.00001 -0.00011 0.00006 0.00000 0.00001 0.00003 -0.00006 0.00009 -0.00003 -0.00008 0.00006 0.00002 -0.00011 0.00008 0.00003 -0.00002 0.00008 0.00000 0.00001 -0.00001 -0.00007 -0.00007 -0.00003 0.00011 0.00001 0.00003 -0.00004 -0.00005 -0.00001 0.00006 -0.00008 0.00000 0.00008 -0.00001 -0.00007 0.00008 -0.00004 0.00005 -0.00001 -0.00001 0.00003 -0.00003 0.00048 -0.00030 0.00015 -0.00055 -0.00048 -0.00037 -0.00043 -0.00049 -0.00038 -0.00044 0.00039 0.00043 0.00041 0.00044 0.00003 -0.00001 -0.00015 -0.00009 0.00003 -0.00040 -0.00018 -0.00014 -0.00001 0.00005 0.00005 -0.00016 -0.00010 -0.00010 -0.00008 -0.00001 -0.00002 0.00019 0.00025 0.00022 0.00006 0.00012 0.00009 0.00010 0.00016 0.00013 0.00003 0.00048 0.00006 0.00052 0.00043 0.00029 -0.00002 -0.00015 -0.00011 -0.00027 0.00003 -0.00014 0.00010 0.00004 -0.00003 -0.00010 0.00000 -0.00007 0.00016 0.00008 0.00008 -0.00003 0.00015 0.00004 0.00024 0.00020 0.00019 0.00015 0.00005 0.00009 0.00012 0.00016 -0.00012 -0.00016 -0.00001 -0.00005 0.00016 0.00015 0.00032 0.00003 -0.00014 0.00012 -0.00002 0.00004 0.00008 0.00007 0.00008 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00005 -0.00008 0.00011 -0.00013 0.00001 0.00000 0.00002 -0.00018 -0.00002 0.00007 0.00000 -0.00004 0.00000 0.00001 0.00003 -0.00007 0.00000 -0.00001 0.00004 -0.00011 -0.00009 0.00011 0.00008 0.00003 -0.00005 0.00011 -0.00003 -0.00009 0.00004 0.00003 -0.00001 0.00001 -0.00007 0.00000 0.00003 0.00018 -0.00012 -0.00006 -0.00006 -0.00018 0.00024 -0.00008 0.00002 0.00004 -0.00002 0.00001 -0.00005 0.00005 0.00001 0.00000 -0.00007 -0.00009 0.00016 -0.00002 0.00002 -0.00001 -0.00009 -0.00009 0.00019 -0.00005 -0.00012 0.00016 0.00002 -0.00009 0.00007 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00027 -0.00040 -0.00089 -0.00051 -0.00074 -0.00068 -0.00077 -0.00283 -0.00277 -0.00286 -0.00034 -0.00043 0.00175 0.00166 -0.00022 -0.00013 -0.00018 -0.00018 -0.00027 0.00044 -0.00004 0.00026 0.00006 0.00013 0.00009 0.00000 0.00007 0.00003 -0.00003 0.00004 0.00000 0.00053 0.00059 0.00056 0.00049 0.00055 0.00052 0.00049 0.00055 0.00052 0.00045 -0.00031 0.00036 -0.00040 -0.00277 -0.00317 -0.00203 -0.00243 -0.00034 -0.00041 0.00006 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-0.00119 -0.00332 -0.00316 -0.00329 0.00005 0.00000 0.00216 0.00210 -0.00019 -0.00014 -0.00033 -0.00027 -0.00024 0.00004 -0.00022 0.00012 0.00005 0.00019 0.00014 -0.00017 -0.00003 -0.00007 -0.00011 0.00003 -0.00002 0.00072 0.00084 0.00078 0.00055 0.00068 0.00061 0.00059 0.00072 0.00066 0.00048 0.00017 0.00042 0.00012 -0.00235 -0.00288 -0.00205 -0.00258 -0.00045 -0.00068 0.00009 -0.00014 0.00043 0.00030 -0.00010 -0.00023 -0.00017 0.00000 0.00004 0.00021 0.00003 0.00012 0.00016 0.00025 0.00052 0.00016 0.00046 0.00010 0.00010 0.00027 -0.00007 0.00010 0.00005 -0.00011 -0.00003 -0.00020 3.44714 2.79455 2.58393 1.93014 2.59309 2.57521 2.55505 2.59665 2.25757 2.25971 2.91240 2.08999 2.09271 2.92149 2.08992 2.09600 2.76399 2.81012 2.69092 2.68631 2.08904 2.09138 2.08681 2.65637 2.06829 2.66284 2.06668 2.70319 2.72571 2.71379 2.65970 2.67527 2.06866 2.06653 2.15101 2.06239 2.06579 2.06019 2.08738 1.93252 1.89627 1.90761 1.93466 1.93333 1.85755 1.99183 1.87182 1.91358 1.90700 1.92138 1.85245 2.03945 2.14282 2.10064 2.08698 2.04106 2.15500 2.12089 2.08289 2.07860 1.93532 1.96454 1.93210 1.87783 1.88291 1.86765 2.07985 2.11534 2.08576 2.10176 2.06957 2.11180 2.12099 2.04743 2.11475 2.09241 2.06105 2.12943 2.06578 2.08120 2.13618 2.10868 2.09302 2.08149 2.06099 2.10683 2.11533 3.13540 3.13522 3.13702 3.14565 3.08851 0.95996 -1.06026 -0.15081 -2.27936 1.98360 -0.00924 3.10725 -3.05293 0.06356 2.99970 -0.11744 -0.04208 3.10466 -0.09446 3.06507 -0.06269 3.10449 -1.10858 3.05986 1.05584 0.99731 -1.11744 -3.12146 3.05529 0.94054 -1.06348 -0.97505 1.12955 -3.06431 1.12008 -3.05851 -0.96919 -3.13527 -1.03067 1.05865 -2.92454 0.19787 0.19109 -2.96968 -2.53695 0.56095 0.62335 -2.56193 3.12062 0.05118 0.02261 -3.04683 -3.12287 0.00686 -0.02390 3.10583 -3.13857 -0.00390 -0.06789 3.06678 0.00625 -3.13563 -3.12319 0.01812 0.13796 -3.03026 -3.00897 0.10600 3.12094 -0.01230 -0.01367 3.13628 0.01243 -3.13756 -3.12888 0.00432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000022 0.008731 0.002090 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.435188e-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 1 2 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 10 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 17 7 9 26 9 15 10 16 20 21 8 22 23 12 24 25 10 11 13 14 27 28 29 17 30 18 31 16 20 21 19 19 32 33 1.824 1.4787 1.3672 1.0213 1.3723 1.3627 1.3521 1.3741 1.1946 1.1957 1.5411 1.106 1.1074 1.546 1.1059 1.1092 1.4626 1.4871 1.4239 1.4216 1.1055 1.1067 1.1043 1.4058 1.0945 1.409 1.0936 1.4305 1.4424 1.4361 1.4074 1.4157 1.0947 1.0936 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 9 10 2 2 2 8 8 22 7 7 7 12 12 24 2 2 3 4 4 9 10 10 13 8 8 8 27 27 28 11 11 17 11 11 18 3 3 16 4 4 15 1 1 13 14 14 19 17 17 18 2 2 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 26 26 15 16 8 22 23 22 23 23 12 24 25 24 25 25 3 10 10 9 11 11 13 14 14 27 28 29 28 29 29 17 30 30 18 31 31 16 20 20 15 21 21 13 19 19 19 32 32 18 33 33 123.2433 118.1712 118.366 118.0289 119.587 110.7267 108.6555 109.2885 110.8507 110.7749 106.424 114.1211 107.2541 109.636 109.2665 110.0867 106.1339 116.8453 122.7765 120.3626 119.5831 116.951 123.4576 121.5289 119.3349 119.0908 110.8874 112.554 110.7047 107.5882 107.8832 107.0123 119.1743 121.2071 119.4897 120.4223 118.5744 120.9998 121.5317 117.3152 121.1524 119.8937 118.0965 121.9933 118.3595 119.2535 122.3857 120.8211 119.9171 119.2617 118.0879 120.7097 121.2007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A54 A55 A56 5 6 5 20 21 20 15 16 15 6 5 6 -1 -1 -2 179.6024 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 179.6751 179.7811 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 9 9 9 26 26 26 7 7 26 26 15 15 9 9 16 16 10 10 2 2 2 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 2 2 3 3 4 4 9 9 10 10 14 14 10 10 13 13 11 11 30 30 11 11 31 31 3 3 20 20 1 1 13 13 14 14 32 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 7 7 7 7 7 7 9 9 9 9 9 9 15 15 10 10 16 16 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 8 22 23 8 22 23 3 10 3 10 2 10 16 20 9 11 15 21 12 24 25 12 24 25 12 24 25 27 28 29 27 28 29 27 28 29 4 11 4 11 13 14 13 14 17 30 17 30 18 31 18 31 1 19 1 19 19 32 19 32 4 21 4 21 18 33 18 33 17 33 17 177.0283 55.062 -60.6804 -8.4507 -130.4171 113.8406 -0.5327 178.0322 -175.0435 3.5213 171.8809 -6.7206 -2.3919 177.8993 -5.3987 175.6134 -3.5797 177.8674 -63.5197 175.3065 60.4872 57.1511 -64.0228 -178.8421 175.0612 53.8874 -60.9319 -55.9074 64.6701 -175.617 64.1442 -175.2784 -55.5654 -179.6718 -59.0943 60.6186 -167.5914 11.3273 10.9246 -170.1568 -145.2221 32.3053 35.8329 -146.6397 178.8237 2.9711 1.2904 -174.5621 -178.9514 0.3759 -1.3632 177.964 -179.817 -0.2233 -3.8921 175.7015 0.356 -179.6652 -178.9548 1.024 7.875 -173.6302 -172.4274 6.0674 178.811 -0.7201 -0.7791 179.6898 0.7091 -179.7622 -179.2699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.6469999999998 AuxInfo=1/0/N:12,8,18,14,19,7,13,21,20,11,17,16,15,10,9,1,6,5,2,4,3/CRV:3.3,4.3,5.3,7.3,8.2,9.2,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.2,21.2/rA:33ClNN2N2N1N1CCC3C3C3CC3C3C3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;;;;s2;s7;s2s3;s4s9;s10;s8;s11;s11;s3;s4s15;s1s13;s14;s17s18;s5s15;s6s16;s7;s7;s8;s8;s2;s12;s12;s12;s13;s14;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.790383 0.000000 7.130584 2.373052 0.000000 5.777066 3.661790 2.804682 0.000000 10.025387 5.721263 3.378490 4.829862 0.000000 8.604891 6.671770 4.829523 3.379073 4.246390 0.000000 6.932418 1.443094 2.857532 4.900643 5.820795 7.608221 0.000000 7.006569 2.442743 4.355160 6.103998 7.327755 9.022058 1.525133 0.000000 5.929391 1.386176 1.361179 2.406786 4.688629 5.286836 2.495180 3.771877 0.000000 5.162078 2.412197 2.383408 1.347835 5.259346 4.670425 3.759366 4.838843 1.391412 0.000000 4.001964 2.873220 3.722866 2.349628 6.703940 5.685220 4.314345 5.007137 2.487111 1.444842 0.000000 6.111311 2.983556 5.074341 6.434597 8.154200 9.496995 2.538597 1.522526 4.297252 5.136585 5.033335 0.000000 2.703936 3.521131 4.556794 3.204080 7.498838 6.350876 4.872719 5.384619 3.346607 2.461324 1.395928 5.004976 0.000000 4.510750 3.518931 4.559449 3.206691 7.503525 6.357041 4.871311 5.353281 3.346754 2.460917 1.395836 5.523372 2.416045 0.000000 7.563369 3.585015 1.347824 2.383393 2.590791 3.544101 4.204749 5.695849 2.310924 2.669878 4.113856 6.356083 4.960216 4.964446 0.000000 6.973032 4.083122 2.383230 1.347938 3.544426 2.590905 5.046250 6.436313 2.697248 2.286986 3.581629 6.934562 4.409896 4.414315 1.377479 0.000000 1.721031 4.544860 5.879541 4.444911 8.878542 7.510041 5.828425 6.040858 4.605526 3.739681 2.417666 5.471297 1.394825 2.789719 6.322367 5.718153 0.000000 3.999801 4.543203 5.881689 4.446952 8.882604 7.515415 5.827267 6.012921 4.605724 3.739550 2.417781 5.949182 2.789934 1.394900 6.325802 5.721704 2.416136 0.000000 2.702702 4.977617 6.440757 4.950868 9.495341 8.029529 6.251177 6.330295 5.120240 4.236475 2.791634 5.925069 2.415927 2.415941 6.904892 6.272299 1.394818 1.394983 0.000000 8.910385 4.705494 2.332848 3.706682 1.163818 3.730033 4.994308 6.518305 3.584185 4.095916 5.540358 7.287663 6.353246 6.357778 1.426972 2.472055 7.727421 7.731256 8.331650 0.000000 7.807954 5.508675 3.706402 2.333317 3.730185 1.163846 6.454515 7.860109 4.123377 3.564133 4.680196 8.343764 5.412071 5.417670 2.471803 1.427059 6.640196 6.644915 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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 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 N 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 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 0.74382 1.22404 0.97444 1.00977 1.08975 0.92319 1.79711 1.80192 1.78985 0.22728 0.22747 0.22774 0.85727 0.91202 0.76635 0.81339 0.94548 0.66014 1.15909 0.83110 0.82009 0.74796 1.00267 0.96498 1.15915 0.16469 0.08326 0.43465 1.15969 0.83029 0.88372 0.76565 0.93662 1.14823 0.86026 -0.10895 0.23001 0.27957 1.15983 0.83008 0.89861 0.77838 0.94986 1.15561 0.80662 -0.14157 0.23648 0.24854 1.16042 0.82957 0.95323 0.76897 1.06609 0.84047 0.81037 0.15083 0.19403 0.20239 1.16041 0.82960 0.95091 0.76923 0.92612 0.97497 0.82109 0.17859 0.16848 0.20867 1.17424 0.81427 0.73567 0.60685 0.93120 0.76534 0.97031 0.08951 0.02711 0.23168 1.17423 0.81425 0.72362 0.61527 0.86552 0.91753 0.90184 0.08521 0.20900 0.13542 1.17430 0.81398 0.77227 0.26086 0.87276 0.91811 0.80475 -0.01033 0.10954 0.18562 1.17421 0.81376 0.76497 0.37945 0.93378 0.90631 0.80115 -0.10327 0.20180 0.26800 1.17425 0.81374 0.75524 0.40980 0.90893 0.80832 0.93422 -0.08751 0.17978 -0.23682 1.17420 0.81438 0.72642 0.66473 0.90507 0.92618 0.89604 0.17878 0.21648 0.16285 1.17433 0.81391 0.75090 0.53082 0.89819 0.79036 0.94997 0.02324 0.19756 0.21463 1.17434 0.81397 0.75206 0.53752 0.91895 0.78358 0.93373 0.11315 0.22756 0.15357 1.17425 0.81399 0.77190 0.30697 0.88998 0.92476 0.82553 -0.05358 0.06984 0.19576 1.17416 0.81404 0.76428 0.30832 0.88628 0.91805 0.86250 -0.01716 0.06445 0.20083 1.17436 0.81396 0.75307 0.60876 0.90654 0.83832 0.85887 0.02448 0.22766 -0.05453 1.17438 0.81411 0.75778 0.50628 0.91158 0.76740 0.94505 0.00404 0.20902 0.10935 1.17435 0.81405 0.75368 0.52129 0.94128 0.78594 0.90504 0.16422 0.21882 -0.05772 1.17451 0.81352 0.78696 0.25864 0.94456 0.81889 0.80863 0.15097 0.22258 0.19083 1.17451 0.81354 0.78599 0.25467 0.86722 0.89832 0.80782 0.18967 0.19224 0.19450 0.51529 0.24665 0.51759 0.23643 0.51622 0.25367 0.51826 0.27413 0.49606 0.17316 0.51388 0.26415 0.51615 0.27213 0.51444 0.25735 0.51356 0.21573 0.51765 0.22268 0.51823 0.23551 0.51496 0.22282 -8.3999 4.7235 2.4841 9.9519 -159.4845 -134.3447 -121.4276 3.6595 -5.2134 -1.5886 -21.0655 4.0742 16.9913 3.6595 -5.2134 -1.5886 -105.8430 97.3540 52.2948 -32.0193 7.9884 57.6028 36.2207 -4.7415 20.9020 9.6968 -7383.0955 -3317.3991 -757.2995 5.0618 -231.2520 -11.1945 -67.4641 -215.3487 -79.7159 -1842.2856 -1168.2293 -686.4631 -67.9610 -70.5310 -19.2450 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 0 285.6469999999998 AuxInfo=1/0/N:12,8,18,14,19,7,13,21,20,11,17,16,15,10,9,1,6,5,2,4,3/CRV:3.3,4.3,5.3,7.3,8.2,9.2,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.2,21.2/rA:33ClNN2N2N1N1CCC3C3C3CC3C3C3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;;;;s2;s7;s2s3;s4s9;s10;s8;s11;s11;s3;s4s15;s1s13;s14;s17s18;s5s15;s6s16;s7;s7;s8;s8;s2;s12;s12;s12;s13;s14;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.188124 0.000000 6.954735 2.333884 0.000000 6.408178 3.685441 2.832722 0.000000 10.221315 5.786675 3.482469 4.891879 0.000000 9.799630 6.732678 4.896890 3.498342 4.183005 0.000000 6.147162 1.478733 2.797577 4.928456 5.835436 7.613145 0.000000 5.871233 2.484899 4.312788 6.166587 7.350805 9.066898 1.541111 0.000000 5.695891 1.367163 1.372348 2.433114 4.796088 5.383847 2.504461 3.790740 0.000000 5.318387 2.484604 2.459997 1.352140 5.388538 4.797120 3.860055 4.956336 1.462576 0.000000 4.112390 3.033119 3.833234 2.421240 6.864222 5.875662 4.510060 5.228153 2.597847 1.487095 0.000000 4.899341 3.071326 5.026586 6.584188 8.150837 9.688319 2.590812 1.545960 4.334676 5.292556 5.275994 0.000000 2.781941 3.054731 4.426438 3.663326 7.656067 7.119071 4.394616 4.776761 3.128933 2.540348 1.423866 4.438037 0.000000 4.624357 4.296189 4.946360 2.878093 7.698832 5.945045 5.764193 6.423044 3.806655 2.510759 1.421625 6.518314 2.452902 0.000000 7.773359 3.571733 1.362681 2.427678 2.636969 3.597875 4.152236 5.667995 2.344738 2.756405 4.238779 6.358701 5.105985 5.106892 0.000000 7.569497 4.113650 2.437632 1.374065 3.589311 2.631817 5.057499 6.478930 2.756153 2.356061 3.695709 7.059498 4.822638 4.239371 1.430489 0.000000 1.823963 4.301442 5.823993 4.805986 9.039109 8.192658 5.560055 5.660560 4.506669 3.815534 2.440349 5.118901 1.405831 2.800530 6.471335 6.064346 0.000000 4.106058 5.254044 6.232160 4.257947 9.082398 7.218338 6.689264 7.094486 5.005035 3.808865 2.456639 6.984659 2.827702 1.409045 6.481061 5.627773 2.421033 0.000000 2.795835 5.273259 6.622077 5.078653 9.703389 8.270226 6.617018 6.771923 5.308922 4.340976 2.854296 6.382582 2.465118 2.456374 7.087642 6.433554 1.407438 1.415715 0.000000 9.097492 4.727767 2.396084 3.747806 1.194615 3.707335 4.968238 6.507413 3.652205 4.195246 5.673329 7.272112 6.491069 6.520928 1.442374 2.502299 7.869202 7.901601 8.516572 0.000000 8.756329 5.541546 3.752002 2.410203 3.702733 1.195744 6.445543 7.888346 4.189499 3.654075 4.827589 8.493798 6.039747 5.070224 2.507087 1.436091 7.181892 6.408307 7.373395 2.940434 0.000000 6.496149 2.110964 2.706004 5.134640 5.395490 7.590648 1.105992 2.193533 2.774845 4.177109 4.959894 2.839756 4.789244 6.303469 4.018948 5.090929 6.015787 7.271431 7.164230 4.634834 6.443025 0.000000 7.090115 2.120112 2.795515 5.083176 5.474169 7.436222 1.107413 2.193643 2.821057 4.194097 5.024356 3.543543 5.161578 6.155276 4.032878 5.022529 6.348381 7.176678 7.275625 4.691681 6.319912 1.772620 0.000000 6.876767 3.415226 4.893804 7.037477 7.589700 9.726546 2.146892 1.105923 4.622618 5.897110 6.287008 2.177462 5.868237 7.485945 6.234621 7.196290 6.755551 8.188696 7.874118 6.880969 8.570688 2.519464 2.452522 0.000000 5.827979 2.742344 4.755342 6.282932 7.894237 9.268005 2.180389 1.109165 4.063442 5.059435 5.169762 2.190446 4.788361 6.195774 6.055629 6.715348 5.528808 6.775816 6.488981 6.995898 8.102804 3.105338 2.536319 1.770605 0.000000 4.385004 1.021307 3.257423 3.985336 6.735943 7.274953 2.157710 2.569538 2.058874 2.665596 2.679344 2.897278 2.454851 3.857333 4.389366 4.689606 3.522860 4.608246 4.487274 5.639395 6.095171 2.913715 2.842083 3.639658 2.534849 0.000000 5.290409 3.426264 4.995047 6.747977 7.869749 9.688610 2.832110 2.197873 4.506043 5.531770 5.658474 1.105456 4.810131 6.993438 6.292360 7.098662 5.584345 7.530782 6.926314 7.073497 8.508776 2.632421 3.828114 2.555228 3.112989 3.492103 0.000000 3.815213 2.837837 4.951381 6.042494 8.256578 9.320123 2.924753 2.219746 4.019463 4.711451 4.449331 1.106713 3.461784 5.645832 6.208776 6.702275 4.036323 6.000579 5.318935 7.279061 8.129129 3.270776 3.943856 3.116927 2.562232 2.384244 1.784998 0.000000 5.190150 4.083458 6.099486 7.610233 9.197455 10.760405 3.539482 2.194664 5.387453 6.295689 6.148081 1.104273 5.216424 7.307137 7.439731 8.129270 5.679765 7.627811 6.904353 8.340577 9.565021 3.831560 4.369077 2.496649 2.542875 3.784946 1.786383 1.777458 0.000000 2.886930 2.630558 4.092930 3.998738 7.347166 7.381859 3.776959 4.127069 2.907566 2.788946 2.200055 3.619737 1.094494 3.453825 4.944493 4.944561 2.165446 3.919892 3.443858 6.233308 6.253216 4.006045 4.686716 5.175713 4.358732 2.187663 3.834632 2.690762 4.466336 0.000000 5.717546 4.759270 4.989848 2.578182 7.382871 5.194962 6.191455 7.007689 4.048346 2.694298 2.168944 7.285439 3.436972 1.093635 4.899096 3.838621 3.893908 2.183750 3.451563 6.243717 4.436295 6.727833 6.416162 8.022026 6.764244 4.482522 7.745945 6.495894 8.118580 4.352104 0.000000 4.967419 6.244779 7.113497 4.924455 9.799938 7.546237 7.675914 8.081907 5.938708 4.682621 3.447364 8.022920 3.922377 2.173095 7.244140 6.263225 3.413994 1.094687 2.172012 8.637150 6.865613 8.293512 8.091185 9.166455 7.690994 5.607350 8.603645 7.044146 8.631324 5.014270 2.518359 0.000000 2.930528 6.260222 7.701415 6.146376 10.793602 9.262215 7.549143 7.559533 6.378374 5.434529 3.947796 7.061268 3.452253 3.451855 8.180347 7.507825 2.179166 2.191832 1.093556 9.607921 8.405552 8.110801 8.232240 8.647566 7.224458 5.417726 7.633152 5.978909 7.457131 4.338115 4.363533 2.517381 0.000000 0.3738568 0.1764828 0.1268219 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= 231 231 231 231 231 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11935 NPrTT= 61202 LenC2= 10281 LenP2D= 32769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.06D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 231 231 231 231 231 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1311.00824547420 -1310.97243533285 0.035810141357 -1311.16940587105 -0.196970538203 -1311.20917653602 -0.039770664968 -1311.31834707813 -0.109170542110 -1311.32293847209 -0.004591393963 -1311.32335248738 -0.000414015294 -1311.32342207205 -0.000069584666 -1311.32344285015 -0.000020778099 -1311.32333065871 0.000112191439 -1311.32332937470 0.000001284007 -1311.32333101054 -0.000001635832 -1311.32333105546 -0.000000044925 -1311.32333114974 -0.000000094280 -1311.32333115824 -0.000000008502 -1311.32333115867 -0.000000000429 -1311.32333115873 -0.000000000052 -1311.32333115873 -0.000000000009 -1311.32333116 18 1.307291504907e+03 -6.298918303218e+03 2.066744707751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.30475898e+00 1.85837765e+00 9.77316041e-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 17 7 7 7 7 7 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 -0.024311829 -0.006803946 -0.036086875 0.010860823 -0.020258700 0.001628254 -0.007082813 0.019747972 -0.001033661 -0.017027337 0.001689030 0.001518207 0.062373799 0.019937943 -0.006053677 0.043059480 -0.052167064 -0.003756190 0.005448620 0.014015584 0.003975263 -0.001203405 0.000276127 -0.001976402 -0.003984258 0.041214689 0.001434991 0.002875159 -0.038326985 -0.000517782 -0.018187625 0.000773349 0.002545931 -0.005355299 0.002245534 -0.001831057 0.001674908 0.002097723 -0.014119140 0.002103629 0.002594244 0.014612221 0.011419280 0.031487952 -0.002798476 0.014877279 -0.039011994 -0.000298697 0.016947708 0.004223454 0.024647528 -0.002658534 -0.001150077 0.006343096 -0.014710275 -0.004524302 0.004879424 -0.046113352 -0.021288653 0.004422500 -0.029227794 0.046770391 0.002435349 0.004546285 0.000158219 -0.004496521 0.008620175 0.002184010 0.003381375 0.003405054 0.004937179 0.001780975 -0.001719455 -0.000380836 0.008599430 -0.008053870 -0.005252884 -0.002105866 0.001962903 0.000425854 -0.006551249 -0.002926717 -0.006376224 -0.002158213 -0.006066142 0.003088933 -0.000721791 0.001813241 0.000239284 -0.004176674 0.004942358 0.000508613 0.003359712 -0.002934588 -0.001355811 0.004844347 -0.005367407 -0.001718608 -0.001726331 0.062373799 0.016431149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1311.35403170735 -1311.35405154868 -0.000019841329 -1311.35405115676 0.000000391917 -1311.35405172932 -0.000000572552 -1311.35405177223 -0.000000042912 -1311.35405178627 -0.000000014044 -1311.35405178748 -0.000000001206 -1311.35405178757 -0.000000000094 -1311.35405178759 -0.000000000014 -1311.35405179 9 1.305815047138e+03 -6.252912254524e+03 2.044665660803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 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 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 -100.726181 -14.064323 -14.052573 -14.046910 -14.040525 -14.031046 -10.027631 -10.016653 -10.004086 -9.996888 -9.996114 -9.969514 -9.962724 -9.962060 -9.958821 -9.952098 -9.948633 -9.945100 -9.939772 -9.927511 -9.909554 -9.205153 -7.030958 -7.017167 -7.016819 -0.957247 -0.904928 -0.872416 -0.853704 -0.847665 -0.837190 -0.792483 -0.767987 -0.733420 -0.726196 -0.698501 -0.666918 -0.666176 -0.628485 -0.592781 -0.581811 -0.568149 -0.553237 -0.537789 -0.519677 -0.500921 -0.483609 -0.455998 -0.453970 -0.443518 -0.438894 -0.425959 -0.419766 -0.410025 -0.404328 -0.388431 -0.381337 -0.361812 -0.359423 -0.353439 -0.346837 -0.334401 -0.329648 -0.325945 -0.323245 -0.322507 -0.318534 -0.315316 -0.313264 -0.307227 -0.292059 -0.289914 -0.278087 -0.269256 -0.248631 -0.242451 -0.222339 -0.133536 -0.110587 -0.078103 -0.072546 -0.046218 -0.038242 -0.021727 -0.001093 0.010601 0.035136 0.061777 0.064495 0.075901 0.081947 0.085970 0.094131 0.099629 0.102416 0.109290 0.117029 0.124202 0.128396 0.136204 0.143073 0.149185 0.153560 0.164924 0.173674 0.179324 0.190347 0.191715 0.196417 0.201108 0.206816 0.213095 0.216998 0.232236 0.235120 0.248863 0.254169 0.257750 0.265225 0.271348 0.273306 0.280808 0.287514 0.289078 0.299231 0.304154 0.309010 0.313143 0.320878 0.324200 0.329483 0.335107 0.342333 0.344050 0.348397 0.354396 0.356747 0.366527 0.373619 0.379323 0.384394 0.393331 0.399612 0.405053 0.408513 0.420126 0.426444 0.430652 0.434274 0.447933 0.455158 0.459757 0.471628 0.472162 0.492601 0.500041 0.506158 0.519497 0.530373 0.535749 0.557533 0.561821 0.583607 0.591362 0.595813 0.610819 0.615395 0.636184 0.644319 0.657630 0.666022 0.671325 0.695666 0.708301 0.717530 0.728176 0.739162 0.755566 0.797352 0.803279 0.823571 0.827085 0.835738 0.847283 0.859156 0.871570 0.903356 0.913347 0.927302 0.933474 0.958031 0.969597 0.980416 1.011600 1.026844 1.040546 1.046916 1.056086 1.075055 1.080447 1.088764 1.104055 1.124110 1.130030 1.136845 1.178075 1.208312 1.220090 1.244217 1.286144 1.312155 1.337208 1.385284 1.394356 1.440282 1.482406 1.547151 5.854322 5.886098 5.887488 8.793242 22.237377 22.322394 22.447290 22.489531 22.503782 22.557740 22.575872 22.587172 22.603508 22.612793 22.624742 22.655291 22.666290 22.672729 22.746693 31.446807 31.478365 31.490937 31.508150 31.552704 217.696466 137.016878 22.044788 22.045000 22.044950 22.047846 22.047918 15.955160 15.955181 15.954881 15.953465 15.956173 15.947109 15.953700 15.947294 15.958833 15.953167 15.954840 15.955565 15.954241 15.958236 15.957699 21.398157 20.479095 20.497626 20.497651 1.793423 1.931442 2.031205 2.213314 2.216793 1.894397 2.203625 1.818449 1.529748 1.650571 2.008456 1.624349 1.730849 1.620799 1.491037 1.615367 1.476215 1.568679 1.671379 1.506402 1.395899 1.573387 1.411237 1.176235 1.389214 1.556985 1.125862 1.313474 1.688479 1.159071 1.087930 1.102533 1.264192 1.392317 1.466508 1.529744 1.290825 1.223753 1.345954 1.877249 1.511167 1.425146 1.912688 1.617529 1.628242 2.354841 1.534702 1.877556 1.361668 1.705892 1.938701 1.636593 1.701810 1.857869 1.497907 1.625707 1.971885 2.598307 1.981901 1.982779 1.894536 1.366653 1.634686 1.151765 1.345045 1.582970 1.542137 1.438967 1.487160 2.061788 1.140372 1.315547 1.979406 1.397028 1.285881 1.240121 1.284859 1.096208 1.583345 1.837783 1.608306 1.291173 1.548393 1.564381 1.576597 1.921429 1.274876 1.398248 1.535425 1.467810 1.400681 1.485688 1.571591 1.534146 1.599276 1.431683 1.415430 1.368511 1.561235 1.277827 1.801881 1.653706 1.392279 1.517980 1.753792 1.541654 2.175637 1.882998 1.518023 2.305490 1.507825 1.659825 1.815916 2.123882 1.788434 2.122570 2.449976 2.469592 2.581187 1.796093 1.453269 1.652037 1.897057 1.959635 1.804690 2.288715 1.846079 2.133974 2.390495 2.075711 1.983561 2.441672 2.138964 1.838813 3.032793 2.385172 1.999091 2.810716 2.118978 2.325776 2.330499 2.260966 2.465535 2.254328 2.036878 2.199504 2.942406 2.127036 2.241747 2.356984 1.998920 2.471484 2.466579 2.853394 2.882973 2.557254 2.890347 3.299527 3.565653 3.072365 2.883481 2.872274 2.925799 2.841284 2.826587 3.015452 2.808946 2.851771 3.072703 2.942648 2.965122 3.093211 3.078654 2.748359 2.786001 2.754318 2.847713 2.843759 3.060568 2.813852 2.794348 3.044595 2.773522 2.907083 3.465101 2.789577 3.241240 3.943379 3.732043 3.027697 3.943207 4.259409 16.517993 16.521260 16.573471 34.865563 57.413178 57.419467 57.411691 57.411526 57.405881 57.407109 57.402773 57.409924 57.401182 57.400224 57.376292 57.396846 57.392122 57.386505 57.382127 80.063881 80.065127 80.061788 80.067370 80.066355 561.931624 1.305815047138D+03 PT10493.700S 2017-08-31T15:12:04.000+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 Cl N N N N N 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 0.008982 -0.367645 0.014907 0.077551 0.023613 0.011938 -0.346181 -0.441900 0.098140 -0.140172 0.340058 -0.665122 -0.343902 -0.408425 0.080593 0.024249 -0.151505 -0.198994 -0.220950 -0.170094 -0.178460 0.238063 0.245976 0.230105 0.207611 0.330780 0.221974 0.211725 0.228208 0.270715 0.259675 0.246266 0.262223 0.00000 -14.03105 -10.02763 -10.01665 -10.00409 -9.99689 -9.99611 -9.96951 -9.96272 -9.96206 -9.95882 -9.95210 -9.94863 -9.94510 -9.93977 -9.92751 -9.90955 -9.20515 -7.03096 -7.01717 -7.01682 -0.95725 -0.90493 -0.87242 -0.85370 -0.84767 -0.83719 -0.79248 -0.76799 -0.73342 -0.72620 -0.69850 -0.66692 -0.66618 -0.62848 -0.59278 -0.58181 -0.56815 -0.55324 -0.53779 -0.51968 -0.50092 -0.48361 -0.45600 -0.45397 -0.44352 -0.43889 -0.42596 -0.41977 -0.41002 -0.40433 -0.38843 -0.38134 -0.36181 -0.35942 -0.35344 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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 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 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 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 N 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 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 0.74384 1.22401 0.97471 1.01019 1.08933 0.93042 1.79218 1.79949 1.79575 0.22809 0.22778 0.22808 0.78917 0.87946 0.83175 0.75746 0.91070 0.83808 1.15911 0.83113 0.82018 0.74652 1.00136 0.96238 1.15409 0.16679 0.11074 0.43164 1.15971 0.83028 0.88268 0.77950 0.91906 1.12295 0.89142 -0.09123 0.24407 0.28565 1.15977 0.83021 0.88876 0.78173 0.93514 1.14349 0.83658 -0.10705 0.26975 0.26725 1.16050 0.82954 0.95924 0.78346 1.04058 0.82488 0.81878 0.15799 0.20643 0.21126 1.16048 0.82956 0.95693 0.78341 0.93720 0.92585 0.82586 0.18191 0.18388 0.22001 1.17433 0.81426 0.73583 0.62177 0.92250 0.74483 0.96379 0.09209 0.03760 0.21991 1.17428 0.81427 0.72149 0.63501 0.85923 0.90596 0.89721 0.08800 0.19062 0.14214 1.17436 0.81404 0.77074 0.30333 0.86744 0.90415 0.79264 0.01324 0.08953 0.17831 1.17432 0.81388 0.76056 0.43023 0.90824 0.87883 0.80024 -0.10659 0.13696 0.24746 1.17435 0.81383 0.75362 0.46161 0.89135 0.86373 0.84911 -0.12177 0.00711 -0.02855 1.17425 0.81440 0.72443 0.68275 0.89898 0.91670 0.88850 0.17863 0.22054 0.16723 1.17433 0.81393 0.74656 0.56195 0.89381 0.87416 0.86261 -0.01376 0.25243 0.21212 1.17439 0.81399 0.75495 0.56721 0.93760 0.83555 0.83549 0.10892 0.14722 0.19694 1.17433 0.81406 0.76850 0.35382 0.87521 0.89575 0.82639 -0.06063 0.06653 0.19593 1.17424 0.81414 0.75935 0.35014 0.86396 0.89143 0.86606 -0.01887 0.04901 0.21159 1.17450 0.81394 0.74903 0.65925 0.84664 0.86567 0.82061 -0.01349 0.08569 0.10088 1.17442 0.81412 0.75702 0.53291 0.90734 0.85904 0.83715 -0.03777 0.19179 0.17113 1.17439 0.81408 0.75543 0.53779 0.94816 0.83720 0.82520 0.15798 0.09448 0.08819 1.17456 0.81360 0.78788 0.30149 0.93054 0.80166 0.80341 0.13614 0.22310 0.19703 1.17455 0.81362 0.78645 0.29521 0.87208 0.86684 0.80024 0.17652 0.19166 0.20102 0.51026 0.24657 0.51200 0.24176 0.51186 0.26309 0.51239 0.27773 0.49095 0.16587 0.50939 0.26844 0.51224 0.28091 0.50999 0.25811 0.51127 0.19186 0.51000 0.21262 0.51357 0.24289 0.51030 0.22445 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 Cl N N N N N 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 -0.050502 -0.383933 -0.024096 -0.005612 0.007335 -0.005094 -0.326895 -0.428219 0.092221 -0.044138 0.335597 -0.666408 -0.378153 -0.372243 0.090123 0.038955 -0.102725 -0.207149 -0.232918 -0.169419 -0.178201 0.243167 0.246238 0.225050 0.209877 0.343180 0.222175 0.206846 0.231903 0.296871 0.277374 0.243545 0.265248 0.00000 -3.33190143e+00 1.45317898e+00 6.19792417e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.4688 3.6936 1.5754 9.3726 -165.7771 -123.1042 -127.1230 8.1648 -4.9682 -1.1278 -27.1090 15.5639 11.5451 8.1648 -4.9682 -1.1278 -74.3857 15.2356 -13.8619 -40.5278 -17.8759 25.6517 44.3521 -23.7908 1.3908 34.9693 -8263.2683 -3188.6180 -585.8112 299.8746 -222.7685 213.3728 287.5004 -177.4014 300.8363 -1857.2896 -1304.7830 -628.8780 131.9446 -136.6460 51.4523 0 -1311.3540518 9.183E-9 4.174E-5 -20.1548618,11.571357,8.5835048,6.070337,-3.6937314,-0.8384857 C01 [X(C15H12Cl1N5)] -3.3319014 1.453179 0.6197924 @ -0.000045276 0.000025867 -0.000031019 -0.000033407 0.000050677 -0.000018371 -0.000134508 0.000016421 0.000037864 -0.000054577 -0.000002575 0.000013936 0.000023230 0.000025197 -0.000015509 0.000020623 -0.000021299 -0.000022937 0.000054299 0.000026304 -0.000014416 -0.000024574 0.000007378 0.000002677 0.000182757 -0.000000631 -0.000066101 -0.000031390 -0.000030627 -0.000034324 0.000026700 -0.000064839 0.000094157 0.000001187 -0.000009482 -0.000001774 -0.000116333 0.000022935 -0.000049937 0.000070971 0.000044327 -0.000043999 0.000010670 -0.000079581 -0.000019885 0.000063315 0.000066835 -0.000011595 0.000140786 -0.000000438 0.000024897 -0.000062634 -0.000015549 -0.000011882 -0.000020649 -0.000017047 0.000024886 -0.000003924 -0.000027564 0.000034698 -0.000037401 -0.000018487 0.000043579 0.000007877 -0.000012004 0.000012062 -0.000014888 0.000014103 0.000012711 0.000012713 0.000004632 0.000002346 0.000000947 -0.000002628 -0.000003000 -0.000038927 -0.000006521 0.000058156 0.000009439 0.000006045 -0.000002987 -0.000005483 0.000007803 -0.000000742 -0.000004465 0.000005217 0.000004197 0.000018730 -0.000000407 -0.000005295 -0.000002469 -0.000010798 -0.000002172 -0.000010177 -0.000001423 -0.000001375 -0.000003163 -0.000001843 -0.000008847 285.6469999999998 AuxInfo=1/0/N:12,8,18,14,19,7,13,21,20,11,17,16,15,10,9,1,6,5,2,4,3/CRV:3.3,4.3,5.3,7.3,8.2,9.2,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.2,21.2/rA:33ClNN2N2N1N1CCC3C3C3CC3C3C3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;;;;s2;s7;s2s3;s4s9;s10;s8;s11;s11;s3;s4s15;s1s13;s14;s17s18;s5s15;s6s16;s7;s7;s8;s8;s2;s12;s12;s12;s13;s14;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000156249 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H12ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.6469999999998 0 1 AuxInfo=1/0/N:12,8,18,14,19,7,13,21,20,11,17,16,15,10,9,1,6,5,2,4,3/CRV:3.3,4.3,5.3,7.3,8.2,9.2,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.2,21.2/rA:33ClNN2N2N1N1CCC3C3C3CC3C3C3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;;;;s2;s7;s2s3;s4s9;s10;s8;s11;s11;s3;s4s15;s1s13;s14;s17s18;s5s15;s6s16;s7;s7;s8;s8;s2;s12;s12;s12;s13;s14;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12336.inp" -scrdir="/scratch/" chk=000156249-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000156249 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 35 14 14 14 14 14 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 34.9688527 14.0030740 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 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 2 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 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| 0.000220 0.000054 0.027538 0.007050 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.968092e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1591.0775142398 242 564 242 77 77 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 33 33 33 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 0 285.6469999999998 AuxInfo=1/0/N:12,8,18,14,19,7,13,21,20,11,17,16,15,10,9,1,6,5,2,4,3/CRV:3.3,4.3,5.3,7.3,8.2,9.2,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.2,21.2/rA:33ClNN2N2N1N1CCC3C3C3CC3C3C3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;;;;s2;s7;s2s3;s4s9;s10;s8;s11;s11;s3;s4s15;s1s13;s14;s17s18;s5s15;s6s16;s7;s7;s8;s8;s2;s12;s12;s12;s13;s14;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.188124 0.000000 6.954734 2.333884 0.000000 6.408178 3.685440 2.832721 0.000000 10.221315 5.786675 3.482470 4.891879 0.000000 9.799630 6.732678 4.896890 3.498343 4.183005 0.000000 6.147162 1.478733 2.797577 4.928455 5.835436 7.613144 0.000000 5.871233 2.484899 4.312788 6.166586 7.350805 9.066898 1.541111 0.000000 5.695891 1.367163 1.372347 2.433113 4.796089 5.383847 2.504461 3.790740 0.000000 5.318387 2.484604 2.459997 1.352140 5.388538 4.797121 3.860055 4.956336 1.462575 0.000000 4.112390 3.033119 3.833233 2.421239 6.864222 5.875662 4.510060 5.228153 2.597846 1.487095 0.000000 4.899341 3.071326 5.026586 6.584187 8.150837 9.688319 2.590812 1.545959 4.334676 5.292556 5.275994 0.000000 2.781941 3.054731 4.426437 3.663326 7.656067 7.119071 4.394616 4.776760 3.128933 2.540348 1.423866 4.438037 0.000000 4.624358 4.296189 4.946359 2.878094 7.698833 5.945046 5.764193 6.423044 3.806655 2.510760 1.421625 6.518315 2.452902 0.000000 7.773359 3.571734 1.362682 2.427678 2.636969 3.597875 4.152237 5.667995 2.344739 2.756406 4.238779 6.358701 5.105985 5.106893 0.000000 7.569497 4.113650 2.437632 1.374066 3.589311 2.631817 5.057498 6.478930 2.756153 2.356061 3.695709 7.059497 4.822638 4.239372 1.430488 0.000000 1.823964 4.301441 5.823992 4.805985 9.039109 8.192658 5.560055 5.660560 4.506668 3.815534 2.440349 5.118901 1.405831 2.800530 6.471335 6.064346 0.000000 4.106058 5.254044 6.232160 4.257946 9.082398 7.218339 6.689264 7.094486 5.005035 3.808865 2.456639 6.984659 2.827702 1.409044 6.481061 5.627773 2.421032 0.000000 2.795836 5.273260 6.622077 5.078653 9.703389 8.270226 6.617019 6.771923 5.308922 4.340976 2.854297 6.382582 2.465118 2.456374 7.087642 6.433554 1.407439 1.415715 0.000000 9.097492 4.727767 2.396084 3.747806 1.194615 3.707334 4.968237 6.507413 3.652205 4.195246 5.673328 7.272112 6.491069 6.520928 1.442374 2.502298 7.869201 7.901601 8.516573 0.000000 8.756328 5.541546 3.752001 2.410203 3.702733 1.195745 6.445542 7.888346 4.189499 3.654074 4.827589 8.493797 6.039746 5.070224 2.507087 1.436091 7.181892 6.408306 7.373395 2.940433 0.000000 6.496149 2.110963 2.706004 5.134639 5.395490 7.590647 1.105992 2.193533 2.774845 4.177108 4.959893 2.839756 4.789243 6.303469 4.018948 5.090928 6.015786 7.271430 7.164230 4.634834 6.443025 0.000000 7.090115 2.120112 2.795515 5.083175 5.474169 7.436222 1.107413 2.193644 2.821057 4.194097 5.024356 3.543543 5.161578 6.155276 4.032878 5.022528 6.348380 7.176678 7.275626 4.691681 6.319911 1.772620 0.000000 6.876767 3.415226 4.893804 7.037476 7.589701 9.726546 2.146892 1.105923 4.622618 5.897110 6.287008 2.177462 5.868237 7.485945 6.234621 7.196290 6.755550 8.188696 7.874118 6.880969 8.570688 2.519464 2.452522 0.000000 5.827979 2.742344 4.755342 6.282931 7.894237 9.268004 2.180389 1.109165 4.063442 5.059435 5.169762 2.190446 4.788361 6.195774 6.055629 6.715348 5.528808 6.775816 6.488981 6.995898 8.102803 3.105338 2.536319 1.770605 0.000000 4.385004 1.021308 3.257423 3.985336 6.735944 7.274953 2.157710 2.569538 2.058875 2.665596 2.679344 2.897278 2.454851 3.857333 4.389366 4.689606 3.522859 4.608246 4.487274 5.639395 6.095171 2.913715 2.842084 3.639658 2.534848 0.000000 5.290408 3.426264 4.995046 6.747976 7.869748 9.688609 2.832110 2.197873 4.506042 5.531769 5.658473 1.105456 4.810131 6.993438 6.292360 7.098661 5.584344 7.530781 6.926314 7.073496 8.508775 2.632421 3.828114 2.555228 3.112989 3.492103 0.000000 3.815213 2.837837 4.951381 6.042494 8.256578 9.320123 2.924753 2.219746 4.019463 4.711451 4.449331 1.106713 3.461784 5.645833 6.208777 6.702275 4.036323 6.000579 5.318935 7.279061 8.129128 3.270775 3.943856 3.116927 2.562232 2.384244 1.784998 0.000000 5.190150 4.083459 6.099485 7.610233 9.197455 10.760405 3.539482 2.194664 5.387453 6.295689 6.148081 1.104273 5.216424 7.307138 7.439732 8.129270 5.679764 7.627811 6.904353 8.340577 9.565021 3.831560 4.369077 2.496649 2.542876 3.784946 1.786383 1.777458 0.000000 2.886930 2.630558 4.092929 3.998738 7.347166 7.381859 3.776960 4.127069 2.907566 2.788945 2.200055 3.619737 1.094493 3.453825 4.944493 4.944560 2.165445 3.919892 3.443858 6.233307 6.253215 4.006045 4.686716 5.175714 4.358732 2.187663 3.834632 2.690763 4.466337 0.000000 5.717547 4.759270 4.989848 2.578182 7.382871 5.194962 6.191455 7.007690 4.048346 2.694298 2.168944 7.285439 3.436972 1.093636 4.899096 3.838621 3.893908 2.183750 3.451563 6.243717 4.436295 6.727833 6.416162 8.022026 6.764244 4.482523 7.745945 6.495895 8.118580 4.352104 0.000000 4.967420 6.244780 7.113496 4.924455 9.799938 7.546237 7.675914 8.081907 5.938707 4.682621 3.447364 8.022920 3.922377 2.173094 7.244140 6.263225 3.413994 1.094687 2.172012 8.637149 6.865612 8.293511 8.091185 9.166454 7.690994 5.607349 8.603645 7.044147 8.631324 5.014270 2.518358 0.000000 2.930528 6.260222 7.701414 6.146376 10.793602 9.262215 7.549142 7.559533 6.378374 5.434529 3.947797 7.061268 3.452253 3.451855 8.180347 7.507825 2.179166 2.191832 1.093556 9.607920 8.405552 8.110800 8.232240 8.647566 7.224458 5.417726 7.633151 5.978909 7.457131 4.338114 4.363533 2.517381 0.000000 C15H12ClN5 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 0 285.6469999999998 AuxInfo=1/0/N:12,8,18,14,19,7,13,21,20,11,17,16,15,10,9,1,6,5,2,4,3/CRV:3.3,4.3,5.3,7.3,8.2,9.2,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.2,21.2/rA:33ClNN2N2N1N1CCC3C3C3CC3C3C3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;;;;s2;s7;s2s3;s4s9;s10;s8;s11;s11;s3;s4s15;s1s13;s14;s17s18;s5s15;s6s16;s7;s7;s8;s8;s2;s12;s12;s12;s13;s14;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3738568 0.1764828 0.1268219 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= 11935 NPrTT= 61202 LenC2= 10281 LenP2D= 32769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.06D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 231 231 231 231 231 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1311.06221180130 -1310.98535484719 0.076856954110 -1311.21462536581 -0.229270518624 -1311.19248799319 0.022137372619 -1311.33140935546 -0.138921362262 -1311.35251095381 -0.021101598350 -1311.35382792696 -0.001316973158 -1311.35399463955 -0.000166712586 -1311.35402577740 -0.000031137846 -1311.35403284425 -0.000007066855 -1311.35402720902 0.000005635235 -1311.35403116833 -0.000003959312 -1311.35402815688 0.000003011451 -1311.35403157832 -0.000003421439 -1311.35403172867 -0.000000150354 -1311.35403173234 -0.000000003673 -1311.35403173294 -0.000000000597 -1311.35403173300 -0.000000000063 -1311.35403173303 -0.000000000025 -1311.35403173300 0.000000000031 -1311.35403173 20 1.305815124310e+03 -6.252912527163e+03 2.044665856880e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197608 IEndB= 197608 NGot= 402653184 MDV= 402531023 LenX= 402531023 LenY= 402472018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 1.00D+03 1.57D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 3.38D+02 3.42D+00. 99 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 2.60D+00 2.54D-01. 99 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 3.86D-03 8.23D-03. 80 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.17D-06 1.25D-04. 19 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.20D-10 1.36D-06. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 2.12D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 498 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.830 -5.517 235.880 -8.920 -18.167 110.221 680.984 -27.911 492.901 -28.311 -54.296 190.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3732.100S 2017-08-31T15:27:48.000+02:00 -100.72617 -14.06433 -14.05258 -14.04691 -14.04052 -14.03105 -10.02762 -10.01666 -10.00408 -9.99689 -9.99611 -9.96951 -9.96273 -9.96206 -9.95882 -9.95210 -9.94863 -9.94511 -9.93977 -9.92751 -9.90955 -9.20515 -7.03095 -7.01716 -7.01681 -0.95725 -0.90493 -0.87242 -0.85370 -0.84766 -0.83719 -0.79248 -0.76799 -0.73342 -0.72620 -0.69850 -0.66692 -0.66618 -0.62848 -0.59278 -0.58181 -0.56815 -0.55324 -0.53779 -0.51968 -0.50092 -0.48361 -0.45600 -0.45397 -0.44352 -0.43889 -0.42596 -0.41977 -0.41002 -0.40432 -0.38843 -0.38134 -0.36181 -0.35942 -0.35344 -0.34684 -0.33440 -0.32965 -0.32594 -0.32324 -0.32251 -0.31853 -0.31531 -0.31326 -0.30723 -0.29206 -0.28991 -0.27809 -0.26926 -0.24863 -0.24245 -0.22234 -0.13354 -0.11058 -0.07810 -0.07255 -0.04622 -0.03824 -0.02172 -0.00109 0.01060 0.03513 0.06177 0.06450 0.07589 0.08196 0.08597 0.09413 0.09963 0.10242 0.10929 0.11702 0.12420 0.12840 0.13621 0.14308 0.14919 0.15357 0.16493 0.17367 0.17932 0.19036 0.19171 0.19644 0.20111 0.20681 0.21308 0.21701 0.23223 0.23517 0.24884 0.25420 0.25774 0.26523 0.27134 0.27331 0.28080 0.28752 0.28908 0.29925 0.30415 0.30904 0.31315 0.32087 0.32420 0.32951 0.33513 0.34236 0.34407 0.34840 0.35441 0.35674 0.36651 0.37364 0.37936 0.38440 0.39333 0.39961 0.40508 0.40852 0.42014 0.42642 0.43070 0.43432 0.44791 0.45515 0.45981 0.47164 0.47217 0.49260 0.50002 0.50616 0.51954 0.53039 0.53576 0.55752 0.56186 0.58361 0.59137 0.59584 0.61083 0.61541 0.63620 0.64433 0.65764 0.66602 0.67135 0.69569 0.70834 0.71754 0.72820 0.73916 0.75556 0.79736 0.80330 0.82361 0.82709 0.83575 0.84731 0.85915 0.87156 0.90337 0.91335 0.92730 0.93348 0.95805 0.96961 0.98046 1.01158 1.02687 1.04054 1.04694 1.05612 1.07505 1.08045 1.08877 1.10406 1.12409 1.13004 1.13683 1.17810 1.20832 1.22009 1.24422 1.28614 1.31214 1.33721 1.38530 1.39437 1.44028 1.48240 1.54715 5.85427 5.88611 5.88747 8.79324 22.23738 22.32240 22.44729 22.48953 22.50378 22.55774 22.57587 22.58717 22.60351 22.61279 22.62475 22.65529 22.66629 22.67273 22.74669 31.44680 31.47836 31.49093 31.50815 31.55270 217.69647 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 Cl N N N N N 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 -0.050604 -0.384212 -0.024236 -0.005603 0.007302 -0.005097 -0.326654 -0.428311 0.092556 -0.044266 0.335660 -0.666397 -0.378307 -0.372289 0.089970 0.039042 -0.102458 -0.207114 -0.232926 -0.169332 -0.178244 0.243107 0.246226 0.225047 0.209882 0.343222 0.222165 0.206852 0.231910 0.296959 0.277379 0.243513 0.265258 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl N N N N N C C C C C C C C C C C C C C C -0.050604 -0.040990 -0.024236 -0.005603 0.007302 -0.005097 0.162680 0.006618 0.092556 -0.044266 0.335660 -0.005469 -0.081349 -0.094910 0.089970 0.039042 -0.102458 0.036399 0.032331 -0.169332 -0.178244 0.00000 -3.34637032e+00 1.08912708e+00 1.10142858e+00 3.43829627e+02 -5.51689348e+00 2.35879957e+02 -8.91951654e+00 -1.81674371e+01 1.10221446e+02 -4.5493 0.0008 0.0011 0.0022 2.5823 4.0671 24.1037 32.4618 36.4413 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0261 32.4567 36.4105 46.7163 64.4779 88.6518 105.8954 110.0854 140.9144 165.8922 172.8594 191.7376 207.0695 215.7876 244.7844 270.8647 287.1935 305.9027 349.3659 378.0586 399.5110 421.0907 434.0716 438.0024 464.9404 486.2075 534.3285 541.1768 553.5641 562.9790 582.7440 645.6354 660.3399 677.6655 698.0972 727.6512 728.9893 767.8946 790.0597 807.0460 843.7467 872.8869 896.5091 917.3722 922.0153 976.3894 983.3050 990.0496 1020.6791 1077.3136 1079.6865 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