Gaussian 09 GINC-KIMIK2025 CBGUSER 000070581 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.2047999999998 0 1 AuxInfo=1/0/N:21,22,19,20,12,17,18,10,11,14,15,8,9,6,7,13,16,5,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:38O1O1NNCC3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8;s9;s10s11;s1s4s5;s6;s7;s2s3s4;s8;s9;s14;s15;s17s19;s18s20;s10;s10;s11;s11;s12;s12;s3;s14;s15;s4;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11340.inp" -scrdir="/scratch/" chk=000070581.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 000070581 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R39 R40 R41 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 17 17 18 18 19 19 20 20 21 22 13 16 5 16 29 13 16 32 6 7 13 8 14 9 15 10 17 11 18 12 23 24 12 25 26 27 28 19 30 20 31 21 33 22 34 21 35 22 36 37 38 1.2251 1.2232 1.472 1.3957 1.0157 1.3752 1.3743 1.0135 1.552 1.5522 1.5591 1.4156 1.4194 1.4135 1.4239 1.5061 1.4138 1.5058 1.4169 1.5323 1.0936 1.0978 1.5338 1.0941 1.0984 1.0977 1.0974 1.3978 1.0873 1.3967 1.0881 1.389 1.0883 1.3892 1.0888 1.3832 1.086 1.3812 1.0858 1.0854 1.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 16 13 13 16 3 3 3 6 6 7 5 5 8 5 5 9 6 6 10 7 7 11 8 8 8 12 12 23 9 9 9 12 12 25 10 10 10 11 11 27 1 1 4 6 6 19 7 7 20 2 2 3 8 8 21 9 9 22 14 14 21 15 15 22 17 17 19 18 18 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 29 29 16 32 32 6 7 13 7 13 13 8 14 14 9 15 15 10 17 17 11 18 18 12 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 4 5 5 19 30 30 20 31 31 3 4 4 21 33 33 22 34 34 21 35 35 22 36 36 19 37 37 20 38 38 114.2084 123.049 122.7339 111.6295 124.1694 124.1799 110.9762 105.8439 97.864 123.4896 104.8831 110.8575 124.5769 118.8058 116.2808 127.1037 116.6893 116.0481 123.1655 120.3255 116.2098 124.5117 120.0184 115.3283 109.3475 111.4571 110.1304 112.2095 109.0569 104.5259 110.4624 110.9002 109.9763 113.1092 108.2893 103.8568 113.5844 109.6994 108.5815 108.2662 110.0689 106.396 125.6947 124.8949 109.4092 122.7247 121.3332 115.9329 123.1997 120.6995 116.0952 126.3233 126.852 106.8241 121.5295 120.0289 118.4305 121.9574 119.9777 118.0611 119.9242 119.9103 120.1626 119.6561 120.0342 120.3084 119.2125 120.3406 120.4447 119.1133 120.3668 120.5196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 16 16 16 29 29 29 5 5 29 29 16 16 32 32 13 13 32 32 3 3 7 7 13 13 3 3 6 6 13 13 3 3 6 6 7 7 5 5 14 14 5 5 8 8 5 5 15 15 5 5 9 9 6 6 6 17 17 17 6 6 10 10 7 7 7 18 18 18 7 7 11 11 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 6 6 30 30 7 7 31 31 8 8 33 33 9 9 34 34 14 14 35 35 15 15 36 36 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 5 5 16 16 16 16 13 13 13 13 16 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 10 10 10 10 10 10 17 17 17 17 11 11 11 11 11 11 18 18 18 18 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 6 7 13 6 7 13 2 4 2 4 1 5 1 5 2 3 2 3 8 14 8 14 8 14 9 15 9 15 9 15 1 4 1 4 1 4 10 17 10 17 19 30 19 30 11 18 11 18 20 31 20 31 12 23 24 12 23 24 21 33 21 33 12 25 26 12 25 26 22 34 22 34 11 27 28 11 27 28 11 27 28 10 27 28 10 27 28 10 27 28 21 35 21 35 22 36 22 36 19 37 19 37 20 38 20 38 17 37 17 37 18 38 18 38 -107.2583 116.4314 2.0494 71.6952 -64.615 -178.9971 179.3417 -0.9336 0.3845 -179.8908 -178.1288 2.247 0.2544 -179.3698 178.8323 -0.8906 0.4493 -179.2736 -170.6556 16.2659 -43.4802 143.4413 84.6591 -88.4194 109.4803 -65.7286 -19.8625 164.9286 -145.43 39.3611 177.8814 -2.4907 -67.8742 111.7537 67.5431 -112.829 13.0126 -173.5106 -173.7508 -0.2741 174.0746 -4.7774 0.4281 -178.4239 8.3419 -176.1909 -176.4226 -0.9554 176.6224 -2.475 0.8745 -178.2229 84.1201 -40.5229 -156.0604 -89.605 145.752 30.2145 0.2641 -178.505 174.1795 -4.5896 81.2927 -44.9289 -159.2333 -94.3655 139.4129 25.1085 0.6683 -178.6111 176.5368 -2.7427 -54.5012 66.8019 -177.3061 69.7019 -168.995 -53.103 -174.9787 -53.6756 62.2164 -59.43 178.4687 62.5528 65.5445 -56.5568 -172.4727 -179.9185 57.9802 -57.9357 -0.5605 -179.9482 178.3491 -1.0385 -0.4505 179.9477 178.6853 -0.9166 -0.3791 -179.832 178.4091 -1.0437 -0.2061 -179.9963 179.0866 -0.7036 0.5164 179.9687 179.9025 -0.6452 0.0901 179.8801 179.6909 -0.5192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 12417 LenP2D= 40835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.49D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00341 0.00384 0.00603 0.00755 0.01100 0.01131 0.01318 0.01476 0.01518 0.01605 0.01737 0.01925 0.01945 0.01989 0.01993 0.02002 0.02048 0.02068 0.02128 0.02176 0.02210 0.02216 0.02223 0.02229 0.02273 0.02289 0.03438 0.03905 0.04399 0.04619 0.05119 0.05495 0.05718 0.06310 0.08201 0.08237 0.08627 0.08855 0.09132 0.10954 0.11884 0.12186 0.13280 0.15076 0.15795 0.15972 0.15999 0.16000 0.16000 0.16004 0.16006 0.16020 0.16274 0.17427 0.18507 0.19677 0.21927 0.21997 0.22178 0.22514 0.22709 0.22995 0.24067 0.24338 0.25177 0.25426 0.25793 0.26614 0.27576 0.27936 0.28892 0.30035 0.30983 0.31227 0.32619 0.33889 0.33961 0.33966 0.34044 0.34397 0.34490 0.34957 0.35022 0.35054 0.35282 0.35313 0.35360 0.35409 0.35448 0.38990 0.39706 0.39963 0.40689 0.42119 0.43123 0.43523 0.45027 0.45195 0.45238 0.45451 0.45799 0.46335 0.46917 0.47816 0.47905 0.48381 0.92845 0.94206 RFO step: Lambda=-8.18320182D-07. 1 2 0.00126646 0.00000071 0.00000268 0.00000265 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 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.36112 2.36825 2.80805 2.61718 1.92450 2.63695 2.70664 1.92809 2.95326 2.94756 2.99892 2.70094 2.68317 2.69765 2.69324 2.86880 2.67966 2.87156 2.68977 2.94068 2.08202 2.08870 2.94038 2.08505 2.08928 2.09283 2.09203 2.66583 2.06657 2.65566 2.07168 2.66530 2.07303 2.65868 2.07282 2.66559 2.06984 2.66990 2.06927 2.07030 2.06998 2.00677 2.14453 2.12268 1.98456 2.17009 2.12832 1.93620 1.87391 1.74555 2.13254 1.81179 1.92473 2.14730 2.05429 2.07260 2.21930 1.99232 2.06727 2.14798 2.07054 2.05757 2.17703 2.06483 2.03779 1.90102 1.94775 1.92036 1.93038 1.90386 1.85990 1.93007 1.95461 1.90769 1.90771 1.89760 1.86426 1.96042 1.90999 1.90731 1.89628 1.91092 1.87705 2.21220 2.22020 1.85056 2.12542 2.08248 2.07527 2.13631 2.08225 2.06462 2.25156 2.19781 1.83377 2.13288 2.06276 2.08754 2.13989 2.05900 2.08429 2.08735 2.09052 2.10524 2.08112 2.09567 2.10638 2.07740 2.10057 2.10521 2.07687 2.10032 2.10600 -1.85829 2.05431 0.04568 1.42667 -0.94391 -2.95255 -3.13435 -0.00196 -0.13414 2.99824 -3.08243 0.08059 0.03678 -3.08338 3.08035 -0.05241 -0.03947 3.11095 -3.08736 0.19990 -0.84984 2.43741 1.33527 -1.66066 1.94512 -1.09449 -0.31915 2.92442 -2.45232 0.79125 3.09099 -0.07216 -1.19120 1.92883 1.12133 -2.04182 0.27920 -2.99294 -3.00951 0.00154 3.01071 -0.12348 0.00836 -3.12583 0.20292 -3.03201 -3.04451 0.00374 3.05428 -0.08187 0.00510 -3.13106 1.47471 -0.66151 -2.72236 -1.53725 2.60972 0.54887 -0.00020 -3.14063 3.01766 -0.12278 1.38168 -0.75067 -2.81302 -1.66788 2.48295 0.42060 -0.00444 3.14082 3.05126 -0.08666 -0.93810 1.16956 -3.06243 1.20856 -2.96697 -0.91578 -3.03444 -0.92679 1.12441 -1.04888 3.11876 1.07339 1.11073 -1.00481 -3.05018 3.13975 1.02421 -1.02116 -0.01954 3.13571 3.11468 -0.01326 -0.01331 3.13343 3.12290 -0.01355 -0.01083 3.13063 3.12959 -0.01214 -0.00368 3.13942 3.13419 -0.00590 0.02036 -3.12110 -3.13500 0.00673 0.01233 -3.13077 -3.13444 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0.00009 0.00013 0.00009 0.00024 0.00009 0.00022 0.00008 0.00007 0.00007 -0.00007 0.00014 -0.00031 0.00007 -0.00043 0.00037 0.00044 -0.00013 -0.00002 0.00031 0.00011 -0.00078 -0.00002 -0.00010 0.00009 -0.00015 -0.00003 0.00007 -0.00017 -0.00003 0.00022 -0.00015 0.00005 0.00011 0.00019 -0.00032 -0.00026 0.00002 0.00023 0.00015 -0.00026 -0.00013 -0.00004 -0.00036 0.00064 0.00019 -0.00011 -0.00003 0.00018 0.00028 -0.00013 -0.00020 -0.00027 0.00024 0.00000 -0.00009 -0.00032 0.00040 -0.00012 0.00006 0.00007 -0.00015 0.00012 0.00002 0.00011 -0.00029 0.00018 0.00001 -0.00025 0.00023 0.00004 -0.00010 0.00005 0.00013 -0.00016 0.00003 -0.00014 0.00004 0.00010 -0.00014 0.00005 0.00009 -0.00001 -0.00069 0.00023 0.00189 0.00121 0.00213 0.00133 -0.00027 -0.00051 -0.00210 -0.00145 -0.00005 -0.00112 0.00028 -0.00133 0.00020 -0.00165 -0.00012 0.00104 0.00122 0.00162 0.00179 0.00086 0.00103 -0.00133 0.00000 -0.00213 -0.00080 -0.00178 -0.00044 0.00133 -0.00009 0.00182 0.00040 0.00176 0.00034 0.00002 0.00023 -0.00017 0.00004 -0.00027 -0.00046 -0.00010 -0.00029 0.00085 0.00090 -0.00054 -0.00049 -0.00072 -0.00106 0.00050 0.00016 0.00003 0.00009 0.00027 -0.00017 -0.00011 0.00007 0.00012 -0.00017 0.00029 0.00000 -0.00010 0.00063 0.00050 -0.00015 0.00059 0.00045 0.00027 -0.00024 0.00030 -0.00021 -0.00089 -0.00062 -0.00078 -0.00115 -0.00088 -0.00104 -0.00082 -0.00055 -0.00071 0.00058 0.00049 0.00065 0.00000 -0.00009 0.00006 0.00039 0.00030 0.00045 0.00000 0.00042 0.00018 0.00061 -0.00026 -0.00005 0.00007 0.00029 -0.00022 -0.00009 0.00007 0.00020 -0.00003 -0.00008 0.00048 0.00043 0.00016 0.00003 -0.00027 -0.00040 0.00002 0.00007 -0.00020 -0.00015 2.36128 2.36855 2.80847 2.61740 1.92456 2.63736 2.70639 1.92823 2.95328 2.94776 2.99880 2.70086 2.68329 2.69782 2.69307 2.86913 2.67957 2.87185 2.68960 2.94084 2.08217 2.08874 2.94036 2.08511 2.08941 2.09301 2.09217 2.66587 2.06656 2.65574 2.07173 2.66542 2.07312 2.65880 2.07291 2.66583 2.06992 2.67012 2.06935 2.07037 2.07005 2.00671 2.14467 2.12237 1.98462 2.16965 2.12869 1.93664 1.87377 1.74553 2.13285 1.81189 1.92395 2.14729 2.05419 2.07270 2.21915 1.99228 2.06734 2.14780 2.07051 2.05780 2.17688 2.06488 2.03790 1.90121 1.94743 1.92010 1.93040 1.90408 1.86006 1.92981 1.95448 1.90764 1.90735 1.89824 1.86446 1.96031 1.90997 1.90749 1.89657 1.91079 1.87685 2.21193 2.22044 1.85056 2.12533 2.08216 2.07567 2.13619 2.08231 2.06468 2.25141 2.19793 1.83379 2.13299 2.06247 2.08772 2.13991 2.05875 2.08452 2.08739 2.09042 2.10529 2.08125 2.09551 2.10642 2.07726 2.10061 2.10532 2.07673 2.10037 2.10608 -1.85830 2.05362 0.04591 1.42856 -0.94270 -2.95042 -3.13302 -0.00223 -0.13465 2.99614 -3.08389 0.08054 0.03567 -3.08309 3.07901 -0.05222 -0.04112 3.11083 -3.08631 0.20111 -0.84822 2.43921 1.33613 -1.65963 1.94379 -1.09449 -0.32128 2.92362 -2.45409 0.79081 3.09232 -0.07225 -1.18938 1.92923 1.12309 -2.04148 0.27921 -2.99271 -3.00968 0.00158 3.01044 -0.12394 0.00826 -3.12611 0.20378 -3.03110 -3.04505 0.00325 3.05356 -0.08294 0.00560 -3.13090 1.47474 -0.66142 -2.72209 -1.53741 2.60961 0.54894 -0.00008 -3.14080 3.01795 -0.12278 1.38158 -0.75003 -2.81252 -1.66803 2.48354 0.42106 -0.00417 3.14058 3.05157 -0.08686 -0.93899 1.16894 -3.06321 1.20740 -2.96785 -0.91682 -3.03527 -0.92734 1.12370 -1.04830 3.11926 1.07404 1.11073 -1.00490 -3.05012 3.14014 1.02452 -1.02071 -0.01954 3.13613 3.11486 -0.01266 -0.01357 3.13338 3.12297 -0.01326 -0.01105 3.13053 3.12966 -0.01194 -0.00370 3.13934 3.13468 -0.00546 0.02052 -3.12107 -3.13527 0.00633 0.01235 -3.13069 -3.13464 0.00550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000380 0.000046 0.004949 0.001267 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.949558e-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 R39 R40 R41 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 17 17 18 18 19 19 20 20 21 22 13 16 5 16 29 13 16 32 6 7 13 8 14 9 15 10 17 11 18 12 23 24 12 25 26 27 28 19 30 20 31 21 33 22 34 21 35 22 36 37 38 1.2494 1.2532 1.486 1.385 1.0184 1.3954 1.4323 1.0203 1.5628 1.5598 1.587 1.4293 1.4199 1.4275 1.4252 1.5181 1.418 1.5196 1.4234 1.5561 1.1018 1.1053 1.556 1.1034 1.1056 1.1075 1.1071 1.4107 1.0936 1.4053 1.0963 1.4104 1.097 1.4069 1.0969 1.4106 1.0953 1.4129 1.095 1.0956 1.0954 -DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 16 13 13 16 3 3 3 6 6 7 5 5 8 5 5 9 6 6 10 7 7 11 8 8 8 12 12 23 9 9 9 12 12 25 10 10 10 11 11 27 1 1 4 6 6 19 7 7 20 2 2 3 8 8 21 9 9 22 14 14 21 15 15 22 17 17 19 18 18 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 29 29 16 32 32 6 7 13 7 13 13 8 14 14 9 15 15 10 17 17 11 18 18 12 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 4 5 5 19 30 30 20 31 31 3 4 4 21 33 33 22 34 34 21 35 35 22 36 36 19 37 37 20 38 38 114.9797 122.8727 121.6205 113.7068 124.3368 121.9437 110.9361 107.367 100.0129 122.1856 103.8078 110.2791 123.0313 117.7022 118.7515 127.1563 114.1514 118.4458 123.07 118.6332 117.8903 124.7349 118.306 116.7568 108.9202 111.5978 110.0288 110.6029 109.0829 106.5646 110.5849 111.9912 109.3024 109.3035 108.7244 106.8144 112.3236 109.4346 109.2807 108.6491 109.4877 107.5471 126.7498 127.2081 106.0293 121.7777 119.3171 118.9039 122.4014 119.3042 118.2937 129.0051 125.9252 105.0675 122.2051 118.1877 119.6072 122.6069 117.972 119.4208 119.5963 119.7779 120.6211 119.2396 120.0728 120.6869 119.0263 120.354 120.6197 118.9958 120.3393 120.6648 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 16 16 16 29 29 29 5 5 29 29 16 16 32 32 13 13 32 32 3 3 7 7 13 13 3 3 6 6 13 13 3 3 6 6 7 7 5 5 14 14 5 5 8 8 5 5 15 15 5 5 9 9 6 6 6 17 17 17 6 6 10 10 7 7 7 18 18 18 7 7 11 11 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 6 6 30 30 7 7 31 31 8 8 33 33 9 9 34 34 14 14 35 35 15 15 36 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 5 5 5 5 16 16 16 16 13 13 13 13 16 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 10 10 10 10 10 10 17 17 17 17 11 11 11 11 11 11 18 18 18 18 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 6 7 13 6 7 13 2 4 2 4 1 5 1 5 2 3 2 3 8 14 8 14 8 14 9 15 9 15 9 15 1 4 1 4 1 4 10 17 10 17 19 30 19 30 11 18 11 18 20 31 20 31 12 23 24 12 23 24 21 33 21 33 12 25 26 12 25 26 22 34 22 34 11 27 28 11 27 28 11 27 28 10 27 28 10 27 28 10 27 28 21 35 21 35 22 36 22 36 19 37 19 37 20 38 20 38 17 37 17 37 18 38 18 -106.4719 117.7035 2.6171 81.7423 -54.0823 -169.1687 -179.5849 -0.1122 -7.6859 171.7867 -176.6104 4.6175 2.1076 -176.6644 176.4908 -3.0031 -2.2617 178.2443 -176.8925 11.4532 -48.6922 139.6536 76.5052 -95.149 111.4472 -62.7099 -18.2861 167.5568 -140.5073 45.3356 177.1009 -4.1345 -68.251 110.5136 64.2475 -116.9879 15.9967 -171.4829 -172.432 0.0883 172.5007 -7.075 0.479 -179.0967 11.6267 -173.7212 -174.4376 0.2145 174.9974 -4.6909 0.2919 -179.3964 84.4948 -37.9015 -155.9797 -88.0778 149.5259 31.4477 -0.0112 -179.9451 172.8991 -7.0348 79.1644 -43.0101 -161.1741 -95.5627 142.2628 24.0988 -0.2546 179.9558 174.8246 -4.965 -53.7491 67.0108 -175.4645 69.2453 -169.9947 -52.4701 -173.8608 -53.1009 64.4238 -60.0966 178.692 61.5007 63.6402 -57.5711 -174.7625 179.8945 58.6831 -58.5082 -1.1193 179.6627 178.4581 -0.7599 -0.7625 179.5323 178.9288 -0.7764 -0.6207 179.3716 179.3123 -0.6954 -0.2106 179.8754 179.5761 -0.3379 1.1664 -178.8259 -179.6223 0.3854 0.7066 -179.3797 -179.5901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13247 0.85918 0.97458 0.84116 1.01631 1.28554 1.09641 0.34497 0.40767 0.21677 1.13245 0.85925 0.97297 0.82558 1.06225 1.10863 1.23895 0.37544 0.25495 0.37675 1.15910 0.83112 0.81042 0.76038 1.21540 0.93469 0.97954 0.47900 0.08903 0.19209 1.15907 0.83107 0.83209 0.68893 1.16296 1.00129 1.00309 0.46608 0.10391 0.11798 1.17435 0.81362 0.72015 0.71874 0.90372 0.85268 0.81612 0.18072 -0.02787 -0.02065 1.17435 0.81372 0.74536 0.45889 0.86700 0.88888 0.84019 -0.11015 -0.17616 0.13774 1.17436 0.81380 0.74756 0.42751 0.86957 0.90287 0.81945 -0.11302 -0.27729 0.17127 1.17437 0.81372 0.75364 0.45147 0.91792 0.87394 0.79840 -0.09503 -0.09218 0.07552 1.17437 0.81371 0.75243 0.45519 0.92263 0.88699 0.78282 -0.07897 -0.10979 0.13461 1.17419 0.81411 0.71857 0.72953 0.91376 0.89665 0.89779 0.22217 0.17037 0.14039 1.17419 0.81410 0.71826 0.72671 0.91016 0.89772 0.89561 0.19585 0.17823 0.15418 1.17429 0.81415 0.72881 0.60737 0.91395 0.88516 0.86756 0.18105 0.17292 0.07848 1.17447 0.81383 0.78825 0.25204 0.73986 0.86096 0.90818 0.15319 0.06996 0.11130 1.17435 0.81397 0.74985 0.55849 0.91223 0.90098 0.81587 0.00619 0.23523 0.23664 1.17435 0.81395 0.75233 0.55928 0.92269 0.91771 0.78793 0.00034 0.21723 0.22225 1.17437 0.81432 0.79032 0.09966 0.79477 0.88820 0.86181 0.14663 0.11645 0.18609 1.17435 0.81397 0.75319 0.53718 0.91459 0.89645 0.82082 0.04688 0.22041 0.23087 1.17436 0.81396 0.75365 0.53543 0.91911 0.91490 0.79595 0.03271 0.22007 0.24996 1.17435 0.81409 0.75279 0.52527 0.92455 0.88923 0.82185 0.09002 0.07403 0.19279 1.17434 0.81407 0.75267 0.52843 0.93506 0.91043 0.79311 0.09897 0.05212 0.21499 1.17437 0.81407 0.75588 0.52709 0.93917 0.88602 0.80769 0.13650 0.05559 0.15438 1.17436 0.81407 0.75590 0.52445 0.94556 0.90772 0.78098 0.12755 0.03360 0.19283 0.51594 0.20303 0.51771 0.25457 0.51791 0.23395 0.51833 0.25297 0.51877 0.25685 0.51792 0.25411 0.48784 0.18375 0.51903 0.21774 0.52239 0.23968 0.48218 0.16119 0.52012 0.23558 0.52020 0.23694 0.52026 0.24484 0.52019 0.24342 0.52081 0.24384 0.52072 0.24190 0.0650 -3.1965 0.9484 3.3349 -114.1041 -129.6429 -133.5951 -0.2839 -2.6676 -8.4280 11.6766 -3.8622 -7.8144 -0.2839 -2.6676 -8.4280 5.1231 -64.7896 22.9525 -3.5298 -7.2540 2.6131 -2.9124 5.4947 -55.7209 -17.4719 -3287.7496 -3128.9211 -809.1167 12.6284 -68.8982 -30.9417 -244.7372 7.1310 17.5159 -1028.9246 -787.9952 -588.1594 1.4402 24.0971 -5.1182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:21,22,19,20,12,17,18,10,11,14,15,8,9,6,7,13,16,5,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:38O1O1NNCC3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8;s9;s10s11;s1s4s5;s6;s7;s2s3s4;s8;s9;s14;s15;s17s19;s18s20;s10;s10;s11;s11;s12;s12;s3;s14;s15;s4;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.709437 0.000000 3.578373 2.381904 0.000000 2.365302 2.393397 2.236263 0.000000 2.545120 3.637725 1.485954 2.385074 0.000000 3.090018 4.544932 2.511969 3.320947 1.562795 0.000000 3.190323 4.567916 2.454515 3.469138 1.559782 2.733516 0.000000 3.296067 5.896902 3.864769 4.343973 2.630644 1.429275 3.340112 0.000000 4.293135 5.816335 3.563294 4.851131 2.675914 3.282921 1.427533 3.511522 0.000000 3.320398 6.699807 4.574523 4.929523 3.130444 2.591412 3.164651 1.518103 3.040326 0.000000 4.887004 6.598694 4.220640 5.612232 3.245281 3.098210 2.611301 2.942105 1.519565 2.584969 0.000000 4.630091 7.388013 5.066118 5.951039 3.777351 3.334327 3.339172 2.501642 2.528396 1.556140 1.555982 0.000000 1.249449 3.563160 2.355104 1.395415 1.586959 2.478829 2.582095 3.217276 3.867460 3.587123 4.542871 4.675671 0.000000 4.091495 4.350277 2.769506 3.686890 2.553714 1.419871 3.895846 2.451771 4.449976 3.867164 4.134442 4.508326 3.327381 0.000000 3.445134 4.469559 2.949741 3.484349 2.506629 3.956317 1.425199 4.613054 2.450966 4.304774 3.883148 4.548715 2.904711 5.029154 0.000000 3.568676 1.253223 1.384953 1.432290 2.421634 3.414468 3.458781 4.721008 4.750861 5.458951 5.509906 6.194966 2.367650 3.478490 3.530680 0.000000 4.392069 6.817852 4.950657 5.374946 3.905968 2.448676 4.729156 1.418014 4.778254 2.515825 3.905145 3.290680 4.389739 2.791762 6.022758 5.731171 0.000000 5.287452 6.723282 4.655835 5.876495 3.934741 4.699274 2.447610 4.854889 1.423366 4.127708 2.506499 3.380282 4.958455 5.855365 2.781331 5.754045 6.098105 0.000000 5.029811 5.559838 4.174302 4.881460 3.871808 2.473005 5.142861 2.850802 5.505591 4.360655 4.867511 4.988006 4.488709 1.410694 6.351557 4.784212 2.430974 6.917561 0.000000 4.637528 5.620925 4.225242 4.829004 3.838003 5.195456 2.480431 5.700493 2.859035 5.130439 4.371449 5.071890 4.266499 6.307521 1.405313 4.817416 7.108017 2.429538 7.603408 0.000000 5.154216 6.695485 5.095417 5.615592 4.408408 2.855259 5.489943 2.476255 5.650905 3.833546 4.781155 4.490147 4.927784 2.438301 6.778261 5.776791 1.410419 7.030959 1.410569 7.957200 0.000000 5.452287 6.662478 4.943534 5.891556 4.406623 5.503192 2.859324 5.805512 2.482661 5.061391 3.828913 4.589346 5.141556 6.661066 2.431200 5.804187 7.144426 1.406911 7.851977 1.412851 8.070668 0.000000 2.565504 6.265310 4.263490 4.352557 2.782539 2.803007 2.611279 2.179408 2.789694 1.101756 2.916979 2.200466 2.963070 4.196072 3.496623 5.014099 3.394942 3.756968 4.941244 4.314047 4.623280 4.429764 0.000000 3.764686 7.583218 5.567258 5.653212 4.115690 3.456742 4.206159 2.162330 4.067054 1.105291 3.527785 2.183550 4.302460 4.604419 5.239870 6.341280 2.642343 5.023287 4.850662 6.008188 4.046185 5.919575 1.769149 0.000000 4.947444 6.135127 3.780015 5.355657 2.998724 2.518611 2.865103 2.606019 2.186815 2.852117 1.103363 2.184845 4.428156 3.272773 4.246583 5.105422 3.403611 3.367753 3.944234 4.962663 4.011050 4.608928 3.340914 3.813914 0.000000 5.962286 7.438634 5.083787 6.631645 4.262461 4.132214 3.473285 3.951796 2.154557 3.527472 1.105602 2.178972 5.607802 5.035059 4.597348 6.418031 4.743976 2.581231 5.675163 4.818031 5.558414 3.984269 3.896124 4.342710 1.773561 0.000000 5.456107 8.111673 5.787030 6.744800 4.569335 3.801162 4.325915 2.796932 3.476269 2.189734 2.179372 1.107480 5.502490 4.747155 5.601542 6.943866 3.096903 4.297254 4.927994 6.139955 4.222643 5.584767 3.102014 2.469331 2.487677 2.487106 0.000000 5.028432 8.070608 5.783778 6.544398 4.468767 4.284368 3.720152 3.460236 2.783078 2.187422 2.189965 1.107053 5.225484 5.539472 4.692461 6.869260 4.267839 3.186840 6.071380 4.944540 5.536210 4.297941 2.485110 2.540253 3.095527 2.498652 1.786436 0.000000 4.537217 2.712557 1.018404 3.207612 2.210875 3.041157 2.779452 4.385725 3.599022 5.090501 4.202798 5.303422 3.340248 3.124154 3.290745 2.105755 5.409079 4.580569 4.467765 4.363950 5.464882 4.917506 4.878725 6.140852 3.688531 4.897153 5.963822 6.028588 0.000000 4.470253 3.518221 2.317240 3.440120 2.719814 2.175438 4.088202 3.442860 4.796601 4.758256 4.711939 5.329780 3.480613 1.093581 5.035010 2.869061 3.885223 6.130933 2.162704 6.323452 3.422953 6.797362 4.929362 5.573166 3.838336 5.558041 5.653801 6.321170 2.538694 0.000000 3.147134 3.781783 2.807470 2.764359 2.643334 4.183501 2.182312 4.980099 3.444999 4.850906 4.783411 5.359864 2.533855 5.113197 1.096287 2.936387 6.355166 3.877483 6.467588 2.153425 7.004034 3.416140 3.983314 5.725570 5.001876 5.582006 6.393924 5.573956 3.331398 4.989509 0.000000 2.723329 2.711771 3.208055 1.020303 3.377253 4.203507 4.399087 5.118129 5.796077 5.676471 6.577472 6.810894 2.143443 4.476246 4.246067 2.153799 6.055294 6.765427 5.545498 5.513462 6.253601 6.671711 5.052436 6.284348 6.342104 7.610975 7.601118 7.362785 4.139681 4.210208 3.380582 0.000000 4.951005 7.845234 5.945901 6.255453 4.786704 3.435803 5.421062 2.164198 5.311762 2.676405 4.328396 3.363022 5.168679 3.888740 6.691012 6.725343 1.097002 6.518912 3.425833 7.674737 2.172906 7.603731 3.653270 2.371067 4.019188 5.058535 2.954480 4.184519 6.414512 4.982212 7.083108 6.887195 0.000000 6.206579 7.705983 5.569615 6.898461 4.830351 5.368639 3.433686 5.354305 2.166503 4.544854 2.652394 3.461939 5.931022 6.482570 3.878206 6.743744 6.459453 1.096889 7.415414 3.423635 7.414652 2.167646 4.367783 5.343746 3.593768 2.276070 4.192319 3.114264 5.405121 6.827270 4.974369 7.806158 6.765468 0.000000 5.924803 5.793779 4.750953 5.471121 4.724566 3.458134 6.044620 3.946011 6.438148 5.455222 5.808952 6.029407 5.305176 2.173598 7.199953 5.224183 3.430993 7.835087 1.095311 8.466950 2.182508 8.749817 6.022291 5.927094 4.816820 6.546330 5.912723 7.123312 4.941167 2.483283 7.247874 6.057849 4.340878 8.325875 0.000000 5.182588 5.908451 4.904511 5.234303 4.675720 6.117363 3.465886 6.666503 3.953927 6.092322 5.465894 6.118707 4.861334 7.185594 2.171675 5.257053 8.082915 3.429368 8.515854 1.095011 8.917206 2.185016 5.197014 6.915837 6.044837 5.890509 7.198867 5.931222 5.062692 7.118940 2.473752 5.770785 8.652272 4.338242 9.350291 0.000000 6.111020 7.647142 6.153509 6.611275 5.502660 3.950734 6.569460 3.463966 6.661783 4.693367 5.681952 5.284483 5.960725 3.436537 7.866292 6.786249 2.179731 8.016005 2.182697 9.031221 1.095557 9.100818 5.551492 4.723325 4.917903 6.368053 4.840385 6.296117 6.493562 4.333074 8.091248 7.184897 2.506065 8.327459 2.526491 9.998411 0.000000 6.450475 7.602772 5.986496 6.913984 5.501050 6.582258 3.954623 6.828375 3.469323 5.990406 4.681251 5.395511 6.195958 7.735864 3.430287 6.811543 8.141697 2.176274 8.910870 2.185096 9.098895 1.095388 5.371239 6.780559 5.520558 4.642874 6.339523 4.950184 5.900165 7.861629 4.326247 7.654162 8.541259 2.499053 9.805451 2.530356 10.111773 0.000000 0.3744014 0.3156671 0.2094190 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= 249 249 249 249 249 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 12419 LenP2D= 40737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.83D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 249 249 249 249 249 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -953.795645229279 -953.589997212230 0.205648017049 -954.112573256630 -0.522576044400 -954.223023599421 -0.110450342791 -954.242649254205 -0.019625654784 -954.248957825346 -0.006308571141 -954.249417238761 -0.000459413415 -954.249465426905 -0.000048188144 -954.249469971817 -0.000004544911 -954.249557407117 -0.000087435300 -954.249557530551 -0.000000123435 -954.249558014927 -0.000000484376 -954.249558259192 -0.000000244264 -954.249558291198 -0.000000032006 -954.249558294974 -0.000000003777 -954.249558295140 -0.000000000166 -954.249558295231 -0.000000000091 -954.249558295217 0.000000000014 -954.249558295 18 9.506228982906e+02 -5.837958455626e+03 2.125422979254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.55883818e-02 -1.25760649e+00 3.73146120e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002597273 -0.014318106 -0.038298257 0.002129498 0.044864585 0.022622446 -0.004520041 0.004175873 0.002191096 -0.001827389 -0.002347219 -0.018868065 0.002906880 0.008959812 0.010991219 -0.006911296 -0.001464710 0.004598764 0.006869048 -0.002463185 -0.008122770 0.002025988 -0.008837522 -0.008704070 -0.000747530 -0.010920887 0.006176847 -0.001183419 0.003375364 -0.006932237 0.002475312 0.000340072 0.006543400 -0.002200664 -0.004772225 0.000471741 0.002260206 -0.011290970 -0.000440905 0.006435525 0.009412825 0.002296094 -0.006461964 0.007493690 -0.001712459 0.002557768 -0.025661999 0.028161577 0.006126812 -0.002167424 -0.001654949 -0.003378136 -0.001590107 0.001143177 -0.000535306 0.012370729 0.007674900 -0.001202855 0.017916565 -0.006635438 -0.013513284 -0.010653473 -0.002296760 0.011397391 -0.014769841 0.004130625 0.006924423 0.003821787 0.000222625 -0.003739572 -0.003475866 -0.002470674 -0.009874910 0.002755155 -0.001637627 0.004637952 -0.003714654 0.001744209 -0.005846991 -0.003872881 0.001259559 0.006337691 -0.003004723 -0.001168846 0.001601846 0.002714231 0.001497641 0.006053540 0.004200151 0.001772784 -0.004411042 0.005325810 -0.002435263 -0.001036906 0.004003871 -0.002287999 0.002349610 -0.004502837 -0.004438366 -0.003255303 -0.004735335 0.003229396 -0.003499688 0.004087120 0.003649376 0.003987527 0.004478054 -0.002539258 -0.006817534 -0.002615278 -0.000317312 0.006484084 -0.003116455 0.000583777 0.044864585 0.009065194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -954.264795812346 -954.264830428320 -0.000034615974 -954.264828900843 0.000001527477 -954.264831019646 -0.000002118803 -954.264831060215 -0.000000040569 -954.264831089297 -0.000000029082 -954.264831092477 -0.000000003180 -954.264831092655 -0.000000000179 -954.264831092693 -0.000000000038 -954.264831092680 0.000000000013 -954.264831093 10 9.495463411219e+02 -5.813308303572e+03 2.113755523129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 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 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 V -18.767468 -18.755802 -14.058806 -14.043655 -10.049438 -10.032561 -9.993177 -9.934044 -9.930399 -9.927115 -9.921035 -9.914986 -9.914898 -9.913274 -9.911747 -9.911699 -9.910610 -9.910225 -9.908086 -9.903683 -9.903067 -9.895357 -0.996596 -0.971472 -0.908349 -0.842832 -0.795160 -0.786098 -0.736432 -0.724025 -0.701395 -0.687781 -0.667590 -0.644981 -0.620497 -0.607731 -0.585157 -0.563165 -0.548880 -0.545687 -0.541398 -0.504990 -0.482046 -0.475952 -0.467272 -0.453291 -0.432515 -0.429849 -0.423077 -0.417203 -0.414533 -0.393436 -0.388651 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15.954089 15.955351 15.954271 15.956202 15.957931 15.955920 2.233402 2.628659 2.264873 2.027431 1.531995 1.487164 1.414334 1.684260 1.561776 1.602116 1.603641 1.723489 1.499874 1.583848 1.766015 1.439121 1.498019 1.369404 1.488430 1.446811 1.530249 1.133261 1.589605 1.220797 1.285152 1.232230 1.239072 1.379289 1.349242 1.414947 1.506828 2.019230 1.391369 1.489464 1.925271 1.333663 1.446512 1.580404 1.115317 1.160998 1.295854 1.262703 1.334112 1.443602 1.210125 1.363416 1.350989 2.133884 2.112125 1.653694 1.638904 1.248134 1.853669 1.481276 1.675036 2.029921 1.489299 1.456594 1.403641 1.725011 2.335726 1.525911 1.494225 1.639546 1.443433 1.556854 1.291233 1.331845 1.378180 1.210495 1.468630 1.279913 1.212745 1.241264 1.307064 1.345686 1.312896 1.121394 1.371531 1.848080 1.360474 1.858993 1.358090 1.401698 1.418702 1.637735 1.643513 1.587034 1.599165 1.723956 1.401362 1.322045 1.417392 1.236935 1.412043 1.308208 1.353787 1.656135 1.240916 1.387899 1.560413 1.498036 1.488853 1.465342 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57.407247 57.404374 57.414050 57.398540 57.396666 57.394668 57.392067 57.397816 57.402345 57.397211 57.388569 57.387967 80.073233 80.075354 105.846180 105.841482 9.495463411219D+02 PT3827.100S Fri Jun 9 03:31:04 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.175053 -0.207202 -0.450784 -0.366484 -0.131569 0.360173 0.463923 0.328221 0.266000 -0.677513 -0.665020 -0.423735 0.127946 -0.403784 -0.368051 0.127365 -0.408725 -0.410091 -0.258953 -0.274198 -0.250761 -0.257028 0.281023 0.227722 0.248140 0.228700 0.224386 0.227968 0.328408 0.263227 0.237928 0.356632 0.244296 0.242858 0.234905 0.236391 0.235353 0.237387 0.00000 -10.03256 -9.99318 -9.93404 -9.93040 -9.92712 -9.92104 -9.91499 -9.91490 -9.91327 -9.91175 -9.91170 -9.91061 -9.91022 -9.90809 -9.90368 -9.90307 -9.89536 -0.99660 -0.97147 -0.90835 -0.84283 -0.79516 -0.78610 -0.73643 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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 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1.17438 0.81400 0.75237 0.55267 0.90911 0.88037 0.82586 0.04091 0.21846 0.22473 1.17439 0.81398 0.75319 0.55140 0.91418 0.90801 0.79213 0.02597 0.21207 0.25111 1.17440 0.81412 0.75228 0.54616 0.91615 0.86968 0.82507 0.08816 0.08770 0.18498 1.17439 0.81410 0.75185 0.55314 0.93113 0.89739 0.78562 0.09947 0.05782 0.21521 1.17442 0.81412 0.75495 0.54485 0.92997 0.86452 0.81065 0.13675 0.07652 0.14590 1.17441 0.81411 0.75518 0.54332 0.93845 0.89225 0.77498 0.12469 0.04218 0.19713 0.51213 0.20421 0.51397 0.26228 0.51323 0.23714 0.51499 0.26360 0.51461 0.26673 0.51388 0.26493 0.48635 0.18105 0.51505 0.21989 0.51824 0.23840 0.48162 0.17011 0.51628 0.24607 0.51651 0.24725 0.51583 0.25429 0.51573 0.25190 0.51578 0.25516 0.51565 0.25253 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.191908 -0.220797 -0.428592 -0.405805 -0.137231 0.318414 0.413382 0.337070 0.273741 -0.657869 -0.648156 -0.406817 0.156260 -0.379785 -0.338182 0.149126 -0.392866 -0.396427 -0.258689 -0.280124 -0.252645 -0.256710 0.283661 0.223747 0.249631 0.221412 0.218665 0.221191 0.332601 0.265057 0.243358 0.348266 0.237648 0.236243 0.229883 0.232370 0.229061 0.231816 0.00000 1.16870754e-01 -1.28840026e+00 4.94244538e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2971 -3.2748 1.2562 3.5200 -114.2124 -132.0060 -133.2865 -0.0620 -1.5639 -7.2441 12.2892 -5.5044 -6.7848 -0.0620 -1.5639 -7.2441 8.5766 -74.4908 23.9445 -2.8026 -7.1081 4.8570 -3.6764 10.8539 -50.8806 -16.7261 -3277.0096 -3221.3779 -861.9862 20.2051 -65.7037 -35.1085 -221.2250 3.1492 26.2761 -1037.2859 -789.1462 -582.1085 2.7724 32.6113 -6.1488 0 -954.2648311 5.022E-9 9.222E-5 9.136749,-4.0923803,-5.0443687,-0.046069,-1.1627342,-5.3857839 C01 [X(C18H16N2O2)] 0.1168708 -1.2884003 0.4942445 @ -0.000079235 -0.000000330 -0.000195345 0.000072935 0.000340983 0.000163251 0.000072594 0.000007049 0.000018706 0.000019649 0.000235317 0.000177299 -0.000223739 0.000014310 0.000080145 -0.000007495 -0.000081874 -0.000034547 0.000179276 0.000083025 -0.000220184 -0.000105957 -0.000006075 -0.000019839 0.000132700 -0.000095328 0.000040503 0.000086480 -0.000052638 -0.000064957 -0.000039870 -0.000097792 0.000079205 0.000003940 0.000049939 0.000019368 0.000224042 -0.000255384 0.000124817 -0.000107068 0.000089234 0.000075002 -0.000096203 0.000041661 0.000046124 -0.000175232 -0.000340871 -0.000187471 0.000036901 0.000087505 0.000072577 -0.000067885 0.000070757 -0.000056717 0.000064206 0.000004768 0.000034267 -0.000039954 0.000021957 -0.000012424 -0.000080705 -0.000072630 -0.000041376 0.000073740 -0.000053755 0.000023031 0.000032679 0.000058632 0.000020036 -0.000037636 0.000006590 0.000006012 -0.000040238 0.000014793 -0.000056363 0.000054804 0.000004915 0.000024582 -0.000041321 -0.000049921 -0.000000446 0.000040637 -0.000032861 -0.000010668 0.000034968 0.000042679 0.000022360 0.000054066 -0.000025160 -0.000018053 -0.000016154 0.000009920 -0.000016932 -0.000023202 0.000008880 -0.000079866 0.000032024 -0.000033556 -0.000041674 -0.000034271 -0.000030597 0.000036356 -0.000022164 0.000026205 0.000009604 0.000017081 0.000033509 -0.000013995 -0.000018034 -0.000019494 0.000004054 0.000023640 -0.000004361 -0.000006443 276.2047999999998 AuxInfo=1/0/N:21,22,19,20,12,17,18,10,11,14,15,8,9,6,7,13,16,5,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:38O1O1NNCC3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8;s9;s10s11;s1s4s5;s6;s7;s2s3s4;s8;s9;s14;s15;s17s19;s18s20;s10;s10;s11;s11;s12;s12;s3;s14;s15;s4;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000070581 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:21,22,19,20,12,17,18,10,11,14,15,8,9,6,7,13,16,5,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:38O1O1NNCC3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8;s9;s10s11;s1s4s5;s6;s7;s2s3s4;s8;s9;s14;s15;s17s19;s18s20;s10;s10;s11;s11;s12;s12;s3;s14;s15;s4;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11980.inp" -scrdir="/scratch/" chk=000070581-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 000070581 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000342 0.000093 0.008223 0.002536 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.473029e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1795.7416150051 252 592 252 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:21,22,19,20,12,17,18,10,11,14,15,8,9,6,7,13,16,5,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:38O1O1NNCC3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8;s9;s10s11;s1s4s5;s6;s7;s2s3s4;s8;s9;s14;s15;s17s19;s18s20;s10;s10;s11;s11;s12;s12;s3;s14;s15;s4;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.709438 0.000000 3.578373 2.381905 0.000000 2.365302 2.393398 2.236263 0.000000 2.545120 3.637726 1.485954 2.385074 0.000000 3.090018 4.544933 2.511969 3.320947 1.562795 0.000000 3.190323 4.567917 2.454515 3.469138 1.559783 2.733517 0.000000 3.296067 5.896902 3.864768 4.343972 2.630644 1.429275 3.340112 0.000000 4.293135 5.816335 3.563293 4.851131 2.675913 3.282921 1.427532 3.511522 0.000000 3.320397 6.699807 4.574523 4.929523 3.130444 2.591412 3.164650 1.518104 3.040326 0.000000 4.887003 6.598694 4.220639 5.612231 3.245280 3.098210 2.611300 2.942104 1.519565 2.584969 0.000000 4.630090 7.388013 5.066118 5.951038 3.777350 3.334327 3.339171 2.501642 2.528397 1.556140 1.555982 0.000000 1.249449 3.563160 2.355105 1.395415 1.586959 2.478828 2.582096 3.217275 3.867460 3.587122 4.542871 4.675671 0.000000 4.091494 4.350276 2.769505 3.686889 2.553714 1.419872 3.895846 2.451771 4.449976 3.867165 4.134442 4.508325 3.327380 0.000000 3.445135 4.469559 2.949741 3.484348 2.506630 3.956317 1.425199 4.613054 2.450966 4.304775 3.883148 4.548716 2.904711 5.029154 0.000000 3.568677 1.253223 1.384952 1.432290 2.421634 3.414468 3.458781 4.721008 4.750860 5.458951 5.509906 6.194966 2.367650 3.478490 3.530679 0.000000 4.392068 6.817852 4.950657 5.374946 3.905967 2.448675 4.729156 1.418014 4.778254 2.515825 3.905144 3.290679 4.389738 2.791763 6.022758 5.731171 0.000000 5.287452 6.723283 4.655835 5.876494 3.934741 4.699274 2.447610 4.854889 1.423365 4.127708 2.506499 3.380282 4.958455 5.855365 2.781331 5.754044 6.098105 0.000000 5.029811 5.559838 4.174301 4.881460 3.871807 2.473005 5.142861 2.850802 5.505592 4.360656 4.867511 4.988005 4.488708 1.410695 6.351557 4.784212 2.430974 6.917561 0.000000 4.637529 5.620925 4.225242 4.829004 3.838003 5.195457 2.480431 5.700493 2.859035 5.130439 4.371449 5.071890 4.266500 6.307521 1.405313 4.817416 7.108017 2.429537 7.603409 0.000000 5.154215 6.695485 5.095417 5.615591 4.408408 2.855259 5.489943 2.476255 5.650905 3.833546 4.781155 4.490146 4.927783 2.438302 6.778261 5.776792 1.410419 7.030959 1.410569 7.957200 0.000000 5.452288 6.662479 4.943534 5.891556 4.406623 5.503193 2.859324 5.805512 2.482660 5.061391 3.828913 4.589347 5.141557 6.661066 2.431200 5.804187 7.144425 1.406910 7.851978 1.412851 8.070669 0.000000 2.565504 6.265310 4.263490 4.352556 2.782539 2.803007 2.611278 2.179408 2.789694 1.101755 2.916979 2.200466 2.963069 4.196072 3.496623 5.014098 3.394941 3.756968 4.941244 4.314047 4.623280 4.429764 0.000000 3.764686 7.583218 5.567258 5.653212 4.115690 3.456742 4.206158 2.162330 4.067054 1.105291 3.527785 2.183550 4.302459 4.604419 5.239870 6.341280 2.642342 5.023287 4.850662 6.008188 4.046185 5.919574 1.769149 0.000000 4.947444 6.135127 3.780014 5.355657 2.998723 2.518611 2.865103 2.606019 2.186815 2.852118 1.103362 2.184844 4.428156 3.272773 4.246582 5.105421 3.403611 3.367753 3.944234 4.962662 4.011051 4.608928 3.340914 3.813914 0.000000 5.962285 7.438634 5.083787 6.631645 4.262460 4.132214 3.473285 3.951795 2.154557 3.527471 1.105602 2.178972 5.607802 5.035059 4.597348 6.418030 4.743975 2.581232 5.675163 4.818031 5.558413 3.984269 3.896124 4.342709 1.773561 0.000000 5.456106 8.111673 5.787030 6.744799 4.569335 3.801161 4.325915 2.796932 3.476270 2.189734 2.179372 1.107480 5.502489 4.747155 5.601543 6.943866 3.096902 4.297254 4.927994 6.139955 4.222643 5.584767 3.102014 2.469330 2.487678 2.487105 0.000000 5.028432 8.070609 5.783778 6.544397 4.468767 4.284368 3.720152 3.460237 2.783079 2.187422 2.189965 1.107053 5.225484 5.539472 4.692462 6.869260 4.267839 3.186840 6.071380 4.944539 5.536210 4.297940 2.485110 2.540253 3.095527 2.498651 1.786436 0.000000 4.537217 2.712557 1.018404 3.207612 2.210876 3.041157 2.779452 4.385725 3.599022 5.090501 4.202798 5.303421 3.340248 3.124153 3.290745 2.105755 5.409079 4.580568 4.467765 4.363951 5.464882 4.917507 4.878725 6.140852 3.688530 4.897153 5.963822 6.028588 0.000000 4.470253 3.518221 2.317240 3.440120 2.719814 2.175439 4.088203 3.442860 4.796601 4.758257 4.711939 5.329780 3.480613 1.093581 5.035010 2.869060 3.885224 6.130933 2.162705 6.323452 3.422954 6.797362 4.929362 5.573167 3.838336 5.558042 5.653801 6.321171 2.538693 0.000000 3.147135 3.781783 2.807470 2.764359 2.643335 4.183502 2.182313 4.980099 3.444999 4.850906 4.783411 5.359864 2.533856 5.113197 1.096287 2.936387 6.355166 3.877483 6.467588 2.153425 7.004034 3.416140 3.983314 5.725570 5.001876 5.582007 6.393925 5.573956 3.331399 4.989509 0.000000 2.723330 2.711771 3.208056 1.020304 3.377254 4.203508 4.399088 5.118129 5.796077 5.676471 6.577472 6.810894 2.143444 4.476246 4.246067 2.153800 6.055294 6.765427 5.545499 5.513462 6.253601 6.671711 5.052437 6.284348 6.342104 7.610975 7.601119 7.362786 4.139682 4.210209 3.380582 0.000000 4.951005 7.845234 5.945901 6.255453 4.786703 3.435802 5.421062 2.164198 5.311762 2.676405 4.328396 3.363021 5.168678 3.888740 6.691012 6.725343 1.097001 6.518912 3.425833 7.674737 2.172905 7.603731 3.653270 2.371067 4.019188 5.058535 2.954479 4.184520 6.414511 4.982212 7.083108 6.887195 0.000000 6.206579 7.705984 5.569616 6.898461 4.830352 5.368639 3.433686 5.354305 2.166503 4.544854 2.652394 3.461939 5.931022 6.482570 3.878207 6.743744 6.459452 1.096890 7.415414 3.423635 7.414652 2.167646 4.367783 5.343746 3.593768 2.276070 4.192319 3.114264 5.405122 6.827270 4.974370 7.806159 6.765468 0.000000 5.924802 5.793779 4.750952 5.471121 4.724565 3.458134 6.044620 3.946011 6.438149 5.455222 5.808952 6.029406 5.305176 2.173598 7.199953 5.224183 3.430994 7.835087 1.095311 8.466950 2.182508 8.749817 6.022290 5.927093 4.816820 6.546330 5.912722 7.123312 4.941167 2.483284 7.247874 6.057850 4.340877 8.325875 0.000000 5.182589 5.908451 4.904511 5.234303 4.675720 6.117364 3.465886 6.666503 3.953927 6.092322 5.465894 6.118707 4.861335 7.185594 2.171675 5.257053 8.082914 3.429368 8.515854 1.095010 8.917206 2.185016 5.197014 6.915837 6.044837 5.890509 7.198867 5.931222 5.062693 7.118940 2.473752 5.770785 8.652272 4.338242 9.350291 0.000000 6.111019 7.647142 6.153508 6.611274 5.502659 3.950733 6.569460 3.463966 6.661784 4.693367 5.681952 5.284483 5.960724 3.436538 7.866292 6.786249 2.179731 8.016006 2.182697 9.031221 1.095557 9.100818 5.551492 4.723325 4.917904 6.368053 4.840385 6.296117 6.493562 4.333074 8.091248 7.184898 2.506064 8.327459 2.526490 9.998411 0.000000 6.450476 7.602773 5.986496 6.913984 5.501051 6.582259 3.954623 6.828375 3.469323 5.990406 4.681251 5.395511 6.195959 7.735864 3.430287 6.811543 8.141697 2.176274 8.910870 2.185096 9.098895 1.095388 5.371239 6.780559 5.520558 4.642875 6.339523 4.950184 5.900166 7.861630 4.326248 7.654163 8.541259 2.499054 9.805451 2.530356 10.111774 0.000000 C18H16N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:21,22,19,20,12,17,18,10,11,14,15,8,9,6,7,13,16,5,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:38O1O1NNCC3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8;s9;s10s11;s1s4s5;s6;s7;s2s3s4;s8;s9;s14;s15;s17s19;s18s20;s10;s10;s11;s11;s12;s12;s3;s14;s15;s4;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3744015 0.3156671 0.2094190 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= 13530 NPrTT= 69888 LenC2= 12419 LenP2D= 40737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.83D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 249 249 249 249 249 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -953.829062881358 -953.532676732196 0.296386149162 -954.109386797986 -0.576710065790 -954.249077214759 -0.139690416773 -954.258103049544 -0.009025834785 -954.264187352710 -0.006084303165 -954.264691570412 -0.000504217702 -954.264742491376 -0.000050920964 -954.264746971478 -0.000004480102 -954.264826535986 -0.000079564508 -954.264826024785 0.000000511201 -954.264827098007 -0.000001073222 -954.264827348819 -0.000000250812 -954.264827441720 -0.000000092901 -954.264827447385 -0.000000005665 -954.264827447506 -0.000000000121 -954.264827447547 -0.000000000042 -954.264827447547 0.000000000000 -954.264827448 18 9.495463646303e+02 -5.813308319639e+03 2.113755512556e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227677. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 4.18D+02 6.56D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.17D+02 1.70D+00. 114 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 5.95D-01 9.09D-02. 114 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 3.75D-04 2.05D-03. 92 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 8.06D-08 2.69D-05. 18 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 7.72D-12 2.11D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 2.30D-15 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 569 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.028 -3.110 222.464 -8.967 -8.302 143.698 417.098 -10.535 441.374 -28.164 -37.149 293.314 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4503.300S Fri Jun 9 03:50:23 2017 -18.76747 -18.75580 -14.05881 -14.04366 -10.04944 -10.03256 -9.99318 -9.93404 -9.93040 -9.92711 -9.92103 -9.91499 -9.91490 -9.91327 -9.91175 -9.91170 -9.91061 -9.91022 -9.90809 -9.90368 -9.90307 -9.89536 -0.99660 -0.97147 -0.90835 -0.84283 -0.79516 -0.78610 -0.73643 -0.72402 -0.70139 -0.68778 -0.66759 -0.64498 -0.62050 -0.60773 -0.58516 -0.56316 -0.54888 -0.54569 -0.54140 -0.50499 -0.48205 -0.47595 -0.46727 -0.45329 -0.43252 -0.42985 -0.42308 -0.41720 -0.41453 -0.39344 -0.38865 -0.38525 -0.38357 -0.37596 -0.37141 -0.36840 -0.36677 -0.35700 -0.33232 -0.32956 -0.32456 -0.31907 -0.31175 -0.31097 -0.30430 -0.29307 -0.28459 -0.25785 -0.25339 -0.24748 -0.23243 -0.22897 -0.22566 -0.22333 -0.21480 -0.07243 -0.05579 -0.04533 -0.04312 -0.04035 0.00453 0.04396 0.06453 0.07137 0.08386 0.08927 0.09626 0.09982 0.10562 0.10950 0.11231 0.12078 0.12453 0.12835 0.13044 0.13514 0.13947 0.14351 0.14680 0.15472 0.16564 0.17450 0.17970 0.18289 0.19059 0.19604 0.19962 0.20695 0.21115 0.21494 0.22430 0.22742 0.24527 0.25264 0.25390 0.25698 0.25953 0.26935 0.27253 0.28044 0.28489 0.29130 0.29291 0.31039 0.31535 0.32047 0.32725 0.33587 0.33932 0.34594 0.35452 0.35681 0.36160 0.36303 0.36576 0.37212 0.37456 0.37606 0.38234 0.38834 0.39448 0.39574 0.40371 0.40769 0.42271 0.43193 0.43534 0.45196 0.45727 0.45873 0.46840 0.47817 0.48452 0.49330 0.49819 0.50647 0.50984 0.51243 0.52454 0.53856 0.55808 0.55825 0.56544 0.57899 0.58172 0.59123 0.60739 0.61151 0.62046 0.62642 0.63209 0.63962 0.66053 0.67350 0.68556 0.69817 0.71412 0.73423 0.75354 0.76339 0.78518 0.78586 0.80029 0.80806 0.82285 0.82866 0.84304 0.86549 0.87982 0.89147 0.90220 0.90868 0.91398 0.92858 0.94870 0.95597 0.97076 0.97826 0.99718 1.01051 1.01971 1.03354 1.05217 1.06446 1.09193 1.11170 1.12338 1.14035 1.15103 1.15940 1.17534 1.19288 1.21072 1.22594 1.24292 1.26082 1.29322 1.29921 1.34127 1.37450 1.39513 1.44151 1.46674 1.49593 1.51727 1.54986 1.64426 1.74688 22.29586 22.39467 22.39836 22.48445 22.54421 22.57346 22.57498 22.58269 22.60442 22.65499 22.66705 22.68240 22.68463 22.70717 22.72177 22.74777 22.78959 22.79366 31.46268 31.51865 41.52647 41.55561 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.191907 -0.220796 -0.428589 -0.405804 -0.137244 0.318415 0.413411 0.337077 0.273730 -0.657869 -0.648156 -0.406827 0.156260 -0.379781 -0.338191 0.149119 -0.392872 -0.396421 -0.258688 -0.280123 -0.252645 -0.256710 0.283658 0.223749 0.249628 0.221412 0.218668 0.221192 0.332601 0.265057 0.243357 0.348266 0.237650 0.236242 0.229883 0.232369 0.229061 0.231815 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 O O N N C C C C C C C C C C C C C C C C C C -0.191907 -0.220796 -0.095988 -0.057537 -0.137244 0.318415 0.413411 0.337077 0.273730 -0.150461 -0.177115 0.033034 0.156260 -0.114724 -0.094833 0.149119 -0.155222 -0.160179 -0.028805 -0.047754 -0.023585 -0.024895 0.00000 -1.10879476e-01 -1.29015009e+00 -4.91034925e-01 2.41027557e+02 -3.11012255e+00 2.22463788e+02 -8.96688879e+00 -8.30245939e+00 1.43697643e+02 -6.6890 -4.4550 0.0004 0.0007 0.0008 7.3478 37.4687 58.1103 85.8618 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.4286 58.1069 85.8597 96.4650 102.3796 138.5263 150.7711 164.1080 225.3788 233.2627 258.2410 265.4813 296.9609 330.7060 350.1646 368.8026 411.8481 434.6061 457.6555 476.8959 487.1439 512.1471 523.5959 534.0045 558.3771 598.7301 601.7036 604.6798 622.2376 645.2732 657.4251 681.6363 710.7674 721.0791 749.0130 756.3591 765.1393 769.3213 776.7506 797.5350 830.0737 864.6159 877.0289 888.3278 910.3127 928.1240 955.6673 965.1493 976.3157 981.8584 991.8442 994.9162 999.3830 1048.2972 1053.7839 1055.5847 1064.0910 1088.3978 1118.1500 1135.7853 1152.7016 1157.3139 1177.0487 1180.7360 1183.0682 1193.3599 1215.4579 1219.0209 1244.2913 1285.5016 1293.6904 1300.2781 1309.6722 1315.7069 1328.6254 1341.8749 1348.8498 1372.2790 1375.9194 1430.0093 1433.6456 1456.0237 1475.3066 1486.8414 1487.6685 1496.9268 1581.4920 1585.8206 1605.5627 1610.7961 1680.4742 1719.6456 2980.7699 3008.7450 3016.8878 3040.4255 3067.8145 3082.5269 3117.8139 3118.6655 3125.6141 3135.4766 3143.4882 3153.5006 3164.6490 3168.9036 3585.6656 3601.8857 4.8314 8.8290 4.9519 5.1525 4.5302 6.1336 3.6864 6.5441 5.1093 3.0531 5.5471 5.1600 4.0526 3.4000 4.5481 6.3100 4.7515 2.5240 2.1132 3.7260 2.2285 2.2147 3.6361 2.8532 3.1879 4.3568 4.6763 4.7128 4.5987 1.5172 5.2055 4.8828 4.5649 6.1422 1.9890 2.4482 3.2530 1.5569 1.7630 3.1445 2.1527 2.5615 1.4552 1.4944 6.9325 4.5977 1.4384 1.5423 2.7443 2.1248 1.3372 1.3271 1.7798 2.9505 2.7576 3.0907 2.2926 2.8765 1.7651 2.3814 1.4496 1.2949 1.1651 1.2304 2.6244 2.3069 2.1782 2.1185 1.2627 1.5656 1.4154 1.3720 2.3701 3.2608 1.4210 1.4196 1.5428 6.5542 7.4113 2.1301 2.1827 1.1268 2.3003 1.4902 1.5415 1.1177 6.7608 6.8113 6.2041 5.9972 8.6817 9.4937 1.0594 1.0622 1.0644 1.1026 1.1004 1.0993 1.0873 1.0868 1.0885 1.0886 1.0930 1.0938 1.1008 1.0981 1.0801 1.0802 0.0040 0.0176 0.0215 0.0282 0.0280 0.0693 0.0494 0.1038 0.1529 0.0979 0.2180 0.2143 0.2106 0.2191 0.3286 0.5057 0.4748 0.2809 0.2608 0.4993 0.3116 0.3423 0.5873 0.4794 0.5856 0.9202 0.9975 1.0153 1.0491 0.3722 1.3256 1.3367 1.3587 1.8817 0.6574 0.8252 1.1221 0.5429 0.6267 1.1784 0.8739 1.1282 0.6595 0.6948 3.3847 2.3335 0.7740 0.8465 1.5412 1.2069 0.7751 0.7740 1.0474 1.9104 1.8042 2.0290 1.5295 2.0077 1.3003 1.8100 1.1349 1.0219 0.9511 1.0106 2.1642 1.9356 1.8959 1.8548 1.1519 1.5243 1.3957 1.3667 2.3952 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