Gaussian 09 GINC-KIMIK2065 CBGUSER 000255515 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 297.7172999999998 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,13,15,14,7,8,12,10,11,5,4,9,6,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35ClSNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s4;s2s5;s8;s10;s6s11;s5;s1s7;s9;s10;s11;s13;s15s18;s16;s17s20;s7;s7;s8;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3227.inp" -scrdir="/scratch/" chk=000255515.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 32 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 34.9688527 31.9720718 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 3 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 3 3 4 4 5 5 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 14 6 9 4 5 7 6 8 9 13 12 14 22 23 10 24 15 11 16 12 17 25 18 26 27 28 19 29 20 30 21 31 19 32 33 21 34 35 1.7863 1.7494 1.7463 1.4277 1.4269 1.4849 1.4366 1.3849 1.4098 1.4116 1.3686 1.5336 1.1177 1.1172 1.4284 1.0881 1.3938 1.4192 1.4317 1.4311 1.429 1.0927 1.396 1.0879 1.1075 1.108 1.3979 1.0921 1.3731 1.0885 1.3733 1.0894 1.3979 1.0908 1.0875 1.425 1.0896 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 3 3 6 3 3 9 2 2 4 3 3 3 14 14 22 4 4 10 2 2 5 8 8 11 10 10 12 6 6 11 5 5 18 1 1 1 7 7 27 9 9 19 10 10 20 11 11 21 13 13 19 15 15 18 16 16 21 17 17 20 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 5 7 7 6 8 8 9 13 13 4 12 12 14 22 23 22 23 23 10 24 24 5 15 15 11 16 16 12 17 17 11 25 25 18 26 26 7 27 28 27 28 28 19 29 29 20 30 30 21 31 31 19 32 32 18 33 33 21 34 34 20 35 35 101.9875 122.0616 118.2858 118.3931 119.5814 121.8111 118.5876 120.3158 121.4165 118.2517 120.4272 117.7656 121.7002 112.6086 108.87 108.9462 110.4079 110.4989 105.2275 120.8269 121.9276 117.2454 120.9364 117.5259 121.4541 119.8285 121.2293 118.9407 118.7948 119.4966 121.7085 120.2368 121.2446 118.5163 120.0482 121.1812 118.7705 107.9205 108.2135 108.2122 112.3763 112.2793 107.6937 119.7086 120.3713 119.919 120.3633 118.774 120.8627 120.3569 118.7413 120.9018 120.9727 119.2753 119.751 119.5476 120.119 120.3334 120.6027 120.7435 118.6538 120.2397 120.9385 118.8218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 5 5 7 7 4 4 7 7 4 4 4 5 5 5 3 3 8 8 3 3 6 6 3 3 13 13 3 3 9 9 2 2 4 4 3 3 3 22 22 22 23 23 23 4 4 24 24 2 2 5 5 8 8 16 16 8 8 11 11 10 10 17 17 10 10 12 12 5 5 26 26 9 9 29 29 10 10 30 30 11 11 31 31 13 13 32 32 16 16 34 34 2 2 2 2 3 3 3 3 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 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 6 6 9 9 4 4 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 14 10 10 10 10 15 15 15 15 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21 4 12 5 15 6 8 6 8 9 13 9 13 14 22 23 14 22 23 2 12 2 12 10 24 10 24 2 15 2 15 18 26 18 26 11 25 11 25 1 27 28 1 27 28 1 27 28 11 16 11 16 19 29 19 29 12 17 12 17 20 30 20 30 6 25 6 25 21 31 21 31 19 32 19 32 18 33 18 33 21 34 21 34 20 35 20 35 15 33 15 33 17 35 17 35 -29.0041 154.693 28.9675 -154.3107 30.7549 -150.8888 -162.2775 16.0788 -31.2119 150.2683 161.8339 -16.6859 -83.2156 39.5715 153.8266 84.2374 -152.9755 -38.7204 3.5443 179.699 -174.8649 1.2898 -178.2093 1.9046 0.1628 -179.7233 -3.1155 -179.7075 175.4505 -1.1415 178.547 -1.5138 -0.0023 179.9369 174.5711 -4.873 -1.6819 178.874 -179.4695 -60.2354 61.3563 58.6098 177.8438 -60.5644 -57.3847 61.8493 -176.5589 -1.1797 179.2843 178.7116 -0.8244 -175.2422 4.382 1.4616 -178.9142 0.792 -179.3678 -179.6614 0.1788 179.3934 -0.6631 -0.1466 179.7969 0.6208 -179.9201 -179.2158 0.2434 -0.0863 179.927 179.7492 -0.2376 0.8229 -179.5449 -179.1177 0.5144 -0.6189 179.4183 179.7552 -0.2076 0.0194 -179.9971 -179.9229 0.0607 -0.0424 179.9893 179.9441 -0.0242 -0.5138 179.4489 179.8557 -0.1815 0.0768 -179.9542 -179.9071 0.0619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66184 LenC2= 11424 LenP2D= 36159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.79D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00306 0.01131 0.01307 0.01362 0.01652 0.01716 0.01736 0.01744 0.01791 0.01855 0.01884 0.01939 0.01942 0.01982 0.01996 0.02059 0.02070 0.02083 0.02097 0.02113 0.02116 0.02128 0.02139 0.02146 0.02164 0.02211 0.02267 0.03246 0.05000 0.05413 0.05554 0.06230 0.09003 0.13645 0.15117 0.15539 0.15992 0.15996 0.15999 0.16000 0.16000 0.16000 0.16023 0.16091 0.16132 0.16424 0.17605 0.20040 0.22000 0.22002 0.22498 0.22710 0.22777 0.23241 0.23679 0.24002 0.24331 0.24579 0.24815 0.25549 0.25881 0.26803 0.29188 0.29853 0.31821 0.32012 0.32792 0.32925 0.33606 0.34003 0.34499 0.34567 0.34728 0.34860 0.34881 0.34982 0.35001 0.35103 0.35200 0.35294 0.37320 0.38746 0.38983 0.39316 0.40454 0.40817 0.41011 0.41262 0.41538 0.43226 0.44589 0.45444 0.46073 0.46749 0.47749 0.48417 0.49610 0.50642 0.58314 RFO step: Lambda=-5.82448967D-07. 1 2 0.00080068 0.00000076 0.00000069 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.56922 3.45414 3.45414 2.70356 2.70525 2.79268 2.72889 2.65884 2.69129 2.69284 2.63060 2.91894 2.08462 2.08445 2.70511 2.06570 2.66319 2.72976 2.70927 2.70503 2.70496 2.07145 2.66615 2.06406 2.07542 2.07520 2.66835 2.07005 2.64240 2.07271 2.64274 2.07194 2.66476 2.06948 2.06774 2.70371 2.07012 2.06978 1.73434 2.15712 2.05527 2.05758 2.11570 2.12160 2.04578 2.12749 2.11351 2.04207 2.10887 2.04859 2.12052 1.97322 1.90053 1.90336 1.91166 1.91152 1.86009 2.13720 2.10875 2.03724 2.11337 2.04638 2.11965 2.08285 2.12708 2.07309 2.05780 2.08599 2.13935 2.12087 2.08227 2.07970 2.12072 2.10509 2.05736 1.89484 1.84798 1.84819 1.97278 1.97396 1.91726 2.10579 2.07716 2.10005 2.10600 2.07957 2.09762 2.10347 2.07844 2.10128 2.10409 2.07823 2.10080 2.07322 2.09852 2.11145 2.10162 2.09500 2.08657 2.09619 2.09847 2.08853 -0.51467 2.73483 0.50162 -2.73218 0.40384 -2.75351 -2.91573 0.21010 -0.42242 2.73648 2.89737 -0.22692 -1.47924 0.64978 2.67307 1.49471 -2.65945 -0.63616 0.14487 -3.10913 -2.98163 0.04756 -3.13574 0.00712 -0.00930 3.13356 -0.11491 3.12278 3.01005 -0.03544 3.12849 -0.00738 0.00339 -3.13249 2.98648 -0.12676 -0.04643 3.12351 3.13723 -1.10113 1.09144 1.01446 3.05928 -1.03133 -1.01965 1.02517 -3.06544 -0.02972 3.13150 3.11066 -0.01131 -3.00884 0.11258 0.04020 -3.12157 0.03143 -3.11971 -3.12918 0.00287 3.11870 -0.02153 -0.00338 3.13958 0.00576 3.11904 -3.12598 -0.01270 0.00002 -3.14078 3.13161 -0.00920 0.02448 -3.12945 -3.12268 0.00658 -0.01139 3.12644 -3.13254 0.00529 0.00097 -3.14041 3.14119 -0.00020 -0.00247 3.14016 3.13832 -0.00223 -0.02039 3.12500 3.13370 -0.00410 0.00200 -3.14063 -3.13980 0.00076 0.00002 -0.00012 -0.00014 0.00014 0.00018 0.00018 0.00013 0.00004 0.00011 0.00008 0.00006 -0.00007 -0.00004 -0.00005 0.00005 -0.00003 0.00007 -0.00008 0.00004 0.00001 0.00004 0.00002 0.00004 -0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00003 0.00002 -0.00001 0.00002 0.00002 0.00005 0.00002 0.00002 0.00005 0.00002 -0.00009 0.00006 -0.00008 0.00009 -0.00001 -0.00009 0.00013 -0.00004 0.00005 0.00001 -0.00006 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00007 -0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00004 0.00003 0.00000 -0.00004 0.00003 0.00000 -0.00003 0.00009 -0.00004 -0.00002 0.00000 -0.00003 0.00000 0.00004 -0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00022 -0.00007 0.00030 -0.00023 0.00033 -0.00012 -0.00018 0.00008 -0.00014 0.00006 0.00008 0.00007 -0.00014 0.00010 0.00016 -0.00027 0.00004 0.00004 -0.00008 0.00059 -0.00016 0.00001 0.00005 -0.00027 -0.00020 0.00014 -0.00004 -0.00010 -0.00004 -0.00022 0.00026 -0.00004 -0.00014 0.00018 -0.00002 0.00016 -0.00015 0.00002 0.00011 -0.00013 -0.00004 0.00024 -0.00020 -0.00001 0.00019 -0.00018 0.00103 0.00078 -0.00118 -0.00078 -0.00030 -0.00006 -0.00004 0.00020 0.00012 -0.00022 -0.00009 -0.00043 -0.00012 -0.00009 -0.00047 0.00016 0.00019 -0.00020 -0.00045 -0.00017 -0.00069 -0.00041 -0.00006 -0.00002 0.00017 0.00021 0.00076 0.00035 0.00109 0.00068 -0.00010 -0.00045 -0.00042 -0.00077 0.00055 0.00047 0.00027 0.00018 -0.00188 -0.00166 -0.00212 -0.00169 -0.00147 -0.00192 -0.00184 -0.00162 -0.00208 0.00019 0.00020 0.00015 0.00016 -0.00080 -0.00064 -0.00038 -0.00022 -0.00033 -0.00011 -0.00034 -0.00012 0.00018 0.00012 0.00019 0.00014 0.00011 0.00021 -0.00011 -0.00002 -0.00003 0.00003 0.00020 0.00026 -0.00013 -0.00032 0.00021 0.00002 -0.00019 0.00017 -0.00036 0.00001 -0.00011 -0.00006 -0.00006 -0.00001 0.00011 0.00003 0.00006 -0.00002 0.00044 0.00007 0.00063 0.00027 -0.00004 0.00004 -0.00009 -0.00001 3.56917 3.45338 3.45332 2.70389 2.70555 2.79328 2.72936 2.65891 2.69159 2.69302 2.63070 2.91851 2.08451 2.08431 2.70527 2.06564 2.66338 2.72945 2.70945 2.70509 2.70510 2.07150 2.66622 2.06398 2.07542 2.07520 2.66833 2.07010 2.64242 2.07279 2.64276 2.07202 2.66480 2.06955 2.06780 2.70397 2.07018 2.06984 1.73485 2.15746 2.05492 2.05762 2.11534 2.12190 2.04585 2.12716 2.11383 2.04208 2.10913 2.04859 2.12028 1.97295 1.90038 1.90328 1.91191 1.91199 1.85988 2.13713 2.10905 2.03701 2.11370 2.04626 2.11947 2.08293 2.12694 2.07316 2.05788 2.08606 2.13921 2.12098 2.08243 2.07943 2.12076 2.10514 2.05728 1.89543 1.84782 1.84820 1.97283 1.97369 1.91706 2.10593 2.07712 2.09996 2.10596 2.07935 2.09787 2.10343 2.07830 2.10146 2.10407 2.07839 2.10065 2.07324 2.09862 2.11132 2.10158 2.09523 2.08637 2.09618 2.09866 2.08834 -0.51364 2.73561 0.50045 -2.73296 0.40354 -2.75357 -2.91577 0.21030 -0.42230 2.73626 2.89727 -0.22735 -1.47936 0.64970 2.67259 1.49487 -2.65926 -0.63636 0.14441 -3.10930 -2.98231 0.04716 -3.13579 0.00710 -0.00913 3.13377 -0.11414 3.12313 3.01115 -0.03477 3.12839 -0.00783 0.00297 -3.13326 2.98704 -0.12629 -0.04617 3.12369 3.13535 -1.10280 1.08932 1.01277 3.05781 -1.03325 -1.02150 1.02355 -3.06752 -0.02953 3.13170 3.11081 -0.01114 -3.00964 0.11194 0.03982 -3.12179 0.03110 -3.11981 -3.12952 0.00275 3.11888 -0.02140 -0.00319 3.13972 0.00587 3.11925 -3.12609 -0.01272 -0.00001 -3.14076 3.13181 -0.00894 0.02436 -3.12977 -3.12247 0.00659 -0.01158 3.12661 -3.13290 0.00529 0.00086 -3.14048 3.14113 -0.00021 -0.00236 3.14019 3.13838 -0.00225 -0.01995 3.12507 3.13434 -0.00383 0.00196 -3.14059 -3.13989 0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000039 0.006889 0.000801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.926811e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 3 3 4 4 5 5 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 14 6 9 4 5 7 6 8 9 13 12 14 22 23 10 24 15 11 16 12 17 25 18 26 27 28 19 29 20 30 21 31 19 32 33 21 34 35 1.8887 1.8279 1.8279 1.4307 1.4316 1.4778 1.4441 1.407 1.4242 1.425 1.3921 1.5446 1.1031 1.103 1.4315 1.0931 1.4093 1.4445 1.4337 1.4314 1.4314 1.0962 1.4109 1.0923 1.0983 1.0981 1.412 1.0954 1.3983 1.0968 1.3985 1.0964 1.4101 1.0951 1.0942 1.4307 1.0955 1.0953 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 4 4 5 3 3 6 3 3 9 2 2 4 3 3 3 14 14 22 4 4 10 2 2 5 8 8 11 10 10 12 6 6 11 5 5 18 1 1 1 7 7 27 9 9 19 10 10 20 11 11 21 13 13 19 15 15 18 16 16 21 17 17 20 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 5 7 7 6 8 8 9 13 13 4 12 12 14 22 23 22 23 23 10 24 24 5 15 15 11 16 16 12 17 17 11 25 25 18 26 26 7 27 28 27 28 28 19 29 29 20 30 30 21 31 31 19 32 32 18 33 33 21 34 34 20 35 35 99.3706 123.5938 117.7581 117.8906 121.2208 121.5589 117.2145 121.896 121.095 117.002 120.8292 117.3755 121.4967 113.0574 108.8924 109.0548 109.53 109.5218 106.5754 122.4524 120.8225 116.7251 121.087 117.2487 121.4468 119.3385 121.8728 118.7794 117.9033 119.5185 122.5758 121.5171 119.3051 119.1581 121.5082 120.613 117.8779 108.5662 105.8815 105.8935 113.032 113.0997 109.8509 120.653 119.0126 120.3243 120.6649 119.1505 120.1846 120.5199 119.0859 120.3942 120.5554 119.0739 120.3668 118.7867 120.2361 120.9769 120.4141 120.0344 119.5515 120.1029 120.2334 119.6637 -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 = 0.0|-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|-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 = 0.0001|-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 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 9 9 6 6 5 5 7 7 4 4 7 7 4 4 4 5 5 5 3 3 8 8 3 3 6 6 3 3 13 13 3 3 9 9 2 2 4 4 3 3 3 22 22 22 23 23 23 4 4 24 24 2 2 5 5 8 8 16 16 8 8 11 11 10 10 17 17 10 10 12 12 5 5 26 26 9 9 29 29 10 10 30 30 11 11 31 31 13 13 32 32 16 16 34 2 2 2 2 3 3 3 3 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 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 6 6 9 9 4 4 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 14 10 10 10 10 15 15 15 15 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 4 12 5 15 6 8 6 8 9 13 9 13 14 22 23 14 22 23 2 12 2 12 10 24 10 24 2 15 2 15 18 26 18 26 11 25 11 25 1 27 28 1 27 28 1 27 28 11 16 11 16 19 29 19 29 12 17 12 17 20 30 20 30 6 25 6 25 21 31 21 31 19 32 19 32 18 33 18 33 21 34 21 34 20 35 20 35 15 33 15 33 17 35 17 -29.4886 156.6943 28.7407 -156.5422 23.1385 -157.7645 -167.059 12.0381 -24.2031 156.7885 166.0069 -13.0015 -84.7544 37.2298 153.1554 85.6407 -152.3751 -36.4494 8.3002 -178.1401 -170.8346 2.7251 -179.6644 0.4081 -0.5327 179.5398 -6.5836 178.9223 172.4634 -2.0307 179.2493 -0.4231 0.1941 -179.4783 171.1129 -7.2627 -2.6603 178.9641 179.75 -63.0904 62.535 58.1241 175.2837 -59.0909 -58.4219 58.7378 -175.6368 -1.7026 179.4217 178.2278 -0.6479 -172.3938 6.4504 2.303 -178.8527 1.8007 -178.746 -179.2887 0.1647 178.6883 -1.2334 -0.1935 179.8848 0.33 178.708 -179.1055 -0.7275 0.0012 -179.9537 179.4279 -0.527 1.4027 -179.3043 -178.9163 0.3767 -0.6523 179.132 -179.4814 0.3029 0.0558 -179.9324 179.9767 -0.0115 -0.1418 179.9179 179.8125 -0.1278 -1.1681 179.0492 179.5481 -0.2346 0.1146 -179.9448 -179.8971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.7172999999998 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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 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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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|34 H 1S|2S|35 H 1S|2S 0.74381 1.22406 0.97377 1.01195 1.08205 0.92170 1.80295 1.78491 1.80072 0.22743 0.22861 0.22752 0.92475 0.69844 0.89728 0.95644 0.57633 0.91753 0.74100 1.22740 0.97731 1.00686 1.07716 0.85818 1.79008 1.80084 1.80758 0.21142 0.21003 0.20927 0.60395 0.73898 0.82006 0.22712 0.57985 0.81447 1.15909 0.83114 0.80485 0.76759 0.94566 0.96502 1.18336 0.03445 0.15949 0.41531 1.17433 0.81390 0.76021 0.29330 0.84881 0.91893 0.82453 -0.08278 -0.32042 0.16817 1.17433 0.81395 0.76183 0.28747 0.85542 0.90868 0.82814 -0.06852 -0.20291 0.14317 1.17426 0.81381 0.73725 0.68594 0.91450 0.89558 0.83808 0.11778 0.03617 0.24452 1.17434 0.81421 0.73225 0.65731 0.97545 0.75965 0.89207 0.25892 0.06330 0.10989 1.17424 0.81389 0.74308 0.56097 0.91419 0.93477 0.81261 0.11922 0.20118 0.27860 1.17424 0.81388 0.74062 0.64684 0.89423 0.91246 0.84734 0.08256 0.03195 0.22162 1.17431 0.81375 0.75384 0.44771 0.92308 0.92294 0.77876 -0.07487 -0.32788 0.19775 1.17431 0.81381 0.75527 0.42585 0.92337 0.91906 0.78594 -0.05466 -0.33712 0.19863 1.17429 0.81393 0.74622 0.56102 0.91449 0.94464 0.78584 0.13811 0.20480 0.23722 1.17430 0.81405 0.75021 0.51018 0.90387 0.94081 0.80486 0.00602 0.16422 0.24617 1.17434 0.81411 0.73011 0.78270 0.98094 0.73709 0.91953 0.32635 0.04509 0.13424 1.17434 0.81405 0.75248 0.52428 0.90167 0.94753 0.78495 -0.01667 0.18772 0.21241 1.17434 0.81399 0.75263 0.52932 0.92313 0.93849 0.77254 0.07968 0.20154 0.24908 1.17434 0.81399 0.75328 0.53116 0.91776 0.94623 0.76797 0.07127 0.20374 0.24605 1.17437 0.81410 0.75297 0.53357 0.92063 0.92596 0.77869 0.13337 0.00303 0.23510 1.17436 0.81416 0.75366 0.51428 0.91892 0.92283 0.78741 0.11549 0.01510 0.23063 1.17438 0.81412 0.75394 0.52222 0.94018 0.92081 0.76244 0.09525 0.02187 0.24117 1.17437 0.81413 0.75374 0.52006 0.94321 0.91605 0.76606 0.13174 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AuxInfo=1/0/N:20,21,18,19,16,17,13,15,14,7,8,12,10,11,5,4,9,6,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35ClSNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s4;s2s5;s8;s10;s6s11;s5;s1s7;s9;s10;s11;s13;s15s18;s16;s17s20;s7;s7;s8;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.312015 0.000000 4.165137 3.147891 0.000000 4.936144 2.851630 1.430661 0.000000 4.948116 2.838583 1.431554 2.522407 0.000000 6.362445 1.827852 2.504766 1.444066 3.011160 0.000000 2.794832 4.587192 1.477821 2.490007 2.492503 3.821715 0.000000 4.691632 4.129528 2.476586 1.406998 3.776565 2.433792 2.869443 0.000000 6.356516 1.827853 2.496419 3.017960 1.424171 2.787483 3.807973 4.411758 0.000000 5.927006 4.653605 3.799938 2.488034 4.989147 2.836583 4.295233 1.431484 5.358596 0.000000 7.160044 4.113741 4.325963 2.895372 5.247595 2.463765 5.189663 2.482364 5.225290 1.444527 0.000000 7.304386 2.760225 3.780695 2.474591 4.386313 1.392051 4.957950 2.816124 4.064946 2.463943 1.431439 0.000000 4.701610 4.134335 2.487377 3.786595 1.424990 4.419801 2.874346 4.874501 2.429335 6.182837 6.577967 5.780070 0.000000 1.888749 5.597083 2.521486 3.294124 3.305053 4.660839 1.544634 3.320441 4.657849 4.657967 5.704210 5.663914 3.328511 0.000000 7.309397 2.772367 3.787714 4.410809 2.471559 4.079797 4.954804 5.791487 1.409298 6.714197 6.487714 5.245714 2.807537 5.674302 0.000000 6.232748 6.084384 4.980738 3.800943 6.257252 4.270057 5.165481 2.504390 6.746191 1.433686 2.477141 3.771515 7.349494 5.296081 8.104716 0.000000 8.397056 5.257706 5.757132 4.326526 6.652620 3.782802 6.580063 3.787596 6.529530 2.484574 1.431404 2.510842 7.987752 7.021147 7.724989 2.840041 0.000000 5.931754 4.629271 3.783927 4.973933 2.474380 5.335252 4.278799 6.158710 2.809721 7.397472 7.628201 6.670702 1.410863 4.655693 2.428983 8.622987 9.000989 0.000000 7.141893 4.102082 4.304144 5.237941 2.872617 5.209953 5.157924 6.556044 2.451339 7.636835 7.599751 6.456340 2.449860 5.688566 1.412028 8.965981 8.894903 1.410130 0.000000 7.601480 6.877220 6.233103 4.948789 7.441570 5.115317 6.533044 3.778056 7.765981 2.460806 2.842999 4.273724 8.600810 6.668855 9.090231 1.398298 2.451498 9.823439 10.051629 0.000000 8.588359 6.527147 6.563580 5.163979 7.614546 4.920770 7.147058 4.284900 7.674335 2.853807 2.457198 3.780764 8.884908 7.429877 8.924229 2.455169 1.398478 9.994803 10.021802 1.430742 0.000000 2.940201 4.953167 2.111060 2.616214 3.362088 3.967534 1.103135 2.589790 4.529459 3.906123 4.934215 4.919418 3.917333 2.177627 5.776211 4.611489 6.252435 5.306574 6.112135 5.976045 6.687472 0.000000 2.942845 4.954011 2.113062 3.364007 2.617959 4.546330 1.103046 3.913268 3.947779 5.326236 6.147815 5.782121 2.590425 2.177455 4.903402 6.210520 7.551292 3.886526 4.891543 7.573308 8.166077 1.768579 0.000000 3.780920 5.022751 2.730304 2.179599 4.112528 3.441670 2.526528 1.093119 5.020398 2.156723 3.452254 3.908556 4.967889 2.699716 6.369504 2.690964 4.638565 6.335460 6.946715 4.083363 4.887146 2.089645 3.587780 0.000000 8.353141 2.852694 4.655407 3.461515 5.034251 2.152470 5.928307 3.912176 4.420251 3.459345 2.186225 1.096163 6.426540 6.670987 5.412638 4.657560 2.747539 7.152230 6.728505 4.922715 4.138512 5.935203 6.681864 5.004707 0.000000 3.789318 5.024280 2.735531 4.112791 2.192901 5.024161 2.529482 4.960621 3.432888 6.349121 6.963487 6.354281 1.092252 2.700708 3.899177 7.369565 8.382645 2.150507 3.422369 8.691092 9.143853 3.591293 2.094417 4.810745 7.117172 0.000000 2.430811 5.706659 2.853928 3.800153 3.160292 5.013307 2.217996 4.082033 4.487060 5.400903 6.302107 6.097304 2.819395 1.098264 5.284755 6.133371 7.633121 3.983644 5.093927 7.467693 8.135968 3.112410 2.549721 3.630688 7.026545 2.125166 0.000000 2.430906 5.703261 2.850719 3.143204 3.807110 4.483083 2.218738 2.811197 5.011903 3.978084 5.100724 5.268799 4.088171 1.098148 6.113080 4.473830 6.324990 5.396224 6.290476 5.809354 6.621136 2.553005 3.112880 2.128949 6.305229 3.627929 1.797555 0.000000 8.356627 2.859895 4.658621 5.056919 3.452951 4.430484 5.922813 6.436893 2.164148 7.195723 6.756284 5.411210 3.902819 6.679892 1.095421 8.615058 7.875910 3.427823 2.180750 9.483644 9.156263 6.673154 5.917258 7.130965 5.354513 4.994567 6.320362 7.041245 0.000000 5.564509 6.707352 5.092606 4.139677 6.444850 4.907954 4.960998 2.736098 7.139844 2.188711 3.469866 4.649242 7.388857 4.918150 8.507099 1.096833 3.936872 8.726469 9.233007 2.168070 3.451332 4.326870 5.982949 2.461798 5.611396 7.246206 5.830578 4.078657 9.126352 0.000000 9.328235 5.319409 6.374876 4.965263 7.106039 4.132882 7.347575 4.664632 6.766854 3.473997 2.185618 2.746353 8.476126 7.860198 7.849400 3.936459 1.096425 9.372458 9.103897 3.449768 2.170126 7.088963 8.271093 5.596755 2.526671 8.982868 8.397351 7.212211 7.847377 5.033290 0.000000 6.098579 5.723005 4.651943 5.916853 3.455656 6.383989 4.889192 7.018690 3.904645 8.306561 8.626523 7.722235 2.165975 5.078125 3.428127 9.470740 10.008641 1.095123 2.179248 10.710183 10.955773 5.933630 4.361186 7.075025 8.230784 2.453773 4.285645 5.899535 4.343955 9.487962 10.414718 0.000000 8.093623 4.946090 5.398331 6.307264 3.966792 6.190748 6.223757 7.631444 3.441827 8.680498 8.575590 7.382978 3.445947 6.700166 2.178799 10.019561 9.831102 2.184961 1.094203 11.077054 10.993646 7.186554 5.899992 8.033063 7.557913 4.326427 6.032920 7.312633 2.516105 10.305896 9.972559 2.526943 0.000000 8.048857 7.958810 7.142681 5.922269 8.397295 6.185061 7.292874 4.666329 8.798399 3.453967 3.938411 5.369180 9.499820 7.316080 10.131175 2.165329 3.437983 10.756729 11.051223 1.095463 2.189312 6.672670 8.327502 4.785869 6.001739 9.508922 8.149310 6.415880 10.553257 2.498072 4.348121 11.606162 12.085706 0.000000 9.635114 7.422069 7.644156 6.235843 8.664434 5.900476 8.241822 5.380137 8.655005 3.949015 3.451884 4.674071 9.947477 8.506327 9.867480 3.441131 2.167462 11.029459 11.002446 2.190379 1.095279 7.767852 9.258553 5.963439 4.851037 10.226610 9.203831 7.673081 10.031518 4.348097 2.504709 12.000968 11.950061 2.513094 0.000000 0.3321824 0.1922251 0.1245442 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= 242 242 242 242 242 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66184 LenC2= 11371 LenP2D= 35846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.93D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 242 242 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1605.65591825898 -1605.68513874817 -0.029220489183 -1605.86713536129 -0.181996613128 -1605.40947274823 0.457662613060 -1605.96732179946 -0.557849051227 -1606.00421222770 -0.036890428235 -1606.00586477653 -0.001652548835 -1606.00599180844 -0.000127031913 -1606.00599872924 -0.000006920792 -1606.00600076087 -0.000002031637 -1606.00614582404 -0.000145063166 -1606.00615306635 -0.000007242307 -1606.00615255840 0.000000507947 -1606.00615313644 -0.000000578043 -1606.00615314288 -0.000000006436 -1606.00615314368 -0.000000000805 -1606.00615314372 -0.000000000035 -1606.00615314381 -0.000000000093 -1606.00615314 18 1.600765206395e+03 -7.373395987378e+03 2.367759680467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215216 IEndB= 215216 NGot= 402653184 MDV= 402519379 LenX= 402519379 LenY= 402454422 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. -1.11718303e-01 -4.74397098e-02 2.91015176e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 16 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 -0.003596008 0.037062199 -0.008419880 0.001531636 -0.041169527 -0.023180228 -0.000095465 0.005811126 -0.003271665 -0.012127123 0.000936039 -0.002718874 0.004992069 0.009037033 -0.002612522 0.002710203 0.016905169 0.005751037 0.000126522 -0.010194361 -0.008812443 0.010843225 0.002343875 0.001027021 -0.011344421 0.009853894 0.007989881 0.000005318 0.015608812 -0.000472398 0.002001050 -0.015849576 -0.000801908 0.020955776 -0.000917298 0.004217113 0.002477625 0.004081272 -0.001181180 0.003951087 -0.025614938 0.017308492 -0.005513415 -0.006732701 0.002637121 -0.015774791 0.004508761 -0.002052349 -0.013263454 -0.009539702 -0.002314162 -0.011401191 0.004755318 0.002881660 -0.008887083 -0.004356972 0.002260165 0.017431747 -0.003174159 0.002489695 0.014927196 0.007588646 0.002569453 -0.003714601 -0.002123208 0.007005493 0.004909474 -0.001320886 0.006209259 -0.000311753 0.002295940 -0.001046999 -0.001534610 -0.002056118 -0.000368024 -0.000417418 0.002112278 -0.000767865 0.004087384 0.000974988 -0.003868823 -0.005392820 0.000550007 -0.003037011 0.001583964 -0.001952147 -0.000537577 -0.000327213 0.005548491 0.000139063 0.000760986 -0.004693897 -0.000140649 -0.002526490 0.001756289 0.000893097 -0.003938865 -0.002554586 0.001188149 0.002778417 0.003134332 0.000528405 0.004093039 -0.002614392 0.000509453 0.041169527 0.009121540 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1606.02077442486 -1606.02078394832 -0.000009523460 -1606.02078333729 0.000000611030 -1606.02078422114 -0.000000883844 -1606.02078425577 -0.000000034629 -1606.02078426718 -0.000000011411 -1606.02078426801 -0.000000000834 -1606.02078426805 -0.000000000041 -1606.02078426803 0.000000000027 -1606.02078427 9 1.599790221607e+03 -7.320434176155e+03 2.341836927141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215216 IEndB= 215216 NGot= 402653184 MDV= 402519379 LenX= 402519379 LenY= 402454422 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.699009 -88.106700 -14.058274 -9.970697 -9.969925 -9.968454 -9.961169 -9.950832 -9.948346 -9.923612 -9.921144 -9.918612 -9.918542 -9.916563 -9.915963 -9.914500 -9.912464 -9.909862 -9.909537 -9.909069 -9.908705 -9.177610 -7.708459 -7.003362 -6.989780 -6.989540 -5.731515 -5.726763 -5.717532 -0.903519 -0.805177 -0.796490 -0.781064 -0.765407 -0.731054 -0.710792 -0.697359 -0.689097 -0.680088 -0.651492 -0.633208 -0.596252 -0.582584 -0.562520 -0.553949 -0.548624 -0.528633 -0.505333 -0.477174 -0.461625 -0.456986 -0.444612 -0.427595 -0.422532 -0.418902 -0.409815 -0.402832 -0.402298 -0.388168 -0.377404 -0.375293 -0.370292 -0.363656 -0.355794 -0.352775 -0.346348 -0.332048 -0.331035 -0.317574 -0.308373 -0.303777 -0.295383 -0.287113 -0.269331 -0.264514 -0.263792 -0.255945 -0.234666 -0.225483 -0.191081 -0.171747 -0.074705 -0.057756 -0.050006 -0.038827 -0.027867 -0.016288 -0.002295 0.023257 0.045949 0.063417 0.085142 0.091867 0.093319 0.103451 0.108473 0.112736 0.121487 0.125213 0.126234 0.128634 0.134513 0.137404 0.143453 0.153159 0.157568 0.165110 0.170703 0.187634 0.198175 0.209941 0.213028 0.219032 0.225429 0.233232 0.237975 0.239849 0.250250 0.256751 0.262115 0.268658 0.276815 0.284236 0.290114 0.293359 0.299219 0.306902 0.318712 0.323199 0.324326 0.331141 0.343224 0.347842 0.349811 0.351918 0.358333 0.363972 0.364789 0.369667 0.371556 0.372434 0.376416 0.382861 0.388943 0.390889 0.393360 0.398644 0.404457 0.412513 0.415199 0.417665 0.419967 0.431682 0.433190 0.440452 0.449561 0.463278 0.464733 0.476899 0.480583 0.502600 0.514415 0.520533 0.531475 0.547040 0.557296 0.561845 0.575924 0.585187 0.596031 0.603193 0.610346 0.614207 0.625434 0.644808 0.653657 0.669737 0.676800 0.689232 0.692444 0.712190 0.725247 0.728805 0.747416 0.755582 0.770966 0.779939 0.835887 0.870682 0.879455 0.886473 0.899060 0.908692 0.918694 0.923989 0.944548 0.955876 0.966699 0.975288 0.981074 0.991520 0.998813 1.020619 1.037568 1.063311 1.083127 1.097187 1.108547 1.137218 1.143339 1.145077 1.172269 1.179410 1.193533 1.221029 1.238319 1.258096 1.290028 1.321381 1.340223 1.366329 1.417152 1.463220 1.476465 1.592661 5.116098 5.158575 5.272724 5.896346 5.896877 5.915740 7.519722 8.665915 22.258192 22.307521 22.468399 22.487016 22.539947 22.561689 22.566333 22.572484 22.586493 22.620629 22.653654 22.675744 22.677810 22.706248 22.757141 22.765231 22.774726 22.801406 31.543946 191.792315 217.540631 137.017138 121.095797 22.046732 15.955885 15.956210 15.957322 15.957671 15.953804 15.954075 15.953243 15.953257 15.954376 15.954793 15.953229 15.955557 15.952615 15.955902 15.955635 15.954188 15.954794 15.956079 21.398433 18.391836 20.479858 20.497503 20.497826 17.451658 17.459399 17.472524 1.802570 1.532982 1.661796 2.193374 1.743142 1.682468 1.617059 1.855259 1.791913 1.757868 1.740407 1.906932 1.700187 1.597923 1.565309 1.437918 1.355130 1.644380 1.340403 1.340763 1.301755 1.339439 1.074263 1.445795 1.425887 1.279459 1.401958 1.397516 1.343758 1.342573 1.392859 1.408776 1.210783 1.599105 1.185773 1.483609 1.125583 1.486738 1.455274 1.150353 1.573855 1.561480 1.561741 1.469053 1.562462 2.043308 2.094374 1.287623 1.209408 1.309833 1.410342 1.695256 1.464449 1.510554 1.539179 2.349705 1.631412 1.432158 1.932127 2.425879 1.707026 1.369646 1.311719 1.233316 1.569341 1.324349 1.597101 1.718385 1.420717 1.487347 1.358022 1.176065 1.227227 1.399360 1.321440 1.625096 1.340367 1.480472 1.470021 1.681380 1.488831 1.259194 1.270276 1.093712 1.177196 1.290796 1.208254 1.177427 1.523433 1.439331 1.650501 1.388843 1.446631 1.463185 1.400554 1.676058 1.438241 1.652067 1.740680 1.584691 1.674143 1.617349 1.514998 1.973851 1.821986 1.748085 1.703854 1.834131 1.860054 1.684031 1.898816 1.651607 1.626224 1.819479 1.648979 1.717604 2.098586 1.759330 1.772248 2.119269 2.243179 1.756960 2.245125 1.919033 2.195839 2.054993 2.152201 1.639598 1.976282 2.081071 2.005385 2.162845 2.453312 1.855238 1.741462 1.976895 2.543729 2.241001 2.180671 2.086237 2.198588 2.717125 3.331085 2.651458 2.537963 2.979675 2.545958 2.623444 2.830200 2.482529 2.659255 3.045209 2.373799 2.474618 2.559121 2.565819 2.185175 2.251373 2.579224 2.873978 2.754641 2.712912 2.538829 3.064898 2.931758 2.799604 2.875414 2.928291 2.885335 2.867987 2.916708 2.948897 2.913957 3.072815 2.971705 2.908437 2.740348 2.803758 2.875426 2.761962 3.057929 2.792356 2.927042 2.757969 2.890019 2.822448 2.916104 2.905442 2.768068 2.888559 3.012572 2.914241 2.957688 2.896200 2.941345 4.089266 13.847848 13.873570 13.874045 16.531663 16.520190 16.560406 29.831812 34.765612 57.409717 57.410090 57.407401 57.407451 57.408294 57.403305 57.406394 57.401953 57.388680 57.404050 57.396029 57.401650 57.400414 57.403102 57.400733 57.388930 57.383939 57.381627 80.069450 495.372165 561.730454 1.599790221607D+03 PT3831.700S 2018-02-13T07:08:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl S 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 -0.000256 0.298427 -0.265964 0.601023 0.498446 -0.457889 -0.437401 -0.552760 -0.365735 0.390610 0.395553 -0.520555 -0.314688 -0.644486 -0.282758 -0.434736 -0.425784 -0.271785 -0.246830 -0.246358 -0.246764 0.269869 0.270569 0.243579 0.256765 0.240636 0.285764 0.288285 0.251440 0.243827 0.245653 0.232395 0.237533 0.231440 0.232937 0.00000 -9.96845 -9.96117 -9.95083 -9.94835 -9.92361 -9.92114 -9.91861 -9.91854 -9.91656 -9.91596 -9.91450 -9.91246 -9.90986 -9.90954 -9.90907 -9.90871 -9.17761 -7.70846 -7.00336 -6.98978 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0.38286 0.38894 0.39089 0.39336 0.39864 0.40446 0.41251 0.41520 0.41766 0.41997 0.43168 0.43319 0.44045 0.44956 0.46328 0.46473 0.47690 0.48058 0.50260 0.51442 0.52053 0.53148 0.54704 0.55730 0.56185 0.57592 0.58519 0.59603 0.60319 0.61035 0.61421 0.62543 0.64481 0.65366 0.66974 0.67680 0.68923 0.69244 0.71219 0.72525 0.72881 0.74742 0.75558 0.77097 0.77994 0.83589 0.87068 0.87945 0.88647 0.89906 0.90869 0.91869 0.92399 0.94455 0.95588 0.96670 0.97529 0.98107 0.99152 0.99881 1.02062 1.03757 1.06331 1.08313 1.09719 1.10855 1.13722 1.14334 1.14508 1.17227 1.17941 1.19353 1.22103 1.23832 1.25810 1.29003 1.32138 1.34022 1.36633 1.41715 1.46322 1.47647 1.59266 5.11610 5.15857 5.27272 5.89635 5.89688 5.91574 7.51972 8.66591 22.25819 22.30752 22.46840 22.48702 22.53995 22.56169 22.56633 22.57248 22.58649 22.62063 22.65365 22.67574 22.67781 22.70625 22.75714 22.76523 22.77473 22.80141 31.54395 191.79232 217.54063 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 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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 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|34 H 1S|2S|35 H 1S|2S 0.74383 1.22404 0.97404 1.01219 1.08256 0.92792 1.80289 1.78343 1.80102 0.22775 0.22923 0.22783 0.92038 0.67302 0.89709 0.97503 0.60227 0.94676 0.74105 1.22732 0.97833 1.00655 1.08130 0.88342 1.78884 1.79877 1.80787 0.21193 0.21074 0.20959 0.58266 0.70607 0.81833 0.27561 0.59498 0.85067 1.15910 0.83114 0.80643 0.76269 0.94505 0.95679 1.18870 0.04234 0.14017 0.42113 1.17435 0.81396 0.75893 0.31568 0.84348 0.91476 0.82018 -0.07974 -0.33979 0.18476 1.17435 0.81401 0.76112 0.30545 0.85067 0.90501 0.82298 -0.07708 -0.22870 0.16550 1.17436 0.81385 0.73338 0.71053 0.89065 0.87223 0.82792 0.13422 0.00424 0.25167 1.17430 0.81422 0.73362 0.65178 0.98711 0.76044 0.89535 0.25807 0.05475 0.10872 1.17426 0.81391 0.74156 0.57698 0.90620 0.92833 0.81284 0.12627 0.20776 0.28751 1.17435 0.81392 0.73684 0.67284 0.87120 0.88880 0.83543 0.08767 0.01182 0.23567 1.17434 0.81377 0.75339 0.46086 0.92014 0.91541 0.77374 -0.08637 -0.33410 0.20016 1.17433 0.81383 0.75482 0.43841 0.92052 0.91101 0.78322 -0.06442 -0.33745 0.20169 1.17432 0.81395 0.74665 0.57573 0.90644 0.94294 0.78044 0.13893 0.19970 0.24137 1.17432 0.81408 0.74902 0.52626 0.89781 0.93478 0.80205 0.00125 0.16830 0.26286 1.17446 0.81407 0.73363 0.78725 0.98427 0.68716 0.91364 0.31123 0.06837 0.13766 1.17437 0.81408 0.75301 0.53824 0.89597 0.94450 0.77691 -0.02484 0.18066 0.22121 1.17437 0.81401 0.75143 0.54983 0.91526 0.93296 0.76806 0.07845 0.19551 0.25395 1.17438 0.81402 0.75226 0.55117 0.91072 0.94059 0.76251 0.06722 0.20071 0.25007 1.17440 0.81412 0.75333 0.54226 0.91987 0.92095 0.76763 0.12630 0.00595 0.23844 1.17439 0.81418 0.75341 0.52610 0.91745 0.91587 0.77967 0.11244 0.01537 0.24006 1.17441 0.81414 0.75407 0.53311 0.93159 0.91667 0.75578 0.09513 0.02527 0.24428 1.17441 0.81416 0.75373 0.53098 0.93580 0.90967 0.76037 0.12949 -0.01280 0.24804 0.51180 0.21778 0.51194 0.21742 0.51846 0.23542 0.51345 0.23523 0.51925 0.23972 0.51235 0.19822 0.51238 0.19318 0.51400 0.24060 0.51636 0.24336 0.51605 0.24088 0.51566 0.25327 0.51505 0.24952 0.51610 0.25533 0.51594 0.25462 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl S 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 -0.051277 0.225953 -0.253535 0.593439 0.506680 -0.413063 -0.438361 -0.575619 -0.328552 0.408649 0.404025 -0.520488 -0.330720 -0.611748 -0.274111 -0.433817 -0.423631 -0.263251 -0.248930 -0.244458 -0.243836 0.270419 0.270636 0.246121 0.251319 0.241032 0.289424 0.294444 0.245395 0.240282 0.243076 0.231071 0.235435 0.228566 0.229433 0.00000 -1.13313861e-01 -1.40512595e-01 2.62377035e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2880 -0.3571 0.6669 0.8095 -118.9329 -138.3394 -143.5596 1.4070 -1.3261 -0.9963 14.6777 -4.7288 -9.9489 1.4070 -1.3261 -0.9963 55.4087 -144.1071 13.4275 42.5265 -34.1871 31.1704 11.8840 -9.6571 7.7648 2.1362 -6255.8184 -4028.3027 -302.6393 144.7040 -47.5015 221.6984 -67.3165 -13.1760 -48.1067 -1656.7799 -1354.4408 -691.9442 -35.3147 -9.4035 20.1502 0 -1606.0207843 7.401E-9 6.625E-5 10.9125365,-3.5157405,-7.396796,1.0460757,-0.9859081,-0.7407587 C01 [X(C18H14Cl1N1S1)] -0.1133139 -0.1405126 0.262377 @ 0.000002353 0.000024971 0.000037903 -0.000021882 0.000130216 0.000121107 -0.000015528 -0.000177767 0.000006180 0.000160964 0.000177563 0.000000475 -0.000135791 0.000107351 0.000010032 -0.000195437 -0.000220431 -0.000064608 0.000017341 0.000215882 0.000012073 -0.000028630 0.000043461 -0.000012556 0.000231073 -0.000154981 -0.000090232 0.000031289 -0.000129543 0.000011878 -0.000037625 0.000105557 -0.000015579 0.000035375 0.000024925 -0.000001297 -0.000040480 0.000014266 -0.000000237 -0.000000817 -0.000018170 -0.000107534 -0.000075401 0.000032437 0.000004643 0.000027521 0.000011472 0.000010385 0.000019645 -0.000019538 0.000005629 -0.000031285 0.000013367 0.000003928 0.000021966 -0.000015977 -0.000005443 0.000000333 0.000054642 -0.000006775 0.000003175 -0.000059480 -0.000002505 -0.000036789 -0.000006819 0.000019803 0.000059966 -0.000015436 0.000007587 0.000032935 -0.000024291 0.000008183 0.000018994 -0.000015436 -0.000008836 -0.000008976 -0.000039972 0.000028290 0.000011619 0.000006922 0.000011481 -0.000010034 -0.000025904 0.000007584 -0.000003353 -0.000016175 -0.000007478 -0.000027540 0.000015187 0.000000962 -0.000016041 -0.000026429 -0.000010486 -0.000020365 -0.000007378 0.000021559 -0.000022912 0.000004229 0.000001678 0.000029286 -0.000016563 0.000004842 0.000025049 0.000007842 -0.000002634 297.7172999999998 AuxInfo=1/0/N:20,21,18,19,16,17,13,15,14,7,8,12,10,11,5,4,9,6,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35ClSNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s4;s2s5;s8;s10;s6s11;s5;s1s7;s9;s10;s11;s13;s15s18;s16;s17s20;s7;s7;s8;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000255515 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C18H14ClNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.7172999999998 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,13,15,14,7,8,12,10,11,5,4,9,6,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35ClSNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s4;s2s5;s8;s10;s6s11;s5;s1s7;s9;s10;s11;s13;s15s18;s16;s17s20;s7;s7;s8;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3829.inp" -scrdir="/scratch/" chk=000255515-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 000255515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 32 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 34.9688527 31.9720718 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 3 0 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 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| 0.000305 0.000081 0.042444 0.011868 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.114881e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1772.7862540734 254 584 254 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.7172999999998 AuxInfo=1/0/N:20,21,18,19,16,17,13,15,14,7,8,12,10,11,5,4,9,6,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35ClSNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s4;s2s5;s8;s10;s6s11;s5;s1s7;s9;s10;s11;s13;s15s18;s16;s17s20;s7;s7;s8;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.312015 0.000000 4.165136 3.147891 0.000000 4.936144 2.851631 1.430661 0.000000 4.948115 2.838584 1.431554 2.522408 0.000000 6.362444 1.827853 2.504766 1.444065 3.011161 0.000000 2.794832 4.587192 1.477820 2.490006 2.492503 3.821715 0.000000 4.691632 4.129528 2.476586 1.406998 3.776566 2.433791 2.869443 0.000000 6.356516 1.827852 2.496419 3.017960 1.424172 2.787484 3.807973 4.411758 0.000000 5.927005 4.653605 3.799938 2.488033 4.989147 2.836583 4.295233 1.431483 5.358596 0.000000 7.160044 4.113742 4.325964 2.895372 5.247596 2.463765 5.189662 2.482364 5.225291 1.444527 0.000000 7.304386 2.760225 3.780696 2.474591 4.386313 1.392051 4.957950 2.816124 4.064946 2.463943 1.431440 0.000000 4.701610 4.134335 2.487377 3.786595 1.424989 4.419801 2.874347 4.874501 2.429335 6.182838 6.577967 5.780070 0.000000 1.888749 5.597084 2.521487 3.294125 3.305053 4.660839 1.544634 3.320441 4.657849 4.657967 5.704211 5.663915 3.328512 0.000000 7.309397 2.772367 3.787714 4.410810 2.471559 4.079797 4.954804 5.791487 1.409298 6.714197 6.487715 5.245714 2.807536 5.674303 0.000000 6.232748 6.084384 4.980738 3.800943 6.257252 4.270057 5.165480 2.504390 6.746192 1.433685 2.477141 3.771516 7.349494 5.296081 8.104716 0.000000 8.397056 5.257707 5.757132 4.326526 6.652621 3.782802 6.580063 3.787595 6.529530 2.484574 1.431404 2.510842 7.987752 7.021148 7.724989 2.840041 0.000000 5.931754 4.629270 3.783926 4.973933 2.474379 5.335252 4.278798 6.158709 2.809720 7.397472 7.628201 6.670702 1.410863 4.655693 2.428982 8.622986 9.000988 0.000000 7.141892 4.102082 4.304144 5.237942 2.872617 5.209954 5.157924 6.556044 2.451339 7.636835 7.599751 6.456340 2.449859 5.688566 1.412028 8.965981 8.894903 1.410129 0.000000 7.601480 6.877220 6.233103 4.948788 7.441570 5.115316 6.533043 3.778056 7.765981 2.460806 2.842999 4.273724 8.600810 6.668855 9.090231 1.398298 2.451499 9.823439 10.051629 0.000000 8.588359 6.527148 6.563580 5.163979 7.614546 4.920770 7.147058 4.284900 7.674336 2.853808 2.457198 3.780765 8.884908 7.429878 8.924229 2.455169 1.398478 9.994803 10.021802 1.430743 0.000000 2.940201 4.953167 2.111059 2.616215 3.362087 3.967534 1.103135 2.589790 4.529459 3.906123 4.934215 4.919418 3.917333 2.177627 5.776210 4.611489 6.252435 5.306573 6.112134 5.976045 6.687473 0.000000 2.942845 4.954010 2.113062 3.364007 2.617959 4.546330 1.103047 3.913268 3.947779 5.326236 6.147816 5.782122 2.590425 2.177455 4.903402 6.210520 7.551293 3.886526 4.891543 7.573308 8.166078 1.768579 0.000000 3.780920 5.022751 2.730304 2.179599 4.112527 3.441669 2.526527 1.093120 5.020398 2.156723 3.452254 3.908556 4.967889 2.699716 6.369504 2.690964 4.638565 6.335460 6.946714 4.083363 4.887146 2.089645 3.587780 0.000000 8.353141 2.852695 4.655408 3.461515 5.034252 2.152471 5.928307 3.912176 4.420252 3.459345 2.186225 1.096162 6.426540 6.670988 5.412639 4.657560 2.747539 7.152230 6.728505 4.922714 4.138511 5.935203 6.681865 5.004707 0.000000 3.789318 5.024280 2.735531 4.112791 2.192900 5.024161 2.529481 4.960621 3.432888 6.349121 6.963487 6.354280 1.092252 2.700708 3.899176 7.369565 8.382645 2.150507 3.422369 8.691091 9.143853 3.591293 2.094417 4.810745 7.117172 0.000000 2.430810 5.706659 2.853928 3.800153 3.160292 5.013307 2.217996 4.082033 4.487060 5.400903 6.302107 6.097304 2.819395 1.098263 5.284755 6.133371 7.633121 3.983645 5.093927 7.467692 8.135969 3.112410 2.549721 3.630687 7.026545 2.125166 0.000000 2.430906 5.703261 2.850719 3.143204 3.807109 4.483082 2.218738 2.811198 5.011903 3.978084 5.100723 5.268799 4.088171 1.098148 6.113080 4.473829 6.324990 5.396224 6.290476 5.809353 6.621136 2.553005 3.112881 2.128948 6.305228 3.627929 1.797555 0.000000 8.356626 2.859894 4.658621 5.056919 3.452951 4.430484 5.922812 6.436893 2.164147 7.195722 6.756284 5.411209 3.902819 6.679892 1.095421 8.615057 7.875910 3.427822 2.180751 9.483643 9.156262 6.673154 5.917258 7.130964 5.354513 4.994567 6.320361 7.041245 0.000000 5.564509 6.707352 5.092606 4.139676 6.444850 4.907953 4.960997 2.736097 7.139844 2.188711 3.469865 4.649242 7.388857 4.918150 8.507099 1.096833 3.936871 8.726469 9.233007 2.168070 3.451332 4.326870 5.982950 2.461798 5.611395 7.246206 5.830577 4.078657 9.126351 0.000000 9.328235 5.319409 6.374876 4.965263 7.106040 4.132882 7.347575 4.664632 6.766854 3.473997 2.185618 2.746353 8.476126 7.860198 7.849400 3.936459 1.096425 9.372458 9.103897 3.449769 2.170127 7.088963 8.271093 5.596755 2.526671 8.982868 8.397351 7.212210 7.847376 5.033290 0.000000 6.098578 5.723005 4.651943 5.916852 3.455655 6.383989 4.889191 7.018689 3.904644 8.306560 8.626523 7.722235 2.165974 5.078124 3.428126 9.470740 10.008641 1.095124 2.179247 10.710183 10.955773 5.933630 4.361186 7.075024 8.230784 2.453773 4.285644 5.899534 4.343955 9.487961 10.414717 0.000000 8.093623 4.946090 5.398331 6.307265 3.966792 6.190749 6.223757 7.631444 3.441827 8.680499 8.575591 7.382978 3.445946 6.700166 2.178798 10.019561 9.831102 2.184961 1.094203 11.077054 10.993646 7.186554 5.899992 8.033062 7.557914 4.326427 6.032921 7.312633 2.516106 10.305896 9.972559 2.526943 0.000000 8.048857 7.958810 7.142682 5.922269 8.397296 6.185060 7.292874 4.666329 8.798400 3.453967 3.938411 5.369180 9.499820 7.316081 10.131175 2.165329 3.437983 10.756729 11.051223 1.095463 2.189313 6.672671 8.327503 4.785870 6.001739 9.508923 8.149310 6.415880 10.553256 2.498073 4.348121 11.606162 12.085706 0.000000 9.635114 7.422070 7.644156 6.235843 8.664435 5.900476 8.241822 5.380136 8.655005 3.949015 3.451884 4.674072 9.947478 8.506327 9.867480 3.441131 2.167462 11.029458 11.002446 2.190380 1.095279 7.767852 9.258553 5.963439 4.851036 10.226610 9.203832 7.673081 10.031517 4.348097 2.504710 12.000967 11.950061 2.513094 0.000000 C18H14ClNS 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 0 297.7172999999998 AuxInfo=1/0/N:20,21,18,19,16,17,13,15,14,7,8,12,10,11,5,4,9,6,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35ClSNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s4;s2s5;s8;s10;s6s11;s5;s1s7;s9;s10;s11;s13;s15s18;s16;s17s20;s7;s7;s8;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3321825 0.1922251 0.1245442 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66184 LenC2= 11371 LenP2D= 35846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.93D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 242 242 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1605.68233444823 -1605.67942908636 0.002905361869 -1605.88150583316 -0.202076746798 -1605.38198960452 0.499516228638 -1605.97881319742 -0.596823592899 -1606.01887686752 -0.040063670103 -1606.02067208301 -0.001795215486 -1606.02084309396 -0.000171010950 -1606.02085206990 -0.000008975936 -1606.02085496772 -0.000002897825 -1606.02076556484 0.000089402877 -1606.02077169817 -0.000006133323 -1606.02077099345 0.000000704718 -1606.02077179121 -0.000000797758 -1606.02077179760 -0.000000006395 -1606.02077179819 -0.000000000592 -1606.02077179826 -0.000000000065 -1606.02077179825 0.000000000005 -1606.02077180 18 1.599790304340e+03 -7.320434542967e+03 2.341837212756e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215632 IEndB= 215632 NGot= 402653184 MDV= 402518963 LenX= 402518963 LenY= 402454006 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652576 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 1.27D+03 2.12D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.40D+02 1.76D+00. 105 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.31D+00 1.66D-01. 105 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 7.25D-04 2.13D-03. 89 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.78D-07 3.33D-05. 15 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.84D-11 3.00D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 4.11D-15 7.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 527 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 409.161 -24.007 252.420 -1.167 4.766 99.943 789.528 -56.053 529.373 3.643 9.927 165.886 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4391.200S 2018-02-13T07:26:39.000+01:00 -100.69901 -88.10669 -14.05828 -9.97069 -9.96993 -9.96845 -9.96117 -9.95083 -9.94835 -9.92361 -9.92114 -9.91861 -9.91854 -9.91656 -9.91596 -9.91449 -9.91246 -9.90986 -9.90953 -9.90906 -9.90870 -9.17761 -7.70845 -7.00336 -6.98978 -6.98954 -5.73151 -5.72675 -5.71752 -0.90352 -0.80517 -0.79649 -0.78106 -0.76541 -0.73105 -0.71079 -0.69736 -0.68910 -0.68009 -0.65149 -0.63321 -0.59625 -0.58258 -0.56252 -0.55395 -0.54862 -0.52863 -0.50533 -0.47717 -0.46162 -0.45698 -0.44461 -0.42759 -0.42253 -0.41890 -0.40981 -0.40283 -0.40230 -0.38817 -0.37740 -0.37529 -0.37029 -0.36366 -0.35579 -0.35277 -0.34635 -0.33205 -0.33103 -0.31757 -0.30837 -0.30378 -0.29538 -0.28711 -0.26933 -0.26451 -0.26379 -0.25594 -0.23466 -0.22548 -0.19108 -0.17175 -0.07470 -0.05775 -0.05000 -0.03883 -0.02786 -0.01628 -0.00229 0.02326 0.04595 0.06342 0.08514 0.09187 0.09332 0.10346 0.10848 0.11273 0.12149 0.12522 0.12624 0.12864 0.13452 0.13741 0.14346 0.15316 0.15756 0.16511 0.17070 0.18762 0.19818 0.20995 0.21304 0.21905 0.22544 0.23323 0.23800 0.23987 0.25025 0.25675 0.26211 0.26869 0.27682 0.28424 0.29012 0.29337 0.29925 0.30690 0.31871 0.32320 0.32435 0.33113 0.34323 0.34783 0.34982 0.35191 0.35834 0.36399 0.36480 0.36966 0.37155 0.37243 0.37642 0.38287 0.38892 0.39090 0.39336 0.39863 0.40442 0.41252 0.41519 0.41767 0.41996 0.43169 0.43319 0.44046 0.44957 0.46328 0.46474 0.47690 0.48059 0.50260 0.51444 0.52055 0.53148 0.54704 0.55729 0.56185 0.57590 0.58518 0.59603 0.60319 0.61034 0.61421 0.62543 0.64481 0.65366 0.66974 0.67680 0.68923 0.69245 0.71220 0.72525 0.72881 0.74743 0.75560 0.77092 0.77993 0.83589 0.87069 0.87945 0.88648 0.89907 0.90870 0.91870 0.92398 0.94455 0.95587 0.96672 0.97530 0.98110 0.99151 0.99882 1.02062 1.03759 1.06332 1.08313 1.09718 1.10854 1.13723 1.14336 1.14509 1.17227 1.17945 1.19356 1.22104 1.23834 1.25810 1.29003 1.32139 1.34023 1.36633 1.41715 1.46321 1.47646 1.59264 5.11611 5.15860 5.27273 5.89635 5.89688 5.91574 7.51973 8.66592 22.25819 22.30752 22.46840 22.48702 22.53995 22.56169 22.56634 22.57249 22.58649 22.62063 22.65365 22.67575 22.67781 22.70625 22.75715 22.76524 22.77472 22.80141 31.54394 191.79232 217.54063 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl S 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 -0.051267 0.225872 -0.253685 0.593363 0.506732 -0.412736 -0.438255 -0.575656 -0.328535 0.408628 0.404031 -0.520520 -0.330798 -0.611753 -0.274096 -0.433826 -0.423661 -0.263261 -0.248905 -0.244467 -0.243811 0.270392 0.270611 0.246121 0.251337 0.241045 0.289427 0.294430 0.245383 0.240293 0.243074 0.231085 0.235426 0.228569 0.229414 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 S N C C C C C C C C C C C C C C C C C C -0.051267 0.225872 -0.253685 0.593363 0.506732 -0.412736 0.102748 -0.329536 -0.328535 0.408628 0.404031 -0.269183 -0.089753 -0.027897 -0.028714 -0.193533 -0.180587 -0.032177 -0.013479 -0.015898 -0.014397 0.00000 1.01618993e-01 -1.41293628e-01 -2.66678117e-01 4.09160872e+02 -2.40073079e+01 2.52420347e+02 -1.16654515e+00 4.76633240e+00 9.99426622e+01 -6.3817 -1.7619 0.0016 0.0018 0.0020 5.6498 27.2574 34.5632 47.3850 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2261 34.5595 47.3424 73.4771 109.1658 138.2407 172.1852 188.5237 204.5231 227.0691 257.8485 270.4691 295.4090 305.7779 364.3607 370.4318 410.0496 431.8461 440.0430 462.0769 475.6328 480.9225 535.9117 551.0869 556.3086 582.8314 617.3890 627.7548 657.1343 689.7270 695.6494 717.3490 727.0701 749.6617 754.6339 774.4824 781.6990 790.2603 831.8619 840.8811 843.8635 877.3492 906.1727 915.0540 927.2383 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