Gaussian 09 GINC-KIMIK2025 CBGUSER 000256872 EM64L-G09RevD.01 23-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 327.1226999999998 0 1 AuxInfo=1/0/N:20,21,18,19,14,15,16,17,7,22,23,10,12,13,5,9,11,6,8,1,2,4,3/E:(5,6)(7,8)(10,11)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:43ClClNN2C3C3CC3C3CC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s8;s4s7;s3;s3;s3;s9;s9;s11s14;s11s15;s5;s6;s18;s19s20;s1s12;s2s13;s7;s7;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20646.inp" -scrdir="/scratch/" chk=000256872.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256872 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 35 35 14 14 12 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 1 1 1 1 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 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 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 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 R42 R43 R44 R45 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 22 23 23 22 23 11 12 13 8 10 6 7 18 8 19 10 24 25 9 14 15 26 27 16 17 22 28 29 23 30 31 16 32 17 33 34 35 20 36 21 37 21 38 39 40 41 42 43 1.7914 1.7874 1.4231 1.4891 1.4836 1.2966 1.4708 1.412 1.5025 1.4004 1.4897 1.3999 1.5408 1.1075 1.1125 1.4851 1.4025 1.4034 1.1151 1.1147 1.4132 1.4154 1.5325 1.1158 1.1135 1.5329 1.1178 1.1151 1.3931 1.0924 1.3914 1.0917 1.0879 1.0881 1.3979 1.088 1.3977 1.0914 1.3981 1.0894 1.0882 1.1058 1.1068 1.1051 1.108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 11 11 12 8 6 6 7 5 5 8 5 5 5 10 10 24 4 4 6 8 8 14 4 4 4 7 7 26 3 3 16 3 3 3 22 22 28 3 3 3 23 23 30 9 9 16 9 9 17 11 11 14 11 11 15 5 5 20 6 6 21 18 18 21 19 19 20 1 1 1 12 12 40 2 2 2 13 13 42 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 22 22 22 23 23 23 23 23 23 12 13 13 10 7 18 18 8 19 19 10 24 25 24 25 25 6 9 9 14 15 15 7 26 27 26 27 27 16 17 17 22 28 29 28 29 29 23 30 31 30 31 31 16 32 32 17 33 33 14 34 34 15 35 35 20 36 36 21 37 37 21 38 38 20 39 39 12 40 41 40 41 41 13 42 43 42 43 43 118.8973 118.8194 114.2971 120.0455 119.4014 119.8034 120.7856 117.6938 119.7094 122.5603 112.2146 111.1491 108.4452 109.545 109.6874 105.5729 123.5765 117.993 118.4304 120.407 120.2584 119.3183 114.8741 108.2563 106.5545 110.4427 109.9262 106.383 120.7422 120.1329 118.9603 107.6144 112.1471 111.164 110.3989 109.9793 105.5562 112.9396 108.744 108.6896 110.1712 110.5033 105.5039 120.645 119.5531 119.8005 120.6509 119.6856 119.6628 120.2086 120.9589 118.8317 120.2098 120.6954 119.091 119.9957 120.1693 119.8346 120.1916 119.9928 119.8148 120.2711 119.783 119.9454 120.0155 119.91 120.0744 107.9195 108.1778 108.1996 112.1597 112.2639 107.9771 108.0198 107.9582 108.0786 112.5922 112.116 107.9086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 10 10 8 8 8 7 7 18 18 6 6 6 18 18 18 6 6 7 7 5 5 19 19 5 5 8 8 5 5 5 24 24 24 25 25 25 4 4 6 6 8 8 15 15 8 8 14 14 3 3 17 17 3 3 16 16 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 9 9 32 32 9 9 33 33 5 5 36 36 6 6 37 37 18 18 38 38 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 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 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 8 10 10 10 6 6 6 6 7 7 7 7 7 7 18 18 18 18 8 8 8 8 19 19 19 19 10 10 10 10 10 10 10 10 10 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 16 17 16 17 22 28 29 22 28 29 23 30 31 23 30 31 6 9 7 26 27 8 19 8 19 10 24 25 10 24 25 20 36 20 36 4 9 4 9 21 37 21 37 4 26 27 4 26 27 4 26 27 14 15 14 15 16 32 16 32 17 33 17 33 14 34 14 34 15 35 15 35 1 40 41 1 40 41 1 40 41 2 42 43 2 42 43 2 42 43 11 34 11 34 11 35 11 35 21 38 21 38 20 39 20 39 19 39 19 39 15.8404 -168.8696 162.9929 -21.7171 -97.038 24.5668 142.4755 114.3888 -124.0064 -6.0977 -70.1757 52.4417 166.8213 78.4237 -158.9589 -44.5793 1.1016 -178.9926 26.9276 -97.0127 148.914 -1.887 -179.7431 179.2269 1.3708 27.857 150.9127 -93.463 -153.2681 -30.2124 85.4119 -0.7129 179.4991 -179.5833 0.6287 -14.7293 165.3653 163.0614 -16.844 -1.1516 178.5371 -178.8993 0.7894 -40.0857 82.6882 -160.227 -164.04 -41.2661 75.8187 80.5186 -156.7075 -39.6227 -54.8584 123.6634 125.0523 -56.4258 179.5126 -0.0433 0.9769 -178.579 -179.1602 0.5418 -0.6223 179.0797 175.1996 -5.117 -0.1449 179.5385 -174.8778 4.4018 0.4957 179.7753 179.7939 -61.1465 60.6451 57.106 176.1657 -62.0427 -58.9755 60.0842 -178.1242 179.9472 -60.9399 60.9713 58.1299 177.2428 -60.846 -58.0636 61.0494 -177.0395 -0.5942 179.7157 178.9606 -0.7295 -0.1117 -179.4028 -179.8138 0.8951 -0.1693 -179.9316 179.6193 -0.1429 0.2725 -179.8454 -179.4168 0.4654 0.3941 -179.4879 -179.844 0.274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 258 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 43 43 43 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= 17391 NPrTT= 86446 LenC2= 14127 LenP2D= 43516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.13D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00325 0.00331 0.00383 0.00577 0.00735 0.00796 0.01016 0.01210 0.01505 0.01616 0.01697 0.01776 0.01918 0.01933 0.01946 0.02007 0.02052 0.02089 0.02095 0.02101 0.02103 0.02112 0.02116 0.02121 0.02129 0.02140 0.02514 0.03002 0.04088 0.04211 0.04364 0.04618 0.04692 0.05401 0.05455 0.05480 0.05652 0.05721 0.05729 0.06230 0.08733 0.08956 0.09056 0.09205 0.11597 0.12372 0.12678 0.12756 0.14767 0.15845 0.15953 0.15996 0.15999 0.16000 0.16004 0.16015 0.16025 0.16098 0.16099 0.16129 0.18595 0.20169 0.21155 0.21978 0.22005 0.22202 0.22265 0.22323 0.22678 0.23016 0.23622 0.24206 0.24717 0.24909 0.24989 0.25202 0.26651 0.27037 0.27443 0.29057 0.29223 0.29910 0.31559 0.31725 0.32057 0.32067 0.32139 0.32157 0.32303 0.32480 0.32803 0.32866 0.32979 0.33041 0.33120 0.33295 0.33563 0.34319 0.34548 0.34574 0.34667 0.34770 0.34890 0.34907 0.35034 0.35080 0.35248 0.37147 0.39209 0.40195 0.41120 0.42255 0.42487 0.42845 0.44494 0.44748 0.45640 0.45793 0.45897 0.46515 0.47423 0.48538 0.65008 RFO step: Lambda=-8.15072848D-07. 1 2 3 0.00193664 0.00000191 0.00000000 0.00000104 0.00000049 0.00000049 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 R42 R43 R44 R45 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 A73 A74 A75 A76 A77 A78 A79 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 3.57391 3.57433 2.67141 2.78379 2.78303 2.50085 2.81167 2.70199 2.87027 2.66654 2.83807 2.68310 2.92143 2.08819 2.09823 2.82095 2.68378 2.68319 2.10228 2.08589 2.70403 2.69924 2.91142 2.08633 2.08703 2.91166 2.08706 2.08698 2.65212 2.06848 2.65893 2.06969 2.06737 2.06735 2.67332 2.07246 2.66834 2.06832 2.67170 2.07084 2.07036 2.07918 2.07718 2.07893 2.07718 2.12120 2.11684 2.04514 2.04871 2.04495 2.08957 2.14841 2.05538 2.07940 2.14625 1.89809 1.94045 1.92020 1.93808 1.89347 1.87301 2.13308 2.04178 2.10821 2.09167 2.14325 2.04647 1.96245 1.89854 1.87558 1.91698 1.93544 1.87203 2.11924 2.11664 2.04730 1.93506 1.93747 1.90554 1.92013 1.90395 1.85986 1.93501 1.93588 1.90700 1.91922 1.90416 1.86083 2.12573 2.05903 2.09841 2.12290 2.09124 2.06834 2.11126 2.10767 2.06425 2.11238 2.10875 2.06196 2.10608 2.08335 2.09368 2.10644 2.08651 2.09001 2.09109 2.09475 2.09721 2.09292 2.09348 2.09677 1.90828 1.84751 1.84964 1.95994 1.96262 1.92875 1.90798 1.84729 1.85024 1.96038 1.96269 1.92816 0.04576 -3.09395 -3.09872 0.04476 -1.47744 0.66239 2.70767 1.66692 -2.47643 -0.43115 -1.47344 0.66409 2.71050 1.66539 -2.48027 -0.43385 0.04020 -3.11815 0.65112 -1.47611 2.78571 -0.00126 -3.07457 3.11671 0.04341 0.63834 2.77747 -1.43324 -2.47878 -0.33965 1.73283 -0.01859 3.13575 3.09793 -0.03092 -0.39227 2.76671 2.67822 -0.44599 -0.03623 3.08239 -3.10578 0.01283 -0.96944 1.14728 -3.06980 -3.10999 -0.99327 1.07282 1.11887 -3.04759 -0.98150 -0.50170 2.57375 2.62338 -0.58435 3.10332 -0.03311 0.02426 -3.11217 -3.08448 0.01612 -0.00742 3.09318 -3.14072 0.00338 -0.00094 -3.14003 -3.12588 0.03092 0.01752 -3.10887 3.13109 -1.10688 1.08161 0.98123 3.02644 -1.06825 -1.05307 0.99214 -3.10255 3.12134 -1.11683 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0.00019 0.00079 0.00049 -0.00021 0.00036 -0.00034 -0.00020 -0.00036 0.00001 -0.00015 -0.00022 -0.00020 -0.00014 -0.00011 -0.00012 0.00016 0.00042 0.00070 0.00013 -0.00015 0.00010 -0.00017 3.57411 3.57466 2.67125 2.78375 2.78298 2.50107 2.81169 2.70189 2.87023 2.66645 2.83777 2.68303 2.92122 2.08825 2.09807 2.82116 2.68374 2.68327 2.10223 2.08603 2.70389 2.69926 2.91152 2.08636 2.08711 2.91190 2.08691 2.08700 2.65203 2.06841 2.65879 2.06965 2.06741 2.06732 2.67322 2.07246 2.66820 2.06831 2.67164 2.07078 2.07033 2.07915 2.07718 2.07894 2.07716 2.12054 2.11720 2.04544 2.04875 2.04508 2.08960 2.14825 2.05563 2.07934 2.14609 1.89822 1.94044 1.91991 1.93770 1.89380 1.87323 2.13301 2.04180 2.10828 2.09174 2.14342 2.04627 1.96288 1.89795 1.87551 1.91729 1.93537 1.87197 2.11876 2.11725 2.04717 1.93468 1.93764 1.90599 1.91993 1.90368 1.86012 1.93490 1.93583 1.90732 1.91922 1.90406 1.86079 2.12582 2.05903 2.09833 2.12301 2.09129 2.06817 2.11137 2.10765 2.06416 2.11241 2.10893 2.06174 2.10615 2.08331 2.09366 2.10647 2.08651 2.08997 2.09097 2.09477 2.09731 2.09299 2.09339 2.09679 1.90812 1.84734 1.84938 1.95975 1.96306 1.92907 1.90802 1.84709 1.84991 1.96027 1.96281 1.92861 0.04740 -3.09237 -3.09854 0.04488 -1.47694 0.66248 2.70846 1.66882 -2.47494 -0.42896 -1.47210 0.66531 2.71184 1.66533 -2.48045 -0.43392 0.04017 -3.11630 0.65052 -1.47698 2.78524 -0.00131 -3.07490 3.11672 0.04312 0.63773 2.77647 -1.43416 -2.47943 -0.34069 1.73186 -0.01828 3.13597 3.09829 -0.03065 -0.39182 2.76520 2.67898 -0.44718 -0.03603 3.08205 -3.10591 0.01216 -0.96849 1.14800 -3.06901 -3.10888 -0.99240 1.07378 1.11974 -3.04696 -0.98079 -0.50239 2.57365 2.62456 -0.58259 3.10315 -0.03315 0.02353 -3.11277 -3.08447 0.01590 -0.00684 3.09354 -3.14087 0.00395 -0.00103 -3.13940 -3.12588 0.03109 0.01746 -3.10875 3.13046 -1.10795 1.08115 0.98079 3.02556 -1.06852 -1.05356 0.99121 -3.10287 3.12157 -1.11690 1.07181 0.97454 3.01925 -1.07523 -1.06043 0.98428 -3.11019 -0.01989 3.11856 3.11630 -0.02844 -0.01369 3.11294 -3.11459 0.01203 -0.01438 -3.13809 3.11448 -0.00923 0.00367 3.13997 -3.11436 0.02194 0.02176 -3.11453 -3.13774 0.00915 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000281 0.000044 0.009649 0.001937 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.837885e-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 R42 R43 R44 R45 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 22 23 23 22 23 11 12 13 8 10 6 7 18 8 19 10 24 25 9 14 15 26 27 16 17 22 28 29 23 30 31 16 32 17 33 34 35 20 36 21 37 21 38 39 40 41 42 43 1.8912 1.8915 1.4136 1.4731 1.4727 1.3234 1.4879 1.4298 1.5189 1.4111 1.5018 1.4198 1.546 1.105 1.1103 1.4928 1.4202 1.4199 1.1125 1.1038 1.4309 1.4284 1.5407 1.104 1.1044 1.5408 1.1044 1.1044 1.4034 1.0946 1.407 1.0952 1.094 1.094 1.4147 1.0967 1.412 1.0945 1.4138 1.0958 1.0956 1.1003 1.0992 1.1001 1.0992 -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 = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 11 11 12 8 6 6 7 5 5 8 5 5 5 10 10 24 4 4 6 8 8 14 4 4 4 7 7 26 3 3 16 3 3 3 22 22 28 3 3 3 23 23 30 9 9 16 9 9 17 11 11 14 11 11 15 5 5 20 6 6 21 18 18 21 19 19 20 1 1 1 12 12 40 2 2 2 13 13 42 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 22 22 22 23 23 23 23 23 23 12 13 13 10 7 18 18 8 19 19 10 24 25 24 25 25 6 9 9 14 15 15 7 26 27 26 27 27 16 17 17 22 28 29 28 29 29 23 30 31 30 31 31 16 32 32 17 33 33 14 34 34 15 35 35 20 36 36 21 37 37 21 38 38 20 39 39 12 40 41 40 41 41 13 42 43 42 43 43 121.5358 121.286 117.178 117.3824 117.1671 119.7236 123.0946 117.7647 119.1409 122.9713 108.7525 111.1796 110.0196 111.0437 108.4877 107.3157 122.2165 116.9852 120.7913 119.8441 122.7993 117.2538 112.4399 108.7781 107.4628 109.8349 110.8928 107.2593 121.4236 121.2745 117.3019 110.8709 111.0091 109.1796 110.0151 109.0884 106.5619 110.8677 110.9179 109.2629 109.9633 109.1006 106.6176 121.7956 117.9735 120.2302 121.6334 119.8191 118.5071 120.9661 120.7607 118.273 121.0304 120.8223 118.1418 120.6695 119.3674 119.9591 120.6901 119.5483 119.7485 119.8104 120.0204 120.1613 119.9156 119.9478 120.1358 109.3366 105.8545 105.9766 112.2965 112.45 110.5093 109.3189 105.8422 106.0109 112.3215 112.454 110.4757 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0003|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 10 10 8 8 8 7 7 18 18 6 6 6 18 18 18 6 6 7 7 5 5 19 19 5 5 8 8 5 5 5 24 24 24 25 25 25 4 4 6 6 8 8 15 15 8 8 14 14 3 3 17 17 3 3 16 16 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 9 9 32 32 9 9 33 33 5 5 36 36 6 6 37 37 18 18 38 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 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 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 8 10 10 10 6 6 6 6 7 7 7 7 7 7 18 18 18 18 8 8 8 8 19 19 19 19 10 10 10 10 10 10 10 10 10 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 16 17 16 17 22 28 29 22 28 29 23 30 31 23 30 31 6 9 7 26 27 8 19 8 19 10 24 25 10 24 25 20 36 20 36 4 9 4 9 21 37 21 37 4 26 27 4 26 27 4 26 27 14 15 14 15 16 32 16 32 17 33 17 33 14 34 14 34 15 35 15 35 1 40 41 1 40 41 1 40 41 2 42 43 2 42 43 2 42 43 11 34 11 34 11 35 11 35 21 38 21 38 20 39 20 39 19 39 19 2.6218 -177.2702 -177.5434 2.5646 -84.651 37.9521 155.1381 95.5076 -141.8893 -24.7033 -84.4219 38.0493 155.3005 95.4199 -142.1089 -24.8577 2.3034 -178.6567 37.3067 -84.5746 159.6097 -0.0724 -176.1597 178.5746 2.4874 36.5741 159.137 -82.1187 -142.0234 -19.4605 99.2837 -1.065 179.6652 177.4982 -1.7716 -22.4754 158.5206 153.4508 -25.5532 -2.0757 176.6078 -177.9484 0.7351 -55.5446 65.7345 -175.8869 -178.1895 -56.9104 61.4682 64.1067 -174.6142 -56.2355 -28.7456 147.4651 150.3088 -33.4805 177.8071 -1.8971 1.3898 -178.3144 -176.7278 0.9236 -0.4249 177.2264 -179.9502 0.1936 -0.0541 -179.9103 -179.1 1.7714 1.0038 -178.1249 179.3984 -63.4196 61.9716 56.2203 173.4022 -61.2065 -60.3364 56.8455 -177.7632 178.8398 -63.9897 61.3795 55.8154 172.9859 -61.6449 -60.7861 56.3845 -178.2463 -1.1675 178.6922 178.5302 -1.6101 -0.7724 178.379 -178.4535 0.6978 -0.8111 -179.7878 178.4544 -0.5223 0.2168 179.8976 -178.4641 1.2168 1.2396 -178.4407 -179.7852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 327.1226999999998 AuxInfo=1/0/N:20,21,18,19,14,15,16,17,7,22,23,10,12,13,5,9,11,6,8,1,2,4,3/E:(5,6)(7,8)(10,11)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:43ClClNN2C3C3CC3C3CC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s8;s4s7;s3;s3;s3;s9;s9;s11s14;s11s15;s5;s6;s18;s19s20;s1s12;s2s13;s7;s7;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.113373 0.000000 4.022551 4.061683 0.000000 8.908491 8.830086 6.445522 0.000000 10.701108 10.109028 7.917070 2.883536 0.000000 9.347787 8.966029 6.554504 2.457055 1.412034 0.000000 11.226534 10.541372 8.513509 2.538507 1.502463 2.516795 0.000000 8.433939 8.218338 5.724394 1.296649 2.483604 1.489712 2.842316 0.000000 7.112080 6.925052 4.239401 2.386315 3.816823 2.555653 4.299300 1.485104 0.000000 10.294346 10.170223 7.902527 1.470810 2.526292 2.857232 1.540847 2.398817 3.759364 0.000000 4.877446 4.770000 1.423072 5.038545 6.534504 5.188199 7.095072 4.304140 2.819105 6.489023 0.000000 2.692048 4.771370 1.489127 7.144133 8.914844 7.558468 9.410109 6.592897 5.143324 8.606979 2.508134 0.000000 4.960865 2.690645 1.483587 7.340127 8.635019 7.321723 9.242699 6.584152 5.135841 8.770538 2.502324 2.497319 0.000000 5.961589 6.987966 3.735589 3.006601 4.904254 3.665222 5.276672 2.506182 1.402494 4.419877 2.432892 4.279225 4.927560 0.000000 7.220006 5.855255 3.730540 3.487720 4.380853 3.138182 5.006830 2.505136 1.403444 4.765184 2.433354 4.939481 4.276726 2.421625 0.000000 4.716441 6.037536 2.465388 4.333469 6.161375 4.848804 6.603348 3.788316 2.428917 5.776516 1.413161 2.887341 3.790420 1.393132 2.799998 0.000000 6.242240 4.668783 2.459849 4.679276 5.750407 4.461534 6.386350 3.786154 2.428299 6.043677 1.415414 3.804064 2.889149 2.799679 1.391385 2.436686 0.000000 11.680610 10.999412 8.877660 4.277946 1.400383 2.433215 2.524334 3.776798 4.978360 3.794409 7.549955 9.944168 9.531641 6.078597 5.367274 7.271656 6.685170 0.000000 9.082834 8.833044 6.305136 3.709535 2.431627 1.399885 3.802590 2.534485 2.975154 4.230122 5.073220 7.387219 7.029951 3.980431 3.217545 4.917544 4.321924 2.801995 0.000000 11.461526 10.875622 8.683279 5.095189 2.423306 2.801123 3.805735 4.289830 5.196295 4.909136 7.459792 9.803779 9.295873 6.265455 5.401297 7.308229 6.579678 1.397869 2.421477 0.000000 10.220441 9.843893 7.479087 4.869447 2.802766 2.425141 4.305147 3.808617 4.366889 5.085031 6.330283 8.603708 8.110323 5.360722 4.471272 6.253609 5.508397 2.424709 1.397730 1.398132 0.000000 1.791389 5.950536 2.438719 7.773294 9.318097 7.927486 9.960265 7.124001 5.731791 9.191300 3.332325 1.532534 3.487664 4.772587 5.654682 3.463035 4.612855 10.238356 7.562719 9.949567 8.674010 0.000000 5.757337 1.787365 2.514674 7.407256 8.952942 7.744145 9.346823 6.847809 5.479508 8.811535 3.163868 3.212843 1.532898 5.345630 4.614965 4.328315 3.375850 9.951957 7.693792 9.898222 8.839719 4.551393 0.000000 12.142011 11.648118 9.565850 3.456674 2.164386 3.396486 1.107471 3.853306 5.332620 2.177722 8.145470 10.426275 10.329485 6.228337 6.088907 7.585547 7.468902 2.687860 4.559424 4.061580 4.824431 10.920386 10.449461 0.000000 11.637115 10.258558 8.656671 2.973171 2.133683 3.045371 1.112451 3.271152 4.587727 2.183275 7.262183 9.631725 9.230734 5.693537 5.051414 6.936676 6.413886 2.994816 4.289240 4.248402 4.772670 10.317636 9.194086 1.767919 0.000000 10.356660 10.930385 8.340446 2.105809 2.983036 3.318342 2.194999 2.961302 4.268414 1.115139 6.947372 8.921993 9.340654 4.677397 5.440115 6.059312 6.667259 4.087749 4.560579 5.148070 5.342945 9.364942 9.481323 2.415676 3.084309 0.000000 10.780716 10.388398 8.389427 2.083329 3.459879 3.854316 2.188071 3.224583 4.426795 1.114746 7.004028 9.038562 9.198006 5.017997 5.357702 6.305508 6.576897 4.673236 5.248385 5.872295 6.111483 9.751688 9.060389 2.627073 2.402885 1.785341 0.000000 2.859510 5.337027 2.171508 6.635920 8.688440 7.388189 9.029869 6.268620 4.897844 8.080854 2.650486 1.115849 3.288060 3.864561 4.943341 2.557072 4.012161 9.814489 7.405433 9.817117 8.700409 2.187667 3.644345 10.018790 9.276798 8.348932 8.432276 0.000000 2.869470 4.306172 2.157470 8.042905 9.864095 8.522578 10.317238 7.532126 6.074167 9.511500 3.366439 1.113497 2.524343 5.278445 5.744665 3.902325 4.517113 10.903650 8.366777 10.770620 9.572958 2.180521 2.962742 11.354051 10.464876 9.877786 9.872405 1.775226 0.000000 5.801946 2.865976 2.125185 7.276182 8.211863 6.923381 8.936982 6.385554 5.009272 8.648203 2.731445 3.416719 1.117835 5.072507 3.941489 4.129124 2.608739 8.990124 6.503858 8.657306 7.467649 4.179327 2.186566 10.019922 8.887152 9.268120 9.140816 4.205994 3.591622 0.000000 4.655798 2.869515 2.122401 8.373963 9.637302 8.297748 10.295524 7.599340 6.135790 9.813344 3.408805 2.633592 1.115057 5.819295 5.318587 4.585080 3.927872 10.491535 7.908900 10.173603 8.934602 3.340220 2.188722 11.373948 10.314521 10.338529 10.262589 3.614150 2.343110 1.777434 0.000000 6.209391 7.973674 4.617484 2.865186 4.976262 3.893573 5.193421 2.713164 2.161371 4.132171 3.422240 4.909048 5.896296 1.092360 3.410893 2.155616 3.891916 6.179246 4.363058 6.479422 5.695175 5.263810 6.284094 6.028023 5.758504 4.154347 4.717486 4.329459 5.920184 6.115042 6.734260 0.000000 8.249549 6.139040 4.608372 3.714903 4.014075 2.961320 4.696572 2.713130 2.163078 4.770465 3.421484 5.909406 4.907712 3.411052 1.091669 3.891648 2.152004 4.865740 3.038126 4.898788 4.101428 6.636718 5.151886 5.771322 4.573150 5.570283 5.346478 5.971669 6.647446 4.383943 5.949420 4.312087 0.000000 3.872002 6.463235 2.717456 5.040326 7.021371 5.737399 7.402842 4.646831 3.405111 6.442211 2.182247 2.539359 4.153776 2.141500 3.887672 1.087880 3.432240 8.140328 5.805060 8.179757 7.118251 2.930389 4.705734 8.332932 7.804569 6.590786 6.930031 1.972472 3.566100 4.696242 4.759954 2.460667 4.979283 0.000000 6.689230 3.954171 2.702684 5.569949 6.372071 5.148086 7.060130 4.647200 3.406726 6.871129 2.181693 4.166016 2.546616 3.887659 2.142929 3.430417 1.088114 7.189275 4.885258 6.989196 5.916416 5.008234 3.009784 8.147672 6.967708 7.570320 7.373335 4.574616 4.681602 1.934998 3.553547 4.979869 2.460733 4.346198 0.000000 12.714247 11.915556 9.912405 4.934150 2.162428 3.421679 2.738653 4.645064 5.936421 4.161773 8.568397 10.971657 10.546223 7.029774 6.343842 8.264065 7.685400 1.087963 3.889938 2.156600 3.408547 11.295209 10.900435 2.494368 3.096162 4.404007 4.890804 10.803940 11.923302 10.002647 11.524059 7.063365 5.792519 9.120745 8.170759 0.000000 8.107520 8.105917 5.371305 4.033540 3.422447 2.162983 4.678029 2.764739 2.632352 4.850216 4.226361 6.450288 6.134039 3.448118 2.733974 4.157021 3.587023 3.893377 1.091445 3.409344 2.159143 6.550001 6.931990 5.507403 5.135565 5.160578 5.835690 6.555528 7.434922 5.625104 6.955793 3.977999 2.815638 5.027469 4.167748 4.981298 0.000000 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3.448753 2.178677 4.692132 2.793972 2.778995 4.778993 4.579929 6.922373 6.258985 3.876457 2.652867 4.633094 3.676330 3.915497 1.094508 3.436498 2.173813 7.050677 6.988680 5.551226 5.098296 4.836150 5.825165 7.108818 7.847388 5.596336 7.111069 4.463942 2.427487 5.586890 4.133957 5.011965 0.000000 13.071907 11.381111 9.951971 6.207943 3.445766 3.937631 4.753630 5.437996 6.373538 5.820283 8.706437 11.163310 10.256954 7.658173 6.359480 8.705038 7.587810 2.180211 3.440384 1.095839 2.180952 11.388250 10.684505 4.819312 5.281635 5.736304 6.788121 11.265408 12.047713 9.501915 11.173063 7.955174 5.591802 9.668129 7.808323 2.510602 4.342955 0.000000 11.093480 9.555873 8.055778 5.860095 3.932824 3.451374 5.449224 4.741232 5.148790 6.060386 6.946336 9.275675 8.266755 6.342061 4.878276 7.126972 5.865339 3.441389 2.176851 2.180473 1.095590 9.350538 8.910400 5.956876 5.949545 5.973966 7.150334 9.549597 10.139529 7.423120 9.078960 6.841228 4.224929 8.085605 6.015570 4.348118 2.502123 2.514451 0.000000 2.433983 5.716023 2.800330 8.315955 9.960507 8.556570 10.508186 7.689705 6.277055 9.756757 3.762665 2.206909 3.238052 5.474872 5.978593 4.201535 4.848474 10.917574 8.245108 10.668651 9.389110 1.100256 4.593189 11.561382 10.578972 9.935236 10.292153 3.109217 2.518424 3.664635 2.743300 6.080150 6.860381 3.886668 5.074294 11.974799 7.241613 11.568363 9.390829 0.000000 2.435033 6.659185 2.790860 6.876734 8.769284 7.409025 9.192151 6.411518 5.106276 8.285620 3.120525 2.208002 3.888628 4.086064 5.188512 2.947853 4.362816 9.818174 7.277880 9.716015 8.520967 1.099199 5.175361 10.209608 9.346339 8.394604 8.773925 2.561364 3.103224 4.261670 3.879931 4.497714 6.193636 2.438761 4.961329 10.841651 6.353987 10.676458 8.672546 1.807278 0.000000 5.711578 2.433916 2.804894 8.304199 9.727396 8.556289 10.061267 7.684027 6.289767 9.719128 3.764631 3.240841 2.207228 5.984475 5.477399 4.854477 4.194693 10.713018 8.549421 10.688669 9.668019 4.594789 1.100121 11.156600 9.638926 10.377436 10.085740 3.667312 2.742767 3.108974 2.516190 6.867169 6.037316 5.072200 3.862369 11.635861 7.845824 11.591546 9.873816 4.702582 5.308656 0.000000 6.650364 2.435722 2.786163 7.158905 8.214980 7.099678 8.640081 6.401103 5.103682 8.497895 3.108999 3.881467 2.208165 5.175031 4.077220 4.350003 2.931741 9.115897 7.066849 9.070407 8.109589 5.170589 1.099198 9.723472 8.189963 9.199630 8.953338 4.251576 3.871712 2.563721 3.103546 6.170894 4.441035 4.940087 2.406726 10.020747 6.457677 9.942225 8.340857 5.303008 5.576774 1.806798 0.000000 0.3009709 0.0878885 0.0743621 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= 263 263 263 263 264 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 86446 LenC2= 13992 LenP2D= 43021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.10D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 263 263 263 263 263 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1764.00957123285 -1764.11364328270 -0.104072049846 -1764.27731935450 -0.163676071805 -1764.26977621670 0.007543137799 -1764.29626883976 -0.026492623058 -1764.30426608127 -0.007997241504 -1764.30430842806 -0.000042346797 -1764.30435574376 -0.000047315700 -1764.30438539277 -0.000029649004 -1764.30438229352 0.000003099248 -1764.30438630076 -0.000004007245 -1764.30438625805 0.000000042710 -1764.30438631593 -0.000000057871 -1764.30438631798 -0.000000002058 -1764.30438631808 -0.000000000099 -1764.30438631805 0.000000000033 -1764.30438631805 -0.000000000004 -1764.30438632 17 1.758184276764e+03 -8.176782175993e+03 2.639758824130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.35787819e-01 -1.72555539e-01 5.93805647e-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 39 40 41 42 43 17 17 7 7 6 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 1 1 1 1 0.022439788 -0.017136272 -0.026568588 0.017325603 0.022200978 0.025815397 0.010646534 0.015069648 -0.008969776 0.002902358 0.007429682 -0.021233127 -0.008477305 0.000636139 -0.001896482 0.002026828 0.006907223 -0.008276013 -0.005778452 0.010534234 -0.003964400 0.001350969 -0.004743959 0.013767696 -0.010099803 0.000163221 -0.004302214 -0.004225462 0.003950115 -0.006358792 0.013962174 -0.007033829 0.007096349 -0.006178569 0.001807913 0.004338450 -0.006095146 -0.014983554 0.007976493 -0.002449909 -0.000617950 -0.007006990 -0.004007471 0.001087938 0.005365742 0.003455122 -0.002130545 -0.003872226 0.003467715 0.002497232 0.003819174 -0.002343939 0.000931766 -0.001428827 0.009020054 -0.005550761 0.004500061 -0.008343152 -0.003545121 0.008842924 0.003981876 -0.006731260 0.006565173 -0.016918352 0.005205707 0.020357109 -0.015936371 -0.009875148 -0.025462601 0.000562076 -0.000258468 0.001161256 0.001645950 -0.000468261 -0.001269826 0.002005548 0.001157592 0.001735245 -0.000839782 -0.005682753 0.001835357 0.001784990 -0.001877018 0.005764667 -0.004860614 -0.002902323 0.002813428 0.006942132 0.001649469 -0.006024847 -0.004676107 0.003838118 -0.003031041 -0.001599704 0.000073010 -0.001012769 -0.001385672 0.001164887 0.001978314 0.001165532 -0.002927915 -0.001888345 0.000222948 0.001955561 0.002504293 -0.005240885 0.002224313 -0.001337902 0.002001033 -0.000333357 -0.000335221 -0.002985255 -0.001600711 0.003125007 0.001115913 -0.003366114 0.003627417 -0.000607608 0.003392576 -0.002458315 0.002573049 0.003760058 -0.000257326 -0.000449276 -0.002209943 0.002092240 0.002900641 -0.003662122 0.001873838 0.026568588 0.007923571 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1764.32386086912 -1764.32391551827 -0.000054649142 -1764.32401086898 -0.000095350714 -1764.32400301806 0.000007850917 -1764.32401244858 -0.000009430518 -1764.32401247721 -0.000000028627 -1764.32401265568 -0.000000178472 -1764.32401267147 -0.000000015795 -1764.32401267251 -0.000000001032 -1764.32401267256 -0.000000000050 -1764.32401267261 -0.000000000055 -1764.32401267 11 1.757347847851e+03 -8.118338703689e+03 2.610961959259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V -100.695488 -100.694974 -14.045113 -13.983515 -9.966348 -9.966049 -9.960993 -9.960926 -9.960521 -9.944656 -9.921165 -9.919319 -9.918470 -9.913687 -9.911307 -9.910635 -9.910406 -9.910148 -9.908686 -9.908180 -9.907661 -9.904588 -9.904490 -9.174088 -9.173571 -6.999773 -6.999268 -6.986313 -6.986050 -6.985792 -6.985525 -0.891447 -0.846724 -0.783388 -0.782898 -0.779863 -0.769317 -0.719521 -0.703759 -0.699207 -0.685825 -0.676755 -0.664187 -0.639848 -0.593970 -0.591536 -0.576119 -0.565468 -0.549347 -0.543478 -0.523172 -0.497344 -0.481331 -0.469260 -0.461010 -0.438952 -0.435574 -0.426289 -0.424429 -0.417859 -0.416623 -0.401713 -0.395882 -0.387451 -0.383334 -0.381373 -0.376643 -0.367893 -0.359600 -0.358592 -0.356978 -0.347747 -0.342939 -0.340564 -0.334702 -0.328461 -0.323732 -0.314057 -0.301453 -0.292168 -0.288661 -0.266347 -0.264174 -0.260624 -0.260030 -0.252215 -0.231179 -0.227709 -0.213888 -0.190755 -0.178480 -0.079530 -0.047328 -0.043433 -0.038677 -0.036526 -0.024331 0.018485 0.061066 0.062485 0.081761 0.087680 0.089804 0.095269 0.100229 0.106973 0.109279 0.110690 0.111963 0.114784 0.117841 0.125569 0.129866 0.141212 0.144057 0.151056 0.155092 0.158304 0.165760 0.168036 0.173105 0.177027 0.180428 0.188359 0.191378 0.193847 0.197739 0.206602 0.211273 0.214565 0.223110 0.228145 0.237627 0.239873 0.246169 0.249063 0.253145 0.262146 0.267409 0.277259 0.281081 0.284406 0.289885 0.298676 0.305634 0.308491 0.314499 0.319525 0.323627 0.334811 0.337723 0.344647 0.352045 0.354915 0.358557 0.360464 0.365348 0.367646 0.374502 0.377589 0.385687 0.388790 0.398944 0.404579 0.406151 0.407558 0.412889 0.420674 0.423924 0.427916 0.432494 0.437907 0.440348 0.449809 0.451939 0.461785 0.465240 0.483328 0.486077 0.499136 0.519235 0.524427 0.539951 0.545405 0.555368 0.559958 0.572578 0.586776 0.595390 0.612895 0.619197 0.623970 0.626732 0.631103 0.642400 0.654562 0.666993 0.680738 0.686064 0.704585 0.706243 0.708764 0.713726 0.721278 0.743416 0.757392 0.761287 0.783113 0.812256 0.820306 0.849862 0.865598 0.869073 0.886341 0.899353 0.910358 0.914518 0.925019 0.940797 0.945661 0.954824 0.966946 0.969526 0.988980 0.998167 1.002935 1.012288 1.031655 1.047733 1.070737 1.082938 1.087460 1.102258 1.103460 1.106418 1.119526 1.128736 1.140798 1.154012 1.160741 1.174301 1.212912 1.222464 1.251209 1.263698 1.277339 1.316539 1.318497 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0.02015 0.09626 0.02800 -0.02514 -0.00068 -0.03733 0.00597 -0.09840 -0.12844 0.01581 -0.09824 0.04901 0.02051 0.00542 0.01094 0.07438 0.00859 -0.00493 -0.00103 -0.00131 -0.00885 -0.05353 0.00906 0.02474 -0.02352 0.00076 -0.00332 -0.00145 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74383 1.22404 0.97398 1.01232 1.08177 0.92850 1.79497 1.80113 1.79127 0.22836 0.22789 0.22864 0.81964 0.89750 0.77277 0.82043 0.96273 0.74830 0.74383 1.22404 0.97398 1.01232 1.08166 0.92854 1.79967 1.80148 1.78623 0.22802 0.22787 0.22902 0.87918 0.90192 0.70875 0.91371 0.96911 0.64980 1.15910 0.83118 0.80526 0.73261 0.94112 1.18469 0.96289 0.04248 0.43081 0.07997 1.15984 0.83022 0.88661 0.78023 0.99055 0.84371 1.04870 0.08011 0.26557 0.16326 1.17440 0.81382 0.75494 0.41090 0.90198 0.79110 0.88322 -0.18276 0.10517 -0.02706 1.17433 0.81377 0.74691 0.49184 0.90119 0.82376 0.88374 -0.07189 0.09201 -0.00887 1.17423 0.81418 0.72003 0.67692 0.91955 0.90479 0.86225 0.24073 0.17988 0.09338 1.17442 0.81373 0.76421 0.45657 0.91714 0.75528 0.88452 -0.03269 0.23717 0.09446 1.17431 0.81386 0.74846 0.45227 0.89826 0.81523 0.90416 -0.11374 0.14609 -0.20650 1.17433 0.81422 0.73365 0.65065 0.79451 0.92905 0.91273 0.09674 0.21105 0.16994 1.17441 0.81406 0.76541 0.32984 0.82353 0.81117 0.92999 -0.09210 0.14159 -0.13920 1.17432 0.81424 0.73471 0.63314 0.89231 0.86720 0.88015 0.17278 0.05590 0.16404 1.17432 0.81424 0.73464 0.63356 0.93687 0.87147 0.83125 0.20114 0.06105 0.13254 1.17440 0.81392 0.75216 0.58870 0.92091 0.76111 0.92260 0.08480 0.21691 0.18814 1.17439 0.81390 0.75006 0.58388 0.92711 0.77546 0.90727 0.10363 0.22338 0.15797 1.17430 0.81405 0.74334 0.54997 0.92798 0.82207 0.89001 0.08751 0.25891 0.10101 1.17429 0.81406 0.74282 0.54474 0.91631 0.82615 0.89930 0.05601 0.25906 0.15234 1.17438 0.81402 0.75034 0.56557 0.91982 0.80978 0.88684 0.19686 0.21922 0.10325 1.17439 0.81395 0.75351 0.56383 0.92889 0.80549 0.87620 0.18813 0.19563 0.08212 1.17443 0.81413 0.75646 0.53017 0.91041 0.79533 0.89329 0.07263 0.16494 0.11865 1.17440 0.81414 0.75311 0.53341 0.89619 0.81298 0.89967 -0.00378 0.21221 0.16523 1.17449 0.81407 0.73685 0.77055 0.87159 0.89094 0.81481 0.22398 0.11217 0.17518 1.17449 0.81407 0.73688 0.77070 0.93507 0.89717 0.74509 0.26816 0.11633 0.12646 0.51195 0.26595 0.50793 0.26091 0.50841 0.27269 0.51570 0.25234 0.51241 0.23557 0.51366 0.23876 0.51247 0.23706 0.51372 0.23776 0.51131 0.21856 0.51635 0.22090 0.51788 0.25110 0.51814 0.25018 0.51609 0.24529 0.51573 0.21416 0.51588 0.25449 0.51586 0.25427 0.51074 0.22180 0.51084 0.19477 0.51070 0.22062 0.51087 0.19473 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 39 40 41 42 43 Cl Cl N N C 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 H H H H -0.058066 -0.059121 -0.170093 -0.048806 0.374279 0.153208 -0.585931 -0.064815 0.367602 -0.486874 0.441304 -0.388795 -0.391089 -0.423652 -0.417045 -0.369148 -0.385100 -0.440076 -0.382133 -0.230438 -0.257580 -0.584633 -0.584426 0.222104 0.231158 0.218903 0.231961 0.252024 0.247575 0.250468 0.248525 0.270128 0.262751 0.231021 0.231674 0.238623 0.270106 0.229624 0.229868 0.267452 0.294387 0.268674 0.294401 0.00000 -7.03160510e-01 -5.48517769e-02 5.47375653e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7873 -0.1394 1.3913 2.2692 -142.0670 -156.2985 -156.6977 -1.4239 -1.9057 -9.6351 9.6207 -4.6107 -5.0100 -1.4239 -1.9057 -9.6351 -444.0996 15.8037 -9.9872 -116.4465 40.3053 -1.4825 -156.9592 -15.0775 -4.9844 -42.6127 -14221.7203 -1672.3843 -2877.8338 280.1433 130.0237 292.9894 -579.6049 8.0421 -604.5825 -2889.4193 -3036.8350 -805.6106 -533.4850 64.1402 107.3092 0 -1764.3240127 5.228E-9 4.971E-5 7.1527679,-3.4279669,-3.724801,-1.0586635,-1.4168414,-7.163443 C01 [X(C19H20Cl2N2)] -0.7031605 -0.0548518 0.5473757 @ -0.000012898 0.000013368 0.000013984 0.000004799 0.000016909 0.000012573 -0.000049483 -0.000061183 0.000010378 -0.000073859 -0.000026476 -0.000145018 0.000042769 0.000008433 0.000055772 -0.000004560 0.000046163 -0.000096019 0.000033921 0.000046885 -0.000035046 -0.000029033 -0.000191183 0.000187807 -0.000006600 0.000111593 -0.000017110 -0.000083628 0.000068283 0.000132774 0.000051594 -0.000013041 -0.000015328 -0.000034932 0.000155952 -0.000014931 0.000002059 -0.000104903 -0.000004030 0.000065282 -0.000019421 0.000021122 0.000090380 -0.000022661 0.000030772 0.000017179 0.000061689 0.000065317 -0.000126324 0.000000747 -0.000028459 0.000033657 -0.000019554 -0.000005566 -0.000019088 0.000054521 0.000022126 -0.000002548 0.000000512 0.000013865 -0.000009032 0.000001920 -0.000072257 -0.000097537 -0.000046196 0.000016060 -0.000021048 0.000083419 -0.000055328 -0.000015163 -0.000026876 -0.000025410 -0.000008552 -0.000050300 0.000033771 0.000056306 -0.000001036 -0.000011233 0.000001758 0.000023183 -0.000043950 -0.000016189 -0.000033856 -0.000010090 0.000062739 -0.000015775 -0.000012179 0.000044138 -0.000009398 -0.000033909 0.000018008 0.000013695 0.000029149 0.000012381 -0.000004664 0.000022575 0.000023327 -0.000004379 -0.000000585 0.000029401 -0.000033734 -0.000007894 -0.000050891 0.000011882 -0.000014025 0.000007261 -0.000007864 -0.000000482 -0.000011887 -0.000022011 -0.000006758 0.000014599 0.000011245 -0.000015786 0.000011277 0.000017350 -0.000009140 0.000026211 0.000020514 -0.000006125 -0.000003218 -0.000024676 -0.000030144 0.000031747 -0.000020086 0.000007213 -0.000004323 -0.000008990 0.000041543 327.1226999999998 AuxInfo=1/0/N:20,21,18,19,14,15,16,17,7,22,23,10,12,13,5,9,11,6,8,1,2,4,3/E:(5,6)(7,8)(10,11)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:43ClClNN2C3C3CC3C3CC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s8;s4s7;s3;s3;s3;s9;s9;s11s14;s11s15;s5;s6;s18;s19s20;s1s12;s2s13;s7;s7;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000256872 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H20Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.1226999999998 0 1 AuxInfo=1/0/N:20,21,18,19,14,15,16,17,7,22,23,10,12,13,5,9,11,6,8,1,2,4,3/E:(5,6)(7,8)(10,11)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:43ClClNN2C3C3CC3C3CC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s8;s4s7;s3;s3;s3;s9;s9;s11s14;s11s15;s5;s6;s18;s19s20;s1s12;s2s13;s7;s7;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21327.inp" -scrdir="/scratch/" chk=000256872-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 000256872 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 35 35 14 14 12 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 1 1 1 1 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 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 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 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| 0.000182 0.000061 0.070601 0.022219 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.702549e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1985.7049178530 286 656 286 91 91 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 43 43 43 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 0 0 0 0 0 327.1226999999998 AuxInfo=1/0/N:20,21,18,19,14,15,16,17,7,22,23,10,12,13,5,9,11,6,8,1,2,4,3/E:(5,6)(7,8)(10,11)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:43ClClNN2C3C3CC3C3CC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s8;s4s7;s3;s3;s3;s9;s9;s11s14;s11s15;s5;s6;s18;s19s20;s1s12;s2s13;s7;s7;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.379604 0.000000 4.151739 4.151321 0.000000 8.814343 9.422245 6.468014 0.000000 10.985844 10.193511 8.050446 2.914288 0.000000 9.670430 9.035922 6.722851 2.475095 1.429830 0.000000 11.242314 10.805612 8.498938 2.521853 1.518880 2.516861 0.000000 8.536845 8.532870 5.793306 1.323395 2.510104 1.501843 2.823040 0.000000 7.226809 7.210736 4.301770 2.402627 3.855114 2.603703 4.261735 1.492783 0.000000 10.228871 10.752938 7.941997 1.487870 2.491327 2.809307 1.545952 2.403405 3.773415 0.000000 4.966282 4.956061 1.413647 5.088179 6.657148 5.338556 7.096982 4.379716 2.888152 6.552138 0.000000 2.807128 5.010593 1.473119 7.145030 9.073707 7.761293 9.385781 6.676049 5.226284 8.631026 2.519300 0.000000 5.006755 2.807115 1.472714 7.513193 8.720393 7.402437 9.306872 6.684485 5.219597 8.946799 2.515867 2.514123 0.000000 6.056475 7.298311 3.762864 2.863740 5.024779 3.841117 5.196882 2.520990 1.420193 4.334016 2.466518 4.334146 4.982037 0.000000 7.312712 6.032934 3.763608 3.658146 4.395381 3.115401 5.052714 2.557500 1.419882 4.910971 2.468219 4.987331 4.327243 2.424842 0.000000 4.817388 6.328510 2.480951 4.241290 6.292764 5.033046 6.534736 3.822405 2.467176 5.721838 1.430909 2.930905 3.833811 1.403442 2.810881 0.000000 6.334875 4.793099 2.476927 4.816483 5.802158 4.504823 6.419516 3.848546 2.468097 6.173366 1.428377 3.832552 2.920739 2.808961 1.407046 2.441870 0.000000 12.112322 10.919765 9.076976 4.310806 1.411072 2.456878 2.576557 3.811482 5.038618 3.745991 7.719552 10.183043 9.609958 6.275367 5.356267 7.486159 6.733775 0.000000 9.651111 8.715341 6.630351 3.733548 2.457137 1.419835 3.825013 2.567569 3.088841 4.163348 5.347534 7.767630 7.126322 4.329100 3.148894 5.292637 4.383029 2.821411 0.000000 12.091470 10.635347 8.996640 5.138553 2.455369 2.841804 3.868715 4.342301 5.299855 4.851011 7.715020 10.177403 9.384230 6.581150 5.364571 7.656189 6.639932 1.414660 2.446195 0.000000 10.923732 9.569037 7.856291 4.904117 2.837355 2.460947 4.354227 3.855994 4.488845 5.014675 6.634509 9.048377 8.203990 5.740455 4.405057 6.675806 5.571315 2.447177 1.412023 1.413803 0.000000 1.891233 6.009525 2.482104 7.602905 9.490523 8.124356 9.901540 7.113502 5.721098 9.053091 3.290275 1.540658 3.378170 4.748698 5.613640 3.443010 4.571916 10.544401 7.986673 10.432265 9.223338 0.000000 6.004495 1.891454 2.481833 7.871875 9.037120 7.841163 9.505654 7.109781 5.719944 9.265882 3.284496 3.377341 1.540786 5.607619 4.740965 4.568910 3.428773 9.938693 7.711914 9.818354 8.764148 4.596843 0.000000 12.257829 11.876377 9.597231 3.477574 2.177349 3.426268 1.105021 3.879572 5.342511 2.199519 8.192761 10.466729 10.406606 6.237588 6.136110 7.596041 7.512489 2.718592 4.604580 4.114054 4.880971 10.949936 10.601054 0.000000 11.306154 10.390942 8.358077 2.795773 2.166688 2.975649 1.110337 3.079815 4.329096 2.170585 6.996385 9.276976 9.102258 5.290187 4.965008 6.537758 6.271966 3.163833 4.287751 4.416033 4.869392 9.956396 9.123591 1.784457 0.000000 10.386768 11.390075 8.379377 2.125328 2.782622 3.080371 2.189681 2.877761 4.228492 1.112481 6.995199 9.012461 9.425293 4.686682 5.427858 6.085782 6.680275 3.829366 4.238016 4.823618 4.985303 9.254965 9.897228 2.522643 3.094546 0.000000 10.545729 11.289401 8.440446 2.101861 3.461980 3.861299 2.196691 3.271579 4.484556 1.103806 7.094303 9.016546 9.508153 4.836210 5.657741 6.171951 6.836863 4.657567 5.240858 5.856254 6.094704 9.507348 9.734972 2.563155 2.493400 1.784564 0.000000 2.945833 5.726185 2.134277 6.696403 8.888992 7.652516 9.026648 6.421708 5.055215 8.166183 2.712725 1.104036 3.370935 3.991868 5.059760 2.662418 4.094626 10.090963 7.855556 10.235612 9.201938 2.181027 3.951046 10.087935 8.890247 8.579624 8.433834 0.000000 2.970081 4.598462 2.111583 8.115417 10.005780 8.707112 10.308236 7.641488 6.180092 9.602281 3.384195 1.104407 2.571888 5.354520 5.811673 3.960430 4.557198 11.100642 8.694730 11.078494 9.945210 2.169383 3.148435 11.398020 10.126688 10.036072 9.955335 1.770237 0.000000 5.724444 2.941323 2.133088 7.419041 8.283713 6.953214 9.029750 6.440622 5.037840 8.794373 2.706813 3.371418 1.104425 5.048135 3.977533 4.092672 2.649621 9.049115 6.496666 8.689103 7.462502 3.953333 2.180768 10.111213 8.879395 9.227865 9.461991 4.230439 3.592894 0.000000 4.593180 2.974414 2.112269 8.459116 9.724631 8.377017 10.329684 7.652249 6.173387 9.908553 3.383170 2.573826 1.104381 5.809412 5.348055 4.562712 3.951698 10.600704 8.036945 10.320247 9.090250 3.150823 2.169633 11.427647 10.161468 10.334162 10.465463 3.593955 2.318917 1.771170 0.000000 6.309312 8.326597 4.649196 2.557286 5.111959 4.100099 5.057961 2.696789 2.161813 3.924534 3.458356 4.973753 5.958196 1.094594 3.412247 2.171327 3.903309 6.420402 4.777790 6.872187 6.161916 5.256409 6.586007 6.013609 5.256026 4.162651 4.289476 4.464820 6.008635 6.084749 6.722392 0.000000 8.337790 6.237470 4.631482 3.996608 3.984416 2.838881 4.822464 2.789867 2.182241 5.019561 3.447829 5.947734 4.940360 3.425043 1.095231 3.905550 2.156452 4.747977 2.710887 4.658715 3.760205 6.590500 5.205416 5.856574 4.682924 5.571188 5.834703 6.079402 6.701418 4.429692 5.978551 4.325519 0.000000 3.984402 6.799803 2.740427 4.876111 7.172610 5.953705 7.300197 4.670513 3.440823 6.323416 2.201280 2.594522 4.207738 2.149659 3.904320 1.094006 3.446806 8.403081 6.255462 8.613843 7.642166 2.939976 4.988802 8.326445 7.331290 6.619021 6.657456 2.076561 3.634511 4.654769 4.734748 2.472954 4.999138 0.000000 6.804727 3.946945 2.736221 5.749100 6.387248 5.141829 7.108321 4.706941 3.440981 7.038265 2.199636 4.203904 2.583151 3.902078 2.151428 3.447389 1.093994 7.173444 4.842736 6.946453 5.855779 4.996255 2.911587 8.183551 6.891650 7.576052 7.726187 4.649964 4.723227 2.071625 3.625906 4.996081 2.445783 4.376128 0.000000 13.106920 11.854632 10.083401 4.965839 2.170646 3.448610 2.796446 4.679832 5.987557 4.123981 8.716156 11.174667 10.624943 7.189295 6.350258 8.440067 7.736563 1.096698 3.918030 2.180262 3.441094 11.571327 10.884721 2.509767 3.327541 4.196340 4.868633 11.033463 12.086526 10.084199 11.632990 7.254523 5.727606 9.334226 8.168532 0.000000 8.753965 7.992238 5.787318 4.049433 3.448753 2.178677 4.692132 2.793972 2.778996 4.778993 4.579930 6.922374 6.258985 3.876457 2.652868 4.633095 3.676331 3.915497 1.094509 3.436498 2.173813 7.050678 6.988680 5.551226 5.098295 4.836150 5.825166 7.108819 7.847389 5.596338 7.111070 4.463943 2.427488 5.586890 4.133957 5.011965 0.000000 13.071907 11.381112 9.951971 6.207943 3.445766 3.937631 4.753631 5.437996 6.373538 5.820283 8.706437 11.163311 10.256954 7.658173 6.359481 8.705039 7.587810 2.180212 3.440384 1.095840 2.180952 11.388251 10.684505 4.819312 5.281636 5.736305 6.788122 11.265408 12.047714 9.501916 11.173063 7.955174 5.591802 9.668130 7.808323 2.510603 4.342955 0.000000 11.093480 9.555873 8.055778 5.860094 3.932824 3.451373 5.449224 4.741231 5.148790 6.060386 6.946336 9.275675 8.266755 6.342060 4.878277 7.126972 5.865338 3.441389 2.176851 2.180473 1.095590 9.350538 8.910400 5.956876 5.949544 5.973966 7.150335 9.549597 10.139529 7.423120 9.078961 6.841228 4.224929 8.085605 6.015570 4.348118 2.502122 2.514450 0.000000 2.433983 5.716023 2.800330 8.315955 9.960507 8.556571 10.508186 7.689706 6.277056 9.756757 3.762665 2.206908 3.238052 5.474872 5.978593 4.201535 4.848475 10.917574 8.245109 10.668651 9.389111 1.100256 4.593189 11.561383 10.578972 9.935236 10.292153 3.109217 2.518424 3.664635 2.743300 6.080151 6.860382 3.886668 5.074294 11.974800 7.241613 11.568363 9.390830 0.000000 2.435032 6.659185 2.790859 6.876733 8.769284 7.409024 9.192151 6.411518 5.106275 8.285619 3.120524 2.208002 3.888627 4.086064 5.188512 2.947853 4.362816 9.818174 7.277880 9.716014 8.520967 1.099199 5.175361 10.209607 9.346338 8.394604 8.773925 2.561364 3.103224 4.261670 3.879931 4.497714 6.193636 2.438762 4.961329 10.841651 6.353987 10.676458 8.672546 1.807278 0.000000 5.711578 2.433916 2.804894 8.304199 9.727396 8.556289 10.061267 7.684027 6.289768 9.719127 3.764631 3.240841 2.207229 5.984475 5.477398 4.854477 4.194694 10.713018 8.549421 10.688669 9.668020 4.594789 1.100121 11.156600 9.638926 10.377436 10.085740 3.667312 2.742767 3.108974 2.516190 6.867169 6.037317 5.072199 3.862369 11.635861 7.845825 11.591547 9.873816 4.702582 5.308655 0.000000 6.650365 2.435722 2.786163 7.158904 8.214980 7.099678 8.640081 6.401102 5.103682 8.497895 3.109000 3.881467 2.208165 5.175031 4.077219 4.350003 2.931741 9.115896 7.066849 9.070406 8.109589 5.170590 1.099199 9.723471 8.189963 9.199630 8.953338 4.251577 3.871712 2.563721 3.103546 6.170895 4.441035 4.940087 2.406725 10.020748 6.457677 9.942225 8.340857 5.303008 5.576774 1.806799 0.000000 C19H20Cl2N2 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 0 0 0 0 0 327.1226999999998 AuxInfo=1/0/N:20,21,18,19,14,15,16,17,7,22,23,10,12,13,5,9,11,6,8,1,2,4,3/E:(5,6)(7,8)(10,11)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:43ClClNN2C3C3CC3C3CC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s8;s4s7;s3;s3;s3;s9;s9;s11s14;s11s15;s5;s6;s18;s19s20;s1s12;s2s13;s7;s7;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3009709 0.0878885 0.0743621 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= 17391 NPrTT= 86446 LenC2= 13992 LenP2D= 43021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.10D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 263 263 263 263 263 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1764.04006866347 -1764.13060930745 -0.090540643974 -1764.27399079274 -0.143381485298 -1763.81470740070 0.459283392050 -1764.26490123748 -0.450193836780 -1764.32372815809 -0.058826920614 -1764.32381602026 -0.000087862170 -1764.32390263820 -0.000086617938 -1764.32390684627 -0.000004208073 -1764.32398221457 -0.000075368302 -1764.32398243425 -0.000000219683 -1764.32398233999 0.000000094268 -1764.32398276033 -0.000000420343 -1764.32398281037 -0.000000050041 -1764.32398281116 -0.000000000791 -1764.32398281156 -0.000000000402 -1764.32398281163 -0.000000000065 -1764.32398281163 -0.000000000003 -1764.32398281 18 1.757347988139e+03 -8.118339145027e+03 2.610962256223e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 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= 41041 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854034969. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 7.76D+02 1.50D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.58D+02 3.16D+00. 129 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 5.19D-01 6.86D-02. 129 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 2.54D-04 9.78D-04. 89 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 6.42D-08 1.56D-05. 11 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 5.32D-12 1.21D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.89D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 619 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.858 -4.132 235.365 8.941 36.768 169.238 603.771 2.482 457.546 35.161 115.925 318.061 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4618.300S 2018-02-23T15:47:47.000+01:00 -100.69549 -100.69497 -14.04510 -13.98350 -9.96635 -9.96605 -9.96099 -9.96093 -9.96052 -9.94464 -9.92116 -9.91932 -9.91847 -9.91369 -9.91131 -9.91064 -9.91040 -9.91015 -9.90869 -9.90818 -9.90766 -9.90459 -9.90449 -9.17409 -9.17357 -6.99977 -6.99926 -6.98631 -6.98605 -6.98579 -6.98552 -0.89144 -0.84672 -0.78339 -0.78290 -0.77986 -0.76932 -0.71952 -0.70376 -0.69921 -0.68582 -0.67675 -0.66418 -0.63985 -0.59397 -0.59154 -0.57612 -0.56547 -0.54935 -0.54348 -0.52317 -0.49734 -0.48133 -0.46926 -0.46101 -0.43895 -0.43557 -0.42629 -0.42443 -0.41786 -0.41662 -0.40171 -0.39588 -0.38745 -0.38333 -0.38137 -0.37664 -0.36789 -0.35960 -0.35859 -0.35698 -0.34775 -0.34294 -0.34057 -0.33470 -0.32846 -0.32373 -0.31406 -0.30145 -0.29217 -0.28866 -0.26635 -0.26418 -0.26062 -0.26002 -0.25221 -0.23118 -0.22771 -0.21389 -0.19075 -0.17848 -0.07953 -0.04733 -0.04343 -0.03868 -0.03653 -0.02433 0.01849 0.06107 0.06248 0.08176 0.08768 0.08981 0.09527 0.10023 0.10698 0.10928 0.11069 0.11197 0.11479 0.11784 0.12558 0.12986 0.14122 0.14405 0.15106 0.15509 0.15831 0.16575 0.16804 0.17311 0.17704 0.18044 0.18835 0.19138 0.19385 0.19774 0.20660 0.21128 0.21457 0.22311 0.22815 0.23763 0.23987 0.24618 0.24907 0.25311 0.26218 0.26743 0.27725 0.28108 0.28439 0.28984 0.29868 0.30563 0.30849 0.31452 0.31952 0.32363 0.33480 0.33772 0.34462 0.35207 0.35490 0.35856 0.36048 0.36535 0.36764 0.37451 0.37757 0.38570 0.38879 0.39895 0.40456 0.40614 0.40757 0.41286 0.42067 0.42393 0.42793 0.43249 0.43791 0.44035 0.44981 0.45192 0.46181 0.46525 0.48332 0.48609 0.49916 0.51927 0.52446 0.53997 0.54540 0.55541 0.55998 0.57260 0.58681 0.59542 0.61290 0.61922 0.62397 0.62674 0.63111 0.64240 0.65459 0.66700 0.68074 0.68603 0.70458 0.70623 0.70877 0.71376 0.72129 0.74342 0.75737 0.76129 0.78311 0.81225 0.82032 0.84988 0.86560 0.86908 0.88634 0.89935 0.91037 0.91451 0.92503 0.94079 0.94564 0.95482 0.96694 0.96952 0.98899 0.99816 1.00293 1.01229 1.03165 1.04773 1.07072 1.08293 1.08745 1.10226 1.10347 1.10642 1.11954 1.12874 1.14081 1.15402 1.16074 1.17429 1.21291 1.22247 1.25119 1.26371 1.27733 1.31655 1.31853 1.34203 1.42718 1.45253 1.47187 1.49433 1.51176 1.54649 5.89688 5.89822 5.89933 5.90242 5.91676 5.91777 8.65179 8.66721 22.28560 22.42292 22.47080 22.48147 22.52361 22.56889 22.57313 22.57392 22.58070 22.58769 22.60905 22.63062 22.65347 22.68550 22.70788 22.72209 22.75306 22.79194 22.79752 31.53658 31.56828 217.52535 217.54281 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 39 40 41 42 43 Cl Cl N N C 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 H H H H -0.058079 -0.059116 -0.170217 -0.048985 0.374156 0.153149 -0.586015 -0.064562 0.367422 -0.486761 0.441450 -0.388677 -0.391247 -0.423631 -0.416947 -0.369253 -0.385002 -0.440012 -0.382026 -0.230473 -0.257585 -0.584648 -0.584360 0.222108 0.231184 0.218871 0.231970 0.252017 0.247556 0.250536 0.248552 0.270072 0.262787 0.230966 0.231701 0.238600 0.270076 0.229635 0.229887 0.267461 0.294392 0.268654 0.294391 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 23 Cl Cl N N C C C C C C C C C C C C C C C C C C C -0.058079 -0.059116 -0.170217 -0.048985 0.374156 0.153149 -0.132724 -0.064562 0.367422 -0.035920 0.441450 0.110896 0.107841 -0.153559 -0.154160 -0.138287 -0.153301 -0.201412 -0.111950 -0.000838 -0.027698 -0.022795 -0.021315 0.00000 -7.11874683e-01 4.16882630e-01 3.40897792e-01 3.76857774e+02 -4.13189303e+00 2.35365161e+02 8.94127922e+00 3.67684679e+01 1.69237964e+02 -8.5336 -5.0388 -0.0026 -0.0019 -0.0012 2.9093 18.8274 24.9709 29.3521 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7776 24.8598 29.3226 32.4017 61.1978 70.4111 78.4361 102.5416 124.8473 130.4916 161.1172 177.4146 184.2416 208.3793 233.2142 240.1882 273.8218 279.9010 309.1545 333.2426 374.8742 401.8789 420.7928 423.6334 441.5040 477.0554 501.8876 508.1301 524.8857 552.1503 575.1089 604.1176 634.0091 661.5258 671.3488 691.6137 695.4721 735.9114 751.1421 752.4194 780.9742 782.6745 785.2747 788.8918 814.3006 829.6960 845.3300 883.9589 921.6119 949.9735 952.4388 962.9223 964.7709 973.6912 994.3255 999.1457 1002.4986 1008.3885 1034.6833 1035.5628 1036.9917 1041.9183 1053.8033 1106.7393 1118.9531 1136.9845 1152.0223 1167.2882 1175.1145 1182.5152 1210.2193 1211.6877 1221.3567 1224.2987 1255.9049 1257.0491 1276.0645 1279.6491 1292.0722 1301.6661 1313.3826 1322.3379 1350.5255 1351.2073 1354.2320 1367.1206 1380.1939 1386.8590 1430.9283 1437.0513 1447.5188 1454.9741 1458.4453 1459.0674 1475.1748 1483.9224 1503.3561 1517.1938 1534.1006 1561.6811 1588.5006 1609.4042 1624.4774 2947.6398 2967.2259 3013.5134 3019.1859 3047.9320 3051.6065 3061.9960 3063.8592 3069.7607 3075.4988 3120.2987 3132.5626 3136.7095 3143.8943 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