Gaussian 09 GINC-KIMIK2125 CBGUSER 000058625 EM64L-G09RevD.01 26-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 249.61159999999984 0 1 AuxInfo=1/0/N:11,12,9,18,17,16,15,7,6,8,14,13,10,1,5,4,3,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,18.1/rA:38ClO1NNNCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s3;s2s5s8;s4;s4;s5;s1s13;s13;s14;s15;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27745.inp" -scrdir="/scratch/" chk=000058625.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000058625 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 35 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 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 (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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 14 10 6 8 9 7 11 12 10 13 34 7 19 20 21 22 10 23 24 25 26 27 28 29 30 31 32 33 14 15 16 17 35 18 36 18 37 38 1.7276 1.2269 1.4589 1.4636 1.4636 1.4624 1.4625 1.4624 1.3933 1.4153 1.0177 1.5258 1.0985 1.0947 1.0984 1.0948 1.519 1.0972 1.0966 1.0946 1.0943 1.0969 1.094 1.0962 1.0971 1.0959 1.0962 1.0958 1.3859 1.3867 1.3948 1.3949 1.0787 1.395 1.0871 1.3948 1.0863 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 7 7 11 10 10 13 3 3 3 7 7 19 4 4 4 6 6 21 3 3 3 10 10 23 3 3 3 25 25 26 2 2 5 4 4 4 28 28 29 4 4 4 31 31 32 5 5 14 1 1 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 9 9 11 12 12 13 34 34 7 19 20 19 20 20 6 21 22 21 22 22 10 23 24 23 24 24 25 26 27 26 27 27 5 8 8 28 29 30 29 30 30 31 32 33 32 33 33 14 15 15 13 16 16 17 35 35 18 36 36 18 37 37 17 38 38 110.5909 110.5905 110.3241 110.4488 110.4594 110.4597 127.5989 117.882 114.5175 110.164 111.4546 106.7046 110.5091 110.404 107.504 110.1695 111.2917 106.6806 110.5773 110.3894 107.6309 109.431 110.8799 110.662 110.8733 106.6955 108.2133 111.35 113.9622 111.9754 103.5067 108.7189 106.8428 127.1596 122.6135 110.2262 112.0197 112.5943 110.2948 109.4024 104.6682 107.469 110.6161 112.1812 110.7077 108.3343 106.4293 108.3627 120.8482 117.9178 121.2339 122.1362 118.4722 119.3915 119.3695 125.8087 114.8218 120.0081 120.9277 119.0642 120.0133 120.0943 119.8924 119.9838 120.0134 120.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 13 13 34 34 10 10 34 34 3 3 3 19 19 19 20 20 20 3 3 23 23 24 24 5 5 15 15 5 5 14 14 1 1 13 13 13 13 35 35 14 14 36 36 15 15 37 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 19 20 7 19 20 10 23 24 10 23 24 25 26 27 25 26 27 6 21 22 6 21 22 28 29 30 28 29 30 31 32 33 31 32 33 2 8 2 8 14 15 14 15 4 21 22 4 21 22 4 21 22 2 5 2 5 2 5 1 16 1 16 17 35 17 35 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 38 -175.948 61.0046 -56.0824 61.5386 -61.5088 -178.5958 177.3375 -60.0508 60.0401 -59.9937 62.618 -177.2911 -71.1626 172.2126 50.7958 166.1684 49.5435 -71.8732 -61.1244 61.9012 179.0388 176.3769 -60.5975 56.5401 73.2973 -50.5118 -170.5487 -164.2041 71.9868 -48.0502 -177.1442 61.77 -59.4168 60.3635 -60.7224 178.0909 -0.2897 -179.9958 -179.7944 0.4995 179.9442 -0.0103 -0.537 179.5085 179.2579 55.8151 -63.1771 -57.1432 179.4141 60.4219 61.6577 -61.7851 179.2228 -30.0035 149.7184 -152.6192 27.1027 89.761 -90.5171 -0.0932 -179.9326 179.8598 0.0205 179.9351 -0.0805 -0.0193 179.9651 -179.8584 0.1149 -0.0132 179.9602 0.0108 -179.9964 -179.9752 0.0175 0.0051 179.9927 -179.9688 0.0189 -0.0039 -179.9915 -179.9967 0.0157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57728 LenC2= 9550 LenP2D= 30054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.57D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00424 0.00505 0.00765 0.00859 0.00866 0.00889 0.00924 0.01448 0.01621 0.01790 0.02005 0.02026 0.02156 0.02156 0.02156 0.02157 0.02180 0.02203 0.02219 0.02256 0.02440 0.03816 0.04262 0.04709 0.04871 0.05586 0.05613 0.06506 0.07050 0.07067 0.07091 0.07432 0.07519 0.07522 0.09288 0.09502 0.10161 0.12730 0.12773 0.13207 0.13994 0.15221 0.15992 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16013 0.16026 0.16082 0.16102 0.16191 0.16696 0.17819 0.18129 0.18926 0.19915 0.21963 0.22008 0.22633 0.22804 0.23730 0.24620 0.25002 0.25130 0.26327 0.27600 0.30644 0.30993 0.33851 0.33877 0.33898 0.34016 0.34061 0.34086 0.34111 0.34131 0.34150 0.34258 0.34272 0.34303 0.34341 0.34465 0.35045 0.35180 0.35256 0.35371 0.35764 0.36320 0.36611 0.36823 0.36951 0.37621 0.38740 0.39849 0.42511 0.42747 0.44746 0.45543 0.46276 0.46546 0.47526 0.49068 0.62132 0.89305 RFO step: Lambda=-2.05567400D-07. 1 2 3 0.00206129 0.00000265 0.00000000 0.00000151 0.00000008 0.00000008 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 A65 A66 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 3.48028 2.38242 2.80087 2.76237 2.78871 2.80327 2.79150 2.79111 2.64720 2.67398 1.93923 2.92115 2.11307 2.09021 2.11272 2.08917 2.92642 2.12958 2.09471 2.08263 2.08398 2.11670 2.08543 2.11722 2.08787 2.08876 2.11700 2.08743 2.68872 2.69091 2.65029 2.66464 2.06257 2.67253 2.06688 2.67071 2.06945 2.06819 1.97572 1.99519 1.96976 1.97699 1.96675 1.94635 2.24298 2.03475 2.00545 1.96125 1.96706 1.87723 1.88795 1.90036 1.86678 1.94935 1.96780 1.87374 1.89365 1.90851 1.86842 1.97840 1.97508 1.89325 1.89169 1.86178 1.85636 1.92287 1.91155 1.96963 1.87048 1.88623 1.90024 2.16398 2.16435 1.95429 1.93098 1.97256 1.91111 1.88354 1.87654 1.88610 1.91247 1.98347 1.91602 1.88056 1.88312 1.88531 2.07891 2.15667 2.04761 2.07404 2.06487 2.14428 2.09892 2.06233 2.12193 2.07590 2.09334 2.11395 2.11474 2.07537 2.09308 2.08492 2.08874 2.10952 -2.76020 1.38438 -0.66892 1.23475 -0.90384 -2.95715 2.85913 -1.26078 0.79479 -1.12326 1.04002 3.09559 -0.95758 -3.01084 1.15245 3.03448 0.98122 -1.13867 -1.32091 0.81675 2.87029 2.73218 -1.41333 0.64020 1.00504 -1.10936 3.07031 -3.03749 1.13130 -0.97222 -3.04963 1.12888 -0.98448 0.98744 -1.11724 3.05259 -0.05674 3.05021 3.08996 -0.08628 -3.12721 0.01531 0.00935 -3.13132 3.10107 0.92151 -1.11072 -0.99946 3.10417 1.07194 1.02328 -1.15628 3.09468 -0.50855 2.66770 -2.71664 0.45961 1.57392 -1.53301 -0.00048 3.14104 3.14024 -0.00142 -3.14017 0.00421 0.00234 -3.13647 3.14144 -0.00016 -0.00008 3.14150 -0.00183 3.14130 3.13688 -0.00317 0.00068 3.14117 -3.14091 -0.00041 0.00027 -3.14021 3.14031 -0.00017 -0.00004 0.00010 0.00001 -0.00001 0.00008 -0.00002 -0.00003 -0.00003 -0.00007 -0.00011 0.00000 -0.00002 -0.00004 -0.00002 -0.00004 -0.00003 -0.00013 0.00000 -0.00001 -0.00003 -0.00004 -0.00005 -0.00004 -0.00003 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 -0.00001 -0.00006 -0.00008 0.00001 0.00000 -0.00001 -0.00006 -0.00001 -0.00001 -0.00004 -0.00002 0.00004 0.00001 0.00003 -0.00004 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00011 0.00015 -0.00004 0.00013 0.00002 0.00005 0.00002 -0.00002 -0.00007 -0.00002 -0.00005 0.00000 -0.00007 -0.00001 -0.00004 -0.00014 -0.00001 -0.00006 -0.00006 -0.00009 -0.00006 -0.00006 -0.00002 -0.00007 -0.00004 -0.00002 -0.00004 0.00016 0.00000 -0.00006 -0.00010 0.00002 -0.00003 0.00000 -0.00012 -0.00001 -0.00002 -0.00024 -0.00004 -0.00001 0.00006 -0.00004 -0.00002 0.00010 -0.00005 -0.00005 0.00004 -0.00005 -0.00016 0.00013 0.00005 -0.00002 0.00002 0.00001 -0.00016 0.00009 0.00000 0.00003 -0.00005 0.00005 -0.00005 -0.00009 0.00015 0.00001 -0.00011 -0.00016 -0.00007 0.00021 0.00001 0.00014 -0.00001 -0.00001 0.00002 -0.00003 -0.00005 -0.00009 -0.00003 0.00020 0.00002 -0.00007 -0.00003 -0.00006 0.00002 0.00015 0.00001 -0.00015 0.00018 -0.00003 0.00001 0.00008 -0.00009 0.00005 -0.00043 0.00038 0.00006 -0.00013 0.00007 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00001 -0.00021 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0.00003 0.00002 -0.00008 -0.00013 0.00000 0.00014 0.00005 -0.00011 0.00011 0.00001 0.00003 0.00011 -0.00013 0.00004 -0.00046 0.00043 0.00006 -0.00009 0.00003 -0.00001 -0.00003 0.00005 0.00004 -0.00006 0.00002 -0.00098 -0.00104 -0.00088 -0.00026 -0.00033 -0.00016 0.00090 0.00101 0.00086 -0.00010 0.00002 -0.00013 -0.00060 -0.00063 -0.00079 0.00042 0.00039 0.00023 -0.00206 -0.00202 -0.00207 -0.00201 -0.00197 -0.00202 -0.00129 -0.00116 -0.00112 -0.00108 -0.00095 -0.00091 0.00051 0.00054 0.00062 0.00044 0.00047 0.00055 0.00054 0.00035 -0.00021 -0.00040 -0.00093 -0.00106 -0.00019 -0.00032 -0.00078 -0.00082 -0.00086 -0.00091 -0.00095 -0.00100 -0.00068 -0.00071 -0.00076 0.00134 0.00154 0.00114 0.00133 0.00138 0.00158 -0.00014 -0.00014 -0.00002 -0.00002 0.00015 0.00037 0.00003 0.00024 0.00000 -0.00005 0.00000 -0.00004 -0.00001 -0.00007 -0.00024 -0.00029 0.00002 0.00000 0.00006 0.00004 -0.00001 0.00001 0.00004 0.00006 3.47985 2.38260 2.80103 2.76243 2.78904 2.80330 2.79149 2.79110 2.64706 2.67377 1.93922 2.92106 2.11297 2.09016 2.11260 2.08911 2.92600 2.12960 2.09467 2.08256 2.08382 2.11657 2.08533 2.11716 2.08780 2.08874 2.11692 2.08733 2.68887 2.69091 2.65019 2.66447 2.06260 2.67251 2.06687 2.67057 2.06943 2.06815 1.97522 1.99474 1.96990 1.97700 1.96703 1.94613 2.24301 2.03479 2.00538 1.96123 1.96686 1.87707 1.88812 1.90054 1.86682 1.94927 1.96784 1.87367 1.89370 1.90859 1.86840 1.97855 1.97519 1.89323 1.89161 1.86175 1.85620 1.92270 1.91152 1.96945 1.87060 1.88628 1.90048 2.16390 2.16438 1.95434 1.93090 1.97248 1.91107 1.88353 1.87674 1.88613 1.91249 1.98339 1.91589 1.88056 1.88327 1.88536 2.07879 2.15677 2.04762 2.07407 2.06497 2.14414 2.09896 2.06187 2.12235 2.07596 2.09325 2.11397 2.11473 2.07533 2.09313 2.08496 2.08868 2.10955 -2.76118 1.38334 -0.66981 1.23449 -0.90417 -2.95732 2.86003 -1.25977 0.79565 -1.12335 1.04004 3.09546 -0.95818 -3.01147 1.15165 3.03491 0.98161 -1.13845 -1.32298 0.81474 2.86822 2.73017 -1.41530 0.63818 1.00374 -1.11053 3.06919 -3.03857 1.13035 -0.97312 -3.04912 1.12941 -0.98386 0.98788 -1.11677 3.05315 -0.05619 3.05056 3.08975 -0.08668 -3.12814 0.01425 0.00916 -3.13163 3.10029 0.92070 -1.11158 -1.00038 3.10322 1.07094 1.02260 -1.15699 3.09392 -0.50721 2.66923 -2.71551 0.46094 1.57530 -1.53144 -0.00062 3.14090 3.14022 -0.00144 -3.14001 0.00458 0.00237 -3.13623 3.14144 -0.00021 -0.00008 3.14146 -0.00184 3.14124 3.13665 -0.00346 0.00069 3.14117 -3.14085 -0.00037 0.00026 -3.14020 3.14035 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000024 0.009513 0.002061 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.451482e-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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 14 10 6 8 9 7 11 12 10 13 34 7 19 20 21 22 10 23 24 25 26 27 28 29 30 31 32 33 14 15 16 17 35 18 36 18 37 38 1.8417 1.2607 1.4822 1.4618 1.4757 1.4834 1.4772 1.477 1.4008 1.415 1.0262 1.5458 1.1182 1.1061 1.118 1.1055 1.5486 1.1269 1.1085 1.1021 1.1028 1.1201 1.1036 1.1204 1.1049 1.1053 1.1203 1.1046 1.4228 1.424 1.4025 1.4101 1.0915 1.4142 1.0937 1.4133 1.0951 1.0944 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 A65 A66 6 6 8 7 7 11 10 10 13 3 3 3 7 7 19 4 4 4 6 6 21 3 3 3 10 10 23 3 3 3 25 25 26 2 2 5 4 4 4 28 28 29 4 4 4 31 31 32 5 5 14 1 1 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 9 9 11 12 12 13 34 34 7 19 20 19 20 20 6 21 22 21 22 22 10 23 24 23 24 24 25 26 27 26 27 27 5 8 8 28 29 30 29 30 30 31 32 33 32 33 33 14 15 15 13 16 16 17 35 35 18 36 36 18 37 37 17 38 38 113.2002 114.3162 112.8589 113.2731 112.6864 111.5176 128.5131 116.5825 114.9039 112.3714 112.7041 107.5575 108.1716 108.8827 106.9584 111.6893 112.7466 107.3576 108.498 109.3497 107.0529 113.3539 113.1636 108.4755 108.3858 106.6723 106.3619 110.1725 109.524 112.8513 107.1704 108.0732 108.8759 123.987 124.0083 111.9728 110.6369 113.0195 109.4987 107.9189 107.518 108.0655 109.5765 113.6445 109.78 107.748 107.895 108.0202 119.1126 123.568 117.3194 118.8337 118.3081 122.8581 120.2595 118.1628 121.5775 118.9401 119.9398 121.1202 121.1656 118.9097 119.9246 119.4571 119.6761 120.8667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 13 13 34 34 10 10 34 34 3 3 3 19 19 19 20 20 20 3 3 23 23 24 24 5 5 15 15 5 5 14 14 1 1 13 13 13 13 35 35 14 14 36 36 15 15 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 19 20 7 19 20 10 23 24 10 23 24 25 26 27 25 26 27 6 21 22 6 21 22 28 29 30 28 29 30 31 32 33 31 32 33 2 8 2 8 14 15 14 15 4 21 22 4 21 22 4 21 22 2 5 2 5 2 5 1 16 1 16 17 35 17 35 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 -158.148 79.3194 -38.3265 70.7461 -51.7865 -169.4324 163.8161 -72.2372 45.5381 -64.3579 59.5888 177.3641 -54.8651 -172.5083 66.0305 173.8632 56.22 -65.2412 -75.6828 46.7966 164.4554 156.5426 -80.978 36.6808 57.5843 -63.5619 175.9155 -174.0352 64.8187 -55.704 -174.731 64.6798 -56.4064 56.5761 -64.0131 174.9008 -3.2508 174.7639 177.0416 -4.9437 -179.1761 0.877 0.5356 -179.4113 177.6781 52.7987 -63.6393 -57.2649 177.8557 61.4177 58.6297 -66.2497 177.3123 -29.138 152.8478 -155.6523 26.3336 90.1789 -87.8353 -0.0274 179.9686 179.9228 -0.0812 -179.9183 0.2413 0.134 -179.7064 179.9914 -0.0092 -0.0047 179.9947 -0.1048 179.9834 179.73 -0.1818 0.0387 179.9759 -179.9607 -0.0235 0.0156 -179.9208 179.9266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.61159999999984 AuxInfo=1/0/N:11,12,9,18,17,16,15,7,6,8,14,13,10,1,5,4,3,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,18.1/rA:38ClO1NNNCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s3;s2s5s8;s4;s4;s5;s1s13;s13;s14;s15;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.353425 0.000000 6.284448 2.759732 0.000000 9.483622 6.398500 3.732969 0.000000 3.040780 2.347699 3.594342 7.188093 0.000000 7.128175 4.181016 1.458863 2.450624 4.746745 0.000000 8.527628 5.026456 2.447667 1.462408 6.017262 1.525833 0.000000 4.967640 2.412732 1.463632 4.851622 2.389991 2.402581 3.753900 0.000000 6.391773 3.020435 1.463625 4.218780 3.829786 2.402569 2.882035 2.402608 0.000000 4.415136 1.226865 2.434889 6.138621 1.393333 3.739741 4.878654 1.518969 2.847163 0.000000 9.711340 6.722638 4.202234 1.462513 7.461864 2.877669 2.402507 5.073937 5.079625 6.425408 0.000000 10.793702 7.377868 4.849489 1.462374 8.402217 3.754188 2.402547 6.115666 5.090601 7.281178 2.402638 0.000000 2.729996 3.001385 4.873922 8.539016 1.415333 6.111709 7.311201 3.771627 4.921492 2.520106 8.840603 9.703702 0.000000 1.727631 4.374322 6.002503 9.550704 2.436322 7.122173 8.404343 4.793142 6.017966 3.757502 9.834688 10.770336 1.385945 0.000000 4.019965 2.801435 5.248123 8.980771 2.400862 6.625696 7.644935 4.402117 5.200334 2.917258 9.318149 10.025955 1.386748 2.416011 0.000000 2.688451 5.313535 7.239008 10.854482 3.704803 8.429240 9.657620 6.093557 7.163192 4.919466 11.160284 12.033926 2.400789 1.394807 2.789712 0.000000 4.516924 4.116782 6.627000 10.356631 3.681617 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74381 1.22405 0.97446 1.00958 1.08684 0.92797 1.80239 1.78405 1.80251 0.22690 0.22824 0.22752 0.92331 0.69205 0.91872 0.92885 0.54990 0.95966 1.13245 0.85920 0.97289 0.84531 1.32771 1.05850 1.02012 0.42051 0.19251 0.36430 1.15938 0.83084 0.83651 0.74120 0.90035 1.10552 1.01734 0.04568 0.24983 0.13092 1.15938 0.83089 0.83557 0.72579 0.90358 1.10896 1.00937 0.05505 0.28102 0.14338 1.15913 0.83109 0.82335 0.74543 0.97304 1.00179 1.15570 0.12382 0.16917 0.47639 1.17428 0.81412 0.73405 0.61955 0.82212 0.88569 0.95251 0.02653 0.13578 0.22061 1.17429 0.81412 0.73372 0.62257 0.81762 0.88460 0.95249 0.02765 0.13876 0.23321 1.17424 0.81406 0.73142 0.66001 0.84746 0.88727 0.94473 0.09012 0.13896 0.22009 1.17420 0.81429 0.73161 0.70845 0.96477 0.93749 0.81103 0.24823 0.19777 0.09976 1.17447 0.81399 0.78678 0.25934 0.89359 0.87421 0.74038 0.10310 0.04174 0.15711 1.17424 0.81430 0.73472 0.68632 0.94938 0.93489 0.81806 0.23120 0.20964 0.10483 1.17426 0.81428 0.73617 0.67212 0.86310 0.89986 0.93515 0.15307 0.18281 0.20629 1.17430 0.81398 0.76739 0.21484 0.82998 0.94948 0.83679 -0.14063 -0.24645 0.16892 1.17425 0.81391 0.73686 0.69809 0.96279 0.78679 0.88471 0.16085 -0.04885 0.26326 1.17428 0.81405 0.75358 0.52810 0.95993 0.92641 0.77347 0.06184 0.09485 0.22705 1.17435 0.81407 0.75456 0.49612 0.91317 0.93899 0.77990 0.03183 0.08123 0.22532 1.17438 0.81407 0.75524 0.53079 0.92371 0.94486 0.75545 -0.01474 0.14334 0.23599 1.17436 0.81415 0.75527 0.50880 0.94552 0.91137 0.77386 0.14428 -0.02387 0.23494 0.51827 0.28637 0.52391 0.23895 0.51711 0.27903 0.52357 0.23864 0.52025 0.28559 0.51475 0.22866 0.51855 0.23589 0.51610 0.22305 0.51753 0.29337 0.51971 0.24432 0.51723 0.28457 0.51659 0.26160 0.51707 0.25494 0.51828 0.28955 0.51733 0.25555 0.49399 0.20082 0.50849 0.17046 0.51575 0.23074 0.51985 0.24186 0.51933 0.24286 0.2168 -1.5274 0.3353 1.5788 -99.1298 -117.6101 -117.1023 0.8779 3.0394 4.8224 12.1509 -6.3293 -5.8216 0.8779 3.0394 4.8224 35.7131 60.1096 -11.5915 16.1067 61.5355 -14.1766 -17.9096 17.4447 -3.0602 -16.7412 -9930.1494 -1148.3878 -393.6547 148.5387 126.8336 237.3325 3.1013 -42.7984 9.2334 -2024.6911 -1969.0736 -265.5204 53.0342 -7.1453 48.8407 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 0 249.61159999999984 AuxInfo=1/0/N:11,12,9,18,17,16,15,7,6,8,14,13,10,1,5,4,3,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,18.1/rA:38ClO1NNNCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s3;s2s5s8;s4;s4;s5;s1s13;s13;s14;s15;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.354420 0.000000 6.263638 2.910355 0.000000 9.638170 6.455980 3.823581 0.000000 3.023053 2.350795 3.691257 7.368433 0.000000 7.179461 4.291050 1.482158 2.506990 4.894740 0.000000 8.642677 5.078236 2.516019 1.483427 6.167124 1.545806 0.000000 4.911464 2.484254 1.461783 4.931001 2.446194 2.457772 3.796972 0.000000 6.519298 3.282374 1.475723 4.472648 4.060053 2.485127 3.123561 2.447559 0.000000 4.383902 1.260722 2.515884 6.225237 1.400836 3.830210 4.945340 1.548596 3.035452 0.000000 9.884443 6.794575 4.450511 1.477197 7.670386 3.146683 2.472712 5.288493 5.433770 6.562000 0.000000 10.960651 7.501432 4.952388 1.476989 8.610448 3.794554 2.464172 6.207812 5.308614 7.408750 2.442155 0.000000 2.818445 2.987967 4.994118 8.713989 1.415010 6.263754 7.467416 3.826572 5.228583 2.536374 8.986296 9.926422 0.000000 1.841683 4.394226 6.122537 9.779233 2.446565 7.293228 8.606647 4.849324 6.324744 3.788015 10.030370 11.040159 1.422810 0.000000 4.132092 2.917061 5.527763 9.235020 2.501629 6.896038 7.901612 4.587335 5.688816 3.076028 9.499801 10.354602 1.423968 2.431415 0.000000 2.794358 5.404372 7.421951 11.117468 3.752131 8.641101 9.910119 6.189703 7.561279 5.008410 11.351137 12.358981 2.481257 1.402475 2.838605 0.000000 4.629537 4.274500 6.934066 10.640322 3.775436 8.305683 9.301171 5.980639 7.032515 4.482399 10.883492 11.749116 2.457558 2.787908 1.410066 2.441984 0.000000 4.115451 5.354539 7.775447 11.511981 4.272898 9.092881 10.223736 6.672336 7.871907 5.290237 11.743354 12.686736 2.859096 2.426227 2.459324 1.414244 1.413281 0.000000 7.183097 5.035865 2.174053 2.722501 5.251470 1.118189 2.172091 2.924671 2.741138 4.389632 3.542044 3.928831 6.653888 7.539349 7.441296 8.920254 8.836306 9.505022 0.000000 7.078843 4.468343 2.099838 2.739653 4.913883 1.106089 2.172473 2.532667 3.403256 3.934621 2.824462 4.183034 6.272991 7.251019 6.949558 8.598314 8.342928 9.086658 1.787535 0.000000 8.841763 4.721276 2.705527 2.175546 6.157011 2.176250 1.118001 3.932077 3.439014 4.832356 2.689925 2.942183 7.360420 8.595825 7.616913 9.835330 8.987545 10.011617 3.092440 2.535024 0.000000 8.947470 5.313174 2.797984 2.097929 6.464380 2.178119 1.105541 4.219234 2.841471 5.249346 3.385132 2.518390 7.727660 8.875176 8.116991 10.156328 9.497704 10.438377 2.503551 3.085045 1.788035 0.000000 4.332735 3.328675 2.168582 5.345019 2.497435 2.874550 4.354829 1.126927 2.763757 2.183805 5.785335 6.633512 3.895843 4.648144 4.919369 6.040729 6.247974 6.732344 2.910722 2.994968 4.723579 4.686313 0.000000 5.156398 2.973318 2.095829 4.843466 2.902880 2.588465 3.907806 1.108474 3.391937 2.147517 4.886312 6.224354 4.206975 5.163753 4.963997 6.484640 6.321245 6.984708 3.167852 2.172310 3.946882 4.581880 1.789544 0.000000 7.617720 3.994892 2.124628 4.101503 5.102056 2.714370 2.766471 3.395486 1.102082 3.984330 5.227217 4.666538 6.222888 7.368129 6.546882 8.568954 7.868767 8.791948 2.998176 3.751009 3.067919 2.155884 3.794428 4.209588 0.000000 6.191810 2.657091 2.116999 5.455855 3.614977 3.422486 4.036760 2.675105 1.102793 2.644407 6.337461 6.257552 4.580226 5.737055 4.866815 6.872099 6.156172 7.053396 3.784915 4.209114 4.127629 3.757718 3.067730 3.696723 1.774352 0.000000 6.280039 4.057445 2.171691 4.814585 4.257910 2.848251 3.669279 2.803298 1.120110 3.535987 5.857337 5.650864 5.448583 6.352923 6.109920 7.619334 7.414409 8.091059 2.649554 3.768076 4.237492 3.322121 2.651664 3.783654 1.798656 1.808329 0.000000 9.035605 6.335353 4.093257 2.132850 6.970337 2.823864 2.725497 4.657985 5.268029 5.969381 1.103560 3.402235 8.285376 9.256068 8.884800 10.579996 10.255211 11.037622 3.234098 2.156186 2.956379 3.768728 5.108493 4.100187 5.289429 6.137324 5.647808 0.000000 10.316409 6.764366 4.763677 2.175258 7.915735 3.685751 2.815359 5.628453 5.776508 6.722630 1.120384 2.789755 9.153643 10.281548 9.513350 11.547754 10.866580 11.816708 4.319111 3.350942 2.573044 3.711061 6.298492 5.185685 5.503154 6.562717 6.375463 1.798311 0.000000 10.698921 7.872379 5.454201 2.119516 8.635580 4.071459 3.418796 6.249291 6.383664 7.582537 1.104855 2.657294 9.971245 10.960476 10.540811 12.297569 11.924438 12.744811 4.256206 3.732178 3.738089 4.201762 6.642086 5.815460 6.148877 7.336054 6.701729 1.781170 1.801027 0.000000 11.678231 8.479203 5.861646 2.120677 9.463103 4.579343 3.413266 7.028217 6.276091 8.311680 2.665436 1.105326 10.808982 11.872066 11.302658 13.214187 12.704523 13.601770 4.572014 4.823351 3.924156 3.553020 7.375293 6.956721 5.686145 7.265763 6.519871 3.655085 3.116060 2.400235 0.000000 11.459934 7.555633 5.294673 2.182591 8.927879 4.316043 2.822603 6.592013 5.665014 7.642147 2.792369 1.120267 10.178310 11.374339 10.461918 12.646501 11.830012 12.857368 4.682857 4.664911 2.876304 2.875026 7.170204 6.584225 4.938257 6.496350 6.183986 3.821868 2.675939 3.100108 1.797684 0.000000 10.962984 7.573016 4.974006 2.122715 8.648974 3.954531 2.692587 6.308607 5.019881 7.473832 3.396941 1.104618 9.954954 11.052954 10.390105 12.365859 11.775802 12.700357 3.918345 4.586528 3.328710 2.283545 6.643791 6.510584 4.261041 5.971068 5.250046 4.233279 3.810830 3.650533 1.786692 1.800225 0.000000 2.439029 3.229429 3.850294 7.343696 1.026194 4.854168 6.264877 2.495911 4.249480 2.074117 7.643643 8.639981 2.068394 2.558523 3.379826 3.959522 4.525944 4.767888 5.017871 4.824033 6.415867 6.588229 2.110731 2.889402 5.341803 4.008677 4.210764 6.878505 8.020837 8.534397 9.417752 9.076103 8.668773 0.000000 4.982826 2.185202 5.024746 8.636307 2.730135 6.419572 7.263132 4.306464 5.190495 2.765621 8.913178 9.681116 2.164737 3.416972 1.091463 3.929962 2.188930 3.454908 7.079241 6.521185 6.872998 7.458079 4.857251 4.700050 5.934414 4.334479 5.783908 8.384803 8.837348 9.984480 10.663439 9.699363 9.729768 3.736476 0.000000 2.901002 6.434091 8.284128 11.929967 4.613090 9.441760 10.771113 7.005382 8.416033 5.939683 12.152551 13.199588 3.463008 2.166651 3.932189 1.093746 3.442195 2.189811 9.637862 9.372116 10.756938 11.024172 6.731247 7.270427 9.449384 7.774279 8.372968 11.341248 12.403781 13.061646 14.020338 13.540941 13.197676 4.633606 5.023446 0.000000 5.724638 4.696064 7.510088 11.145781 4.660086 8.906766 9.773320 6.690279 7.571408 5.151906 11.382682 12.184913 3.442349 3.882994 2.163456 3.435708 1.095105 2.177334 9.516554 8.968825 9.359629 9.940560 7.076025 7.025591 8.309909 6.635025 8.054424 10.814303 11.271441 12.448021 13.172502 12.172940 12.216166 5.493255 2.511186 4.352505 0.000000 4.969308 6.369072 8.853553 12.590659 5.367182 10.180511 11.292806 7.764400 8.919326 6.369320 12.810984 13.754498 3.953531 3.418563 3.452474 2.174971 2.186836 1.094437 10.597568 10.170632 11.054578 11.495500 7.822307 8.063234 9.818301 8.068282 9.137177 12.104588 12.858999 13.816082 14.677971 13.902509 13.763933 5.841177 4.364411 2.521424 2.521097 0.000000 0.9354468 0.1138962 0.1067438 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= 215 215 215 216 216 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57728 LenC2= 9459 LenP2D= 29503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.03D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 214 214 214 214 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1205.38300137465 -1205.30730888931 0.075692485339 -1205.64472047652 -0.337411587210 -1205.60558167813 0.039138798390 -1205.75411287241 -0.148531194276 -1205.78886272954 -0.034749857129 -1205.78976478454 -0.000902055003 -1205.78997579242 -0.000211007884 -1205.78998665431 -0.000010861888 -1205.79001567695 -0.000029022633 -1205.79001501684 0.000000660109 -1205.79001623784 -0.000001221006 -1205.79001628118 -0.000000043343 -1205.79001633236 -0.000000051176 -1205.79001633767 -0.000000005304 -1205.79001633780 -0.000000000140 -1205.79001633782 -0.000000000014 -1205.79001634 17 1.202084786932e+03 -5.616643528980e+03 1.815273204745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956821. IVT= 177770 IEndB= 177770 NGot= 4160749568 MDV= 3819797128 LenX= 3819797128 LenY= 3819744703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.53146761e-02 -6.00943493e-01 1.31915267e-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 17 8 7 7 7 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 -0.013399810 -0.043714536 0.004147539 0.006044071 0.044591320 -0.007649703 0.009340116 0.003488390 -0.000511542 -0.005371073 -0.006667325 0.000366863 0.012270117 -0.002745512 0.000868547 0.000205908 0.012278075 -0.008413080 -0.001678361 -0.013122219 0.008169587 -0.008278881 0.012713923 -0.003988192 0.002960182 0.013063345 0.008860662 -0.000481817 -0.044756862 0.005243341 -0.010357186 -0.014066042 -0.001104573 -0.004475915 -0.005511839 0.007776044 -0.044228497 0.002664230 -0.007017829 0.026095176 0.022793864 0.000147192 0.022972199 0.031395473 -0.001356467 0.009815907 -0.004956742 0.001859451 0.003973093 0.004436402 0.000027290 0.012611433 0.004447674 0.000892616 -0.003782885 -0.010686932 0.009302228 -0.002130087 -0.002044192 -0.005947680 0.003742868 0.010544944 -0.008920545 0.001806991 0.002035421 0.005309060 0.004348554 -0.014480626 0.006674335 -0.005536850 -0.003084663 -0.006375896 -0.005774182 0.001490683 0.000324676 0.005862138 0.000368113 -0.006307993 -0.002992344 -0.010650076 0.010508932 0.006151625 -0.002228768 -0.001291082 0.002282042 0.010038157 -0.010737342 -0.006238571 -0.000330551 0.001423638 -0.004585163 -0.003563769 -0.001786213 -0.003488738 0.013140238 -0.006946771 0.002996466 0.002271093 0.005412751 -0.005107888 -0.005161266 0.001303911 -0.014054341 -0.004485464 -0.001182257 0.001740154 -0.005629075 0.000955103 0.000427325 0.005767181 -0.000726608 0.006316224 0.000357935 0.000690004 0.044756862 0.011549436 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1205.81687422547 -1205.81689444311 -0.000020217647 -1205.81689416203 0.000000281079 -1205.81689460197 -0.000000439938 -1205.81689461696 -0.000000014985 -1205.81689462313 -0.000000006177 -1205.81689462379 -0.000000000661 -1205.81689462379 0.000000000009 -1205.81689462384 -0.000000000054 -1205.81689462 9 1.200767878997e+03 -5.552608553516e+03 1.784116241840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956821. IVT= 177770 IEndB= 177770 NGot= 4160749568 MDV= 3819797128 LenX= 3819797128 LenY= 3819744703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.720832 -18.746794 -14.051752 -13.994477 -13.986709 -10.014500 -9.976462 -9.975023 -9.941634 -9.927491 -9.919000 -9.917611 -9.917313 -9.913815 -9.912550 -9.908181 -9.907698 -9.907570 -9.199779 -7.025175 -7.012095 -7.011590 -0.961789 -0.878680 -0.846083 -0.828796 -0.809521 -0.769224 -0.705737 -0.680680 -0.674548 -0.653290 -0.633091 -0.612275 -0.588250 -0.563094 -0.541857 -0.524358 -0.509481 -0.497415 -0.453793 -0.447610 -0.440327 -0.431222 -0.418379 -0.413833 -0.405237 -0.402947 -0.393508 -0.389260 -0.386174 -0.372791 -0.366039 -0.353814 -0.350022 -0.340452 -0.339708 -0.329970 -0.325110 -0.324055 -0.323410 -0.318635 -0.308238 -0.299695 -0.290097 -0.288899 -0.280318 -0.233050 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1.013834 1.016125 1.026964 1.039002 1.054407 1.069927 1.073985 1.083533 1.088049 1.106699 1.125513 1.131083 1.144357 1.155233 1.189873 1.204205 1.215056 1.242973 1.257241 1.290085 1.331414 1.355602 1.392784 1.411793 1.472099 1.482685 1.552852 1.734923 5.860919 5.896545 5.916623 8.831104 22.268141 22.437835 22.516584 22.527738 22.553810 22.564255 22.591337 22.596819 22.616952 22.632916 22.657349 22.661355 22.759671 31.494703 31.524274 31.532052 41.561511 217.735396 137.016876 29.116873 22.044310 22.049495 22.050381 15.957425 15.955590 15.956310 15.956638 15.954978 15.956054 15.955782 15.958056 15.954471 15.958044 15.957336 15.957859 15.957844 21.398248 20.479800 20.496649 20.497979 2.451346 2.085939 1.753481 1.776884 2.174478 2.142172 1.632583 1.761651 1.725267 1.555300 1.418165 1.528512 1.555802 1.593141 1.606904 1.611389 1.391113 1.448971 1.365367 1.254619 1.320434 1.130342 1.406004 1.204245 1.370881 1.377706 1.378269 1.287898 1.239922 1.493824 1.225640 1.419801 1.634127 1.293052 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2.968565 2.884398 2.920482 2.951471 2.982229 2.781240 2.870075 2.865556 2.855950 2.906088 2.663792 2.858268 2.754516 2.823178 3.097238 2.565432 2.673237 2.568266 2.641953 2.594172 2.719973 2.718521 2.581155 2.678833 2.726832 3.166625 2.651846 2.740233 2.989913 2.734758 2.719827 2.823633 3.161403 3.255503 3.399082 3.629967 3.728014 3.593059 5.110519 16.517752 16.580951 16.514508 34.874333 57.409037 57.404717 57.394759 57.405881 57.384999 57.406285 57.403654 57.397629 57.394610 57.393093 57.395071 57.388639 57.381958 80.072383 80.072427 80.071819 105.844017 561.968137 1.200767878997D+03 PT2490.600S 2017-05-26T14:10:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O N N N 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 -0.010806 -0.193511 -0.017564 -0.052993 -0.458900 -0.385225 -0.399025 -0.508362 -0.687603 0.155294 -0.657595 -0.637098 0.631401 -0.432647 -0.313574 -0.209548 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72083 -18.74679 -14.05175 -13.99448 -13.98671 -10.01450 -9.97646 -9.97502 -9.94163 -9.92749 -9.91900 -9.91761 -9.91731 -9.91381 -9.91255 -9.90818 -9.90770 -9.90757 -9.19978 -7.02517 -7.01209 -7.01159 -0.96179 -0.87868 -0.84608 -0.82880 -0.80952 -0.76922 -0.70574 -0.68068 -0.67455 -0.65329 -0.63309 -0.61228 -0.58825 -0.56309 -0.54186 -0.52436 -0.50948 -0.49742 -0.45379 -0.44761 -0.44033 -0.43122 -0.41838 -0.41383 -0.40524 -0.40295 -0.39351 -0.38926 -0.38617 -0.37279 -0.36604 -0.35381 -0.35002 -0.34045 -0.33971 -0.32997 -0.32511 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 36 H 1S 2S 37 H 1S 2S 38 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22402 0.97474 1.01004 1.08606 0.93639 1.80150 1.78418 1.80180 0.22732 0.22887 0.22793 0.90770 0.68546 0.90545 0.94017 0.62365 0.96675 1.13252 0.85916 0.97514 0.85907 1.32733 1.03709 1.01399 0.43606 0.20969 0.37151 1.15933 0.83100 0.82774 0.72539 0.88996 1.12624 1.01230 0.05693 0.28577 0.14091 1.15939 0.83097 0.83150 0.72453 0.89116 1.14532 0.97431 0.06619 0.34284 0.12121 1.15914 0.83110 0.82312 0.74924 0.96311 1.01087 1.14901 0.10751 0.18606 0.46817 1.17435 0.81416 0.73403 0.61915 0.81044 0.87688 0.93708 0.02326 0.13308 0.21938 1.17436 0.81416 0.73282 0.62898 0.81245 0.87429 0.93669 0.02608 0.14311 0.21943 1.17430 0.81413 0.72881 0.67380 0.83852 0.87652 0.93194 0.08577 0.14662 0.20508 1.17427 0.81434 0.73207 0.70969 0.95886 0.92419 0.80125 0.23028 0.19354 0.09998 1.17457 0.81401 0.78860 0.28199 0.87722 0.85889 0.73011 0.09855 0.03959 0.16274 1.17430 0.81434 0.73412 0.68868 0.94554 0.92794 0.80023 0.22299 0.20965 0.09714 1.17431 0.81434 0.73476 0.68266 0.84377 0.90325 0.92339 0.13687 0.19453 0.20834 1.17436 0.81407 0.76487 0.27239 0.82354 0.93032 0.82676 -0.13556 -0.24282 0.17225 1.17446 0.81388 0.73799 0.73828 0.94497 0.73282 0.86280 0.12072 -0.02586 0.25657 1.17436 0.81408 0.75407 0.54701 0.95150 0.90159 0.76911 0.07339 0.11161 0.22805 1.17438 0.81410 0.75537 0.51461 0.90830 0.92954 0.77920 0.03907 0.08436 0.22226 1.17441 0.81413 0.75558 0.53325 0.91217 0.93377 0.75953 -0.03057 0.13128 0.23944 1.17440 0.81419 0.75468 0.52712 0.94133 0.89348 0.77357 0.13643 -0.00898 0.23537 0.51003 0.29246 0.51837 0.27794 0.50916 0.28479 0.51822 0.27436 0.50935 0.30683 0.50982 0.24025 0.51524 0.25661 0.51190 0.23099 0.50848 0.30711 0.51561 0.26506 0.50811 0.30101 0.51322 0.26469 0.51325 0.26668 0.50912 0.30185 0.51405 0.26051 0.48744 0.20490 0.50364 0.18261 0.51132 0.23357 0.51471 0.25201 0.51453 0.24957 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 Cl O N N N 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 -0.075862 -0.221553 -0.055579 -0.087422 -0.447323 -0.341807 -0.362367 -0.475489 -0.638468 0.173717 -0.614931 -0.616212 0.599810 -0.356625 -0.324754 -0.221193 -0.222997 -0.241588 0.197510 0.203691 0.206050 0.207415 0.183825 0.249935 0.228149 0.257114 0.184412 0.219327 0.190883 0.222085 0.220066 0.189036 0.225443 0.307656 0.313755 0.255109 0.233288 0.235898 0.00000 3.00228770e-02 -5.04739469e-01 9.92610797e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0763 -1.2829 0.2523 1.3097 -96.4647 -119.4313 -116.3075 1.8492 -0.0210 2.3894 14.2698 -8.6968 -5.5730 1.8492 -0.0210 2.3894 44.7956 59.7231 -15.6270 11.4648 63.2092 -28.8309 -26.9199 17.9375 -8.7140 -16.8852 -10291.9369 -1148.4343 -511.8216 154.4390 33.2364 236.4131 26.7591 -6.8064 45.3351 -2125.0893 -2063.2388 -275.6000 35.2683 -12.3342 57.8521 0 -1205.8168946 3.978E-9 4.169E-5 10.6092634,-6.4658721,-4.1433913,1.3748707,-0.0155832,1.7764318 C01 [X(C13H20Cl1N3O1)] 0.0300229 -0.5047395 0.0992611 @ 0.000010770 0.000037635 -0.000002254 0.000012577 0.000093127 -0.000030452 0.000046912 0.000026418 -0.000114232 0.000029812 0.000033592 0.000017555 0.000021482 0.000066210 -0.000064303 -0.000081466 -0.000066063 0.000050500 0.000031987 0.000001029 -0.000012468 0.000062068 0.000075360 -0.000005703 0.000012799 0.000032049 0.000136038 -0.000050887 -0.000209941 0.000078547 -0.000013817 0.000002479 -0.000013413 -0.000027490 0.000000663 -0.000004526 -0.000113079 -0.000031007 0.000028937 0.000051681 -0.000003659 0.000005478 0.000106138 0.000036398 -0.000030144 -0.000038277 -0.000027774 0.000004764 -0.000020814 -0.000057866 0.000014505 -0.000045325 0.000042548 -0.000008640 0.000031094 0.000028101 -0.000022419 0.000025446 0.000018925 0.000015688 -0.000004719 -0.000030902 0.000022931 -0.000015127 -0.000004276 -0.000032190 -0.000001360 -0.000004680 -0.000011783 0.000012857 -0.000015276 0.000017307 0.000024350 -0.000006322 -0.000015059 -0.000042099 -0.000014226 -0.000005784 -0.000010848 0.000028431 -0.000045913 -0.000023742 0.000021173 0.000012457 -0.000003972 -0.000023948 0.000021541 0.000020120 0.000007050 0.000009095 0.000010035 0.000008219 0.000001044 0.000009049 -0.000037461 0.000006211 0.000009882 -0.000004646 -0.000031313 0.000015979 -0.000000953 0.000002498 -0.000026434 -0.000017723 0.000011171 -0.000007298 0.000012120 0.000001993 -0.000005459 -0.000010223 -0.000006855 -0.000012825 -0.000004579 -0.000000807 249.61159999999984 AuxInfo=1/0/N:11,12,9,18,17,16,15,7,6,8,14,13,10,1,5,4,3,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,18.1/rA:38ClO1NNNCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s3;s2s5s8;s4;s4;s5;s1s13;s13;s14;s15;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000058625 EM64L-G09RevD.01 28-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H20ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.61159999999984 0 1 AuxInfo=1/0/N:11,12,9,18,17,16,15,7,6,8,14,13,10,1,5,4,3,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,18.1/rA:38ClO1NNNCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s3;s2s5s8;s4;s4;s5;s1s13;s13;s14;s15;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8237.inp" -scrdir="/scratch/" chk=000058625-Freq.chk nprocshared=8 mem=31GB #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 000058625 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 35 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 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 (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| 0.000219 0.000067 0.091916 0.027262 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.844820e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1361.9075585294 228 524 228 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.61159999999984 AuxInfo=1/0/N:11,12,9,18,17,16,15,7,6,8,14,13,10,1,5,4,3,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,18.1/rA:38ClO1NNNCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s3;s2s5s8;s4;s4;s5;s1s13;s13;s14;s15;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.354419 0.000000 6.263638 2.910356 0.000000 9.638171 6.455981 3.823581 0.000000 3.023052 2.350795 3.691258 7.368434 0.000000 7.179461 4.291050 1.482158 2.506990 4.894741 0.000000 8.642677 5.078236 2.516019 1.483428 6.167125 1.545805 0.000000 4.911464 2.484253 1.461783 4.931001 2.446195 2.457772 3.796972 0.000000 6.519299 3.282374 1.475724 4.472648 4.060054 2.485127 3.123561 2.447559 0.000000 4.383902 1.260721 2.515884 6.225237 1.400837 3.830210 4.945340 1.548596 3.035453 0.000000 9.884443 6.794575 4.450511 1.477196 7.670387 3.146683 2.472712 5.288493 5.433770 6.562000 0.000000 10.960651 7.501433 4.952387 1.476989 8.610449 3.794554 2.464172 6.207812 5.308614 7.408750 2.442154 0.000000 2.818445 2.987966 4.994119 8.713990 1.415010 6.263755 7.467417 3.826573 5.228583 2.536375 8.986297 9.926422 0.000000 1.841682 4.394225 6.122537 9.779233 2.446565 7.293229 8.606647 4.849324 6.324744 3.788015 10.030370 11.040159 1.422810 0.000000 4.132091 2.917061 5.527764 9.235020 2.501630 6.896039 7.901612 4.587335 5.688817 3.076028 9.499801 10.354603 1.423968 2.431415 0.000000 2.794358 5.404371 7.421951 11.117468 3.752130 8.641102 9.910119 6.189704 7.561279 5.008410 11.351137 12.358981 2.481257 1.402475 2.838605 0.000000 4.629537 4.274500 6.934067 10.640322 3.775436 8.305683 9.301171 5.980640 7.032516 4.482399 10.883492 11.749116 2.457558 2.787909 1.410066 2.441984 0.000000 4.115450 5.354538 7.775447 11.511981 4.272897 9.092881 10.223736 6.672336 7.871907 5.290237 11.743354 12.686736 2.859096 2.426227 2.459324 1.414244 1.413282 0.000000 7.183097 5.035865 2.174053 2.722502 5.251470 1.118189 2.172091 2.924671 2.741137 4.389632 3.542044 3.928831 6.653888 7.539349 7.441296 8.920253 8.836306 9.505021 0.000000 7.078843 4.468343 2.099837 2.739653 4.913883 1.106089 2.172474 2.532667 3.403256 3.934621 2.824462 4.183034 6.272992 7.251019 6.949558 8.598313 8.342928 9.086658 1.787535 0.000000 8.841763 4.721276 2.705527 2.175546 6.157011 2.176250 1.118001 3.932077 3.439014 4.832356 2.689925 2.942183 7.360420 8.595825 7.616913 9.835330 8.987545 10.011616 3.092440 2.535024 0.000000 8.947470 5.313175 2.797984 2.097930 6.464381 2.178119 1.105541 4.219234 2.841470 5.249346 3.385131 2.518391 7.727661 8.875176 8.116991 10.156328 9.497705 10.438377 2.503551 3.085045 1.788035 0.000000 4.332736 3.328675 2.168582 5.345019 2.497436 2.874550 4.354829 1.126927 2.763757 2.183805 5.785335 6.633511 3.895844 4.648145 4.919369 6.040729 6.247975 6.732344 2.910722 2.994968 4.723578 4.686313 0.000000 5.156398 2.973318 2.095828 4.843466 2.902880 2.588466 3.907806 1.108474 3.391938 2.147517 4.886312 6.224354 4.206976 5.163754 4.963997 6.484640 6.321245 6.984709 3.167851 2.172310 3.946882 4.581880 1.789544 0.000000 7.617719 3.994892 2.124628 4.101504 5.102056 2.714370 2.766471 3.395486 1.102082 3.984330 5.227217 4.666539 6.222888 7.368129 6.546882 8.568954 7.868767 8.791947 2.998177 3.751009 3.067919 2.155885 3.794428 4.209588 0.000000 6.191810 2.657090 2.116999 5.455855 3.614977 3.422486 4.036761 2.675104 1.102794 2.644407 6.337461 6.257552 4.580226 5.737055 4.866815 6.872098 6.156172 7.053395 3.784915 4.209114 4.127629 3.757719 3.067730 3.696723 1.774352 0.000000 6.280039 4.057445 2.171691 4.814585 4.257910 2.848251 3.669279 2.803298 1.120110 3.535987 5.857337 5.650865 5.448583 6.352923 6.109920 7.619333 7.414409 8.091059 2.649554 3.768076 4.237492 3.322122 2.651664 3.783654 1.798656 1.808330 0.000000 9.035605 6.335353 4.093257 2.132849 6.970338 2.823864 2.725498 4.657985 5.268029 5.969382 1.103561 3.402234 8.285377 9.256069 8.884800 10.579997 10.255212 11.037622 3.234098 2.156187 2.956379 3.768729 5.108493 4.100187 5.289430 6.137324 5.647808 0.000000 10.316409 6.764367 4.763677 2.175258 7.915735 3.685751 2.815359 5.628453 5.776508 6.722630 1.120384 2.789754 9.153643 10.281548 9.513350 11.547754 10.866580 11.816708 4.319111 3.350942 2.573044 3.711061 6.298492 5.185685 5.503155 6.562717 6.375463 1.798310 0.000000 10.698921 7.872380 5.454201 2.119516 8.635581 4.071459 3.418796 6.249292 6.383664 7.582537 1.104855 2.657293 9.971246 10.960477 10.540811 12.297570 11.924439 12.744811 4.256206 3.732178 3.738089 4.201762 6.642086 5.815460 6.148877 7.336054 6.701729 1.781170 1.801027 0.000000 11.678230 8.479203 5.861645 2.120676 9.463103 4.579342 3.413265 7.028217 6.276090 8.311680 2.665436 1.105326 10.808982 11.872066 11.302658 13.214186 12.704523 13.601770 4.572014 4.823350 3.924156 3.553019 7.375293 6.956720 5.686145 7.265763 6.519871 3.655084 3.116059 2.400235 0.000000 11.459934 7.555634 5.294673 2.182591 8.927880 4.316042 2.822603 6.592012 5.665014 7.642147 2.792368 1.120267 10.178310 11.374339 10.461918 12.646501 11.830013 12.857367 4.682857 4.664911 2.876304 2.875026 7.170203 6.584225 4.938257 6.496350 6.183986 3.821867 2.675939 3.100108 1.797683 0.000000 10.962984 7.573016 4.974005 2.122715 8.648974 3.954530 2.692586 6.308607 5.019880 7.473832 3.396941 1.104619 9.954954 11.052954 10.390104 12.365858 11.775802 12.700356 3.918345 4.586528 3.328710 2.283544 6.643791 6.510584 4.261041 5.971068 5.250046 4.233279 3.810829 3.650533 1.786692 1.800224 0.000000 2.439029 3.229429 3.850294 7.343696 1.026194 4.854168 6.264877 2.495911 4.249480 2.074118 7.643643 8.639981 2.068395 2.558523 3.379826 3.959523 4.525945 4.767888 5.017871 4.824033 6.415866 6.588229 2.110731 2.889402 5.341803 4.008677 4.210764 6.878505 8.020837 8.534397 9.417751 9.076103 8.668772 0.000000 4.982826 2.185202 5.024746 8.636307 2.730136 6.419572 7.263133 4.306464 5.190496 2.765621 8.913178 9.681116 2.164737 3.416973 1.091464 3.929962 2.188930 3.454908 7.079241 6.521185 6.872998 7.458079 4.857251 4.700050 5.934414 4.334479 5.783909 8.384803 8.837348 9.984481 10.663439 9.699363 9.729768 3.736477 0.000000 2.901001 6.434090 8.284127 11.929967 4.613089 9.441760 10.771113 7.005382 8.416033 5.939682 12.152551 13.199588 3.463008 2.166650 3.932188 1.093746 3.442196 2.189811 9.637861 9.372116 10.756938 11.024172 6.731247 7.270427 9.449383 7.774278 8.372968 11.341248 12.403781 13.061646 14.020337 13.540940 13.197675 4.633606 5.023446 0.000000 5.724638 4.696064 7.510089 11.145782 4.660086 8.906767 9.773320 6.690279 7.571408 5.151906 11.382682 12.184913 3.442349 3.882994 2.163456 3.435708 1.095105 2.177334 9.516553 8.968825 9.359628 9.940560 7.076025 7.025591 8.309908 6.635024 8.054425 10.814303 11.271441 12.448021 13.172502 12.172940 12.216166 5.493256 2.511186 4.352505 0.000000 4.969308 6.369071 8.853554 12.590660 5.367182 10.180512 11.292806 7.764401 8.919327 6.369320 12.810985 13.754499 3.953531 3.418564 3.452474 2.174971 2.186836 1.094437 10.597568 10.170632 11.054578 11.495500 7.822308 8.063234 9.818301 8.068282 9.137177 12.104589 12.858999 13.816082 14.677971 13.902510 13.763933 5.841177 4.364411 2.521424 2.521098 0.000000 C13H20ClN3O 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 0 249.61159999999984 AuxInfo=1/0/N:11,12,9,18,17,16,15,7,6,8,14,13,10,1,5,4,3,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,18.1/rA:38ClO1NNNCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s3;s2s5s8;s4;s4;s5;s1s13;s13;s14;s15;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9354470 0.1138962 0.1067438 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= 11628 NPrTT= 57728 LenC2= 9459 LenP2D= 29503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.03D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 213 213 213 214 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1205.43594060248 -1204.67197669608 0.763963906394 -1205.38113110581 -0.709154409725 -1205.78953244740 -0.408401341590 -1205.80071474476 -0.011182297364 -1205.81519155406 -0.014476809296 -1205.81658153641 -0.001389982354 -1205.81682177043 -0.000240234016 -1205.81686185971 -0.000040089279 -1205.81687849568 -0.000016635971 -1205.81688444970 -0.000005954020 -1205.81686389489 0.000020554804 -1205.81686366169 0.000000233201 -1205.81686409866 -0.000000436971 -1205.81686424439 -0.000000145723 -1205.81686429569 -0.000000051306 -1205.81686429731 -0.000000001616 -1205.81686429737 -0.000000000066 -1205.81686429736 0.000000000017 -1205.81686430 19 1.200767958406e+03 -5.552608579627e+03 1.784116198394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957201. IVT= 178150 IEndB= 178150 NGot= 4160749568 MDV= 3819796748 LenX= 3819796748 LenY= 3819744323 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748956 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790329. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.81D+02 1.37D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.08D+02 2.43D+00. 114 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 5.23D-01 6.93D-02. 114 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 3.31D-04 1.96D-03. 65 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 3.24D-08 2.09D-05. 8 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 3.19D-12 2.80D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 7.91D-16 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 531 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.580 5.074 174.193 2.092 3.969 110.525 380.854 -3.032 355.069 3.382 15.865 172.172 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1736.500S 2017-05-28T12:27:33.000+02:00 -100.72084 -18.74680 -14.05175 -13.99446 -13.98670 -10.01450 -9.97647 -9.97502 -9.94163 -9.92749 -9.91900 -9.91762 -9.91731 -9.91382 -9.91255 -9.90818 -9.90770 -9.90757 -9.19979 -7.02518 -7.01211 -7.01160 -0.96179 -0.87868 -0.84608 -0.82880 -0.80952 -0.76922 -0.70574 -0.68068 -0.67455 -0.65329 -0.63309 -0.61228 -0.58825 -0.56309 -0.54186 -0.52436 -0.50948 -0.49741 -0.45379 -0.44761 -0.44033 -0.43122 -0.41838 -0.41383 -0.40524 -0.40295 -0.39351 -0.38926 -0.38618 -0.37279 -0.36604 -0.35382 -0.35002 -0.34045 -0.33971 -0.32997 -0.32511 -0.32406 -0.32341 -0.31864 -0.30824 -0.29970 -0.29010 -0.28890 -0.28032 -0.23305 -0.21137 -0.20778 -0.16483 -0.15722 -0.06388 -0.05081 -0.03467 -0.01361 0.05501 0.06676 0.07853 0.09261 0.10084 0.10556 0.10593 0.11114 0.11491 0.12581 0.12802 0.13071 0.13238 0.13638 0.14405 0.15092 0.15712 0.16193 0.16257 0.17378 0.17539 0.18398 0.18505 0.18914 0.19261 0.19935 0.20867 0.21667 0.22322 0.22619 0.23632 0.24524 0.24600 0.25264 0.26132 0.26600 0.27108 0.27720 0.28447 0.29848 0.30405 0.31424 0.31784 0.32726 0.33251 0.33548 0.34145 0.34663 0.35321 0.35702 0.36215 0.36770 0.37303 0.37605 0.38216 0.38459 0.38589 0.39245 0.40061 0.40437 0.41638 0.42433 0.42877 0.43673 0.44765 0.45832 0.47838 0.48428 0.50536 0.51700 0.52192 0.53192 0.55900 0.58151 0.59003 0.60043 0.60324 0.63529 0.64256 0.66585 0.67461 0.69045 0.71096 0.72329 0.73197 0.74946 0.77769 0.79116 0.82819 0.84223 0.84873 0.85795 0.87155 0.88956 0.90856 0.91382 0.91855 0.94004 0.94716 0.95900 0.98518 1.00509 1.01383 1.01613 1.02697 1.03901 1.05441 1.06993 1.07397 1.08353 1.08805 1.10670 1.12549 1.13108 1.14436 1.15523 1.18988 1.20421 1.21507 1.24297 1.25725 1.29008 1.33141 1.35561 1.39278 1.41179 1.47210 1.48269 1.55286 1.73490 5.86094 5.89657 5.91662 8.83111 22.26814 22.43784 22.51659 22.52774 22.55382 22.56426 22.59134 22.59682 22.61696 22.63292 22.65735 22.66136 22.75967 31.49471 31.52428 31.53206 41.56150 217.73539 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 Cl O N N N 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 -0.075876 -0.221546 -0.055671 -0.087397 -0.447324 -0.341739 -0.362299 -0.475573 -0.638372 0.173767 -0.615038 -0.616230 0.599702 -0.356603 -0.324639 -0.221207 -0.222967 -0.241595 0.197476 0.203687 0.206006 0.207401 0.183835 0.249942 0.228130 0.257076 0.184420 0.219366 0.190902 0.222100 0.220073 0.189034 0.225453 0.307667 0.313739 0.255113 0.233286 0.235901 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 Cl O N N N C C C C C C C C C C C C C -0.075876 -0.221546 -0.055671 -0.087397 -0.139657 0.059424 0.051108 -0.041796 0.031253 0.173767 0.017330 0.018331 0.599702 -0.356603 -0.010901 0.033907 0.010319 -0.005693 0.00000 -5.07566454e-02 5.10715173e-01 4.37481278e-02 2.57580462e+02 5.07442030e+00 1.74192623e+02 2.09232802e+00 3.96939408e+00 1.10525036e+02 -23.1489 -9.2514 -0.0025 -0.0019 -0.0016 2.2671 4.4536 15.3795 17.6645 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.6005 15.0479 17.4010 44.7472 66.0886 79.0694 90.9327 121.6921 125.3347 161.6118 166.2088 203.3974 211.4667 217.2217 240.9861 250.3964 282.9150 297.2755 307.7983 329.8095 352.6611 370.5602 416.7612 424.3557 439.7861 446.6999 491.5488 533.7514 578.4154 602.7629 665.8616 694.5167 726.1713 743.0212 761.3507 788.5927 804.3022 829.2130 860.7494 873.6748 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