Gaussian 09 GINC-KIMIK2073 CBGUSER 000292021 EM64L-G09RevD.01 10-Apr-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 278.26369999999986 0 1 AuxInfo=1/0/N:6,7,21,17,15,16,11,12,13,14,18,19,5,4,10,8,20,9,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:42S1ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s3;s1s3;s9;s8;s8;s10;s10;s11;s12;s15s16;s13;s14;s2s18s19;s2;s4;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1661.inp" -scrdir="/scratch/" chk=000292021.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292021 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 21 21 21 9 20 21 5 8 9 5 6 7 22 23 24 25 26 27 28 29 30 11 12 10 13 14 15 31 16 32 18 33 19 34 17 35 17 36 37 20 38 20 39 40 41 42 1.6651 1.3739 1.4487 1.4941 1.4552 1.3634 1.5501 1.5284 1.5316 1.1236 1.1126 1.1198 1.0949 1.0998 1.0948 1.0961 1.0944 1.0962 1.4054 1.4045 1.4751 1.4022 1.4121 1.3962 1.0901 1.3971 1.0888 1.3968 1.0917 1.3871 1.0938 1.3992 1.0902 1.3984 1.0899 1.0887 1.4011 1.0842 1.4124 1.088 1.0982 1.0939 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 5 5 8 5 5 5 6 6 7 3 3 3 4 4 23 4 4 4 25 25 26 4 4 4 28 28 29 3 3 11 1 1 3 9 9 13 8 8 15 8 8 16 10 10 18 10 10 19 11 11 17 12 12 17 15 15 16 13 13 20 14 14 20 2 2 18 2 2 2 40 40 41 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 8 9 9 6 7 22 7 22 22 4 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 12 12 3 10 10 13 14 14 15 31 31 16 32 32 18 33 33 19 34 34 17 35 35 17 36 36 16 37 37 20 38 38 20 39 39 18 19 19 40 41 42 41 42 42 118.0531 115.8796 122.0908 121.9743 112.3802 111.9703 105.3857 111.1818 107.8417 107.7163 114.5433 108.2086 109.2681 109.7097 108.7053 106.069 112.0869 111.2752 111.3129 106.9599 107.4195 107.5384 110.8889 111.9531 111.9889 107.4243 106.8861 107.4332 119.9085 119.3149 120.7757 122.1063 117.4861 120.385 121.3027 118.7829 119.7956 119.2152 120.3373 120.446 119.1819 120.5958 120.2218 120.7805 119.9129 119.3059 120.3906 119.6912 119.9175 120.3977 119.6284 119.9739 120.4287 119.6168 119.9543 119.9998 119.9781 120.0221 118.4211 119.8994 121.6784 118.7638 121.7475 119.4809 125.5574 112.6136 121.8286 101.7185 110.312 110.3257 110.9443 111.0442 112.0416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 20 20 20 8 8 8 9 9 9 5 5 9 9 5 5 8 8 6 6 6 7 7 7 22 22 22 5 5 5 7 7 7 22 22 22 5 5 5 6 6 6 22 22 22 3 3 12 12 3 3 11 11 1 1 3 3 9 9 14 14 9 9 13 13 8 8 31 31 8 8 32 32 10 10 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 38 38 14 14 39 39 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 21 21 21 5 5 5 5 5 5 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 18 19 40 41 42 4 23 24 4 23 24 11 12 11 12 1 10 1 10 3 23 24 3 23 24 3 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 15 31 15 31 16 32 16 32 13 14 13 14 18 33 18 33 19 34 19 34 17 35 17 35 17 36 17 36 20 38 20 38 20 39 20 39 16 37 16 37 15 37 15 37 2 19 2 19 2 18 2 18 1.9715 -178.2489 179.2093 61.4308 -62.8915 74.1195 -48.5988 -163.6651 -103.2264 134.0553 18.989 -118.3408 61.3199 59.0085 -121.3308 -0.297 -178.5227 -177.4819 4.2925 48.5814 170.4843 -73.9395 -77.3968 44.5062 160.0824 165.7733 -72.3238 43.2524 -69.0491 50.6759 170.6123 57.3553 177.0802 -62.9833 175.2319 -65.0432 54.8933 -173.1999 -53.2396 67.4988 60.1701 -179.8696 -59.1312 -57.7824 62.1779 -177.0837 179.5708 -0.8756 -0.0849 179.4687 -179.3506 0.8836 0.3071 -179.4587 -121.3852 54.6437 56.9206 -127.0505 177.1147 -2.5799 1.1254 -178.5691 -177.8343 1.8619 -1.7441 177.9521 -0.2022 179.8153 -179.7553 0.2622 -0.2447 179.925 179.5219 -0.3083 -0.09 -179.7131 179.6063 -0.0168 1.2987 -179.7224 -178.3968 0.5821 0.2646 -179.8262 -179.753 0.1562 -0.0378 -179.9469 179.7919 -0.1173 179.4058 -0.3546 -0.9781 179.2614 179.9596 -0.2515 0.9571 -179.254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 252 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 42 42 42 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= 14878 NPrTT= 74423 LenC2= 13257 LenP2D= 41886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.39D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00343 0.00383 0.00629 0.00949 0.01043 0.01163 0.01297 0.01730 0.01845 0.01977 0.02002 0.02010 0.02053 0.02064 0.02081 0.02087 0.02089 0.02096 0.02102 0.02103 0.02107 0.02109 0.02114 0.02119 0.02127 0.02162 0.02623 0.03253 0.04313 0.04802 0.04966 0.05074 0.05390 0.05462 0.05554 0.05620 0.05674 0.09922 0.10013 0.10602 0.13352 0.15072 0.15936 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16010 0.16020 0.16037 0.16038 0.16144 0.16438 0.18036 0.19446 0.21909 0.22002 0.22039 0.22846 0.23039 0.23488 0.24034 0.24265 0.24856 0.25087 0.25310 0.25579 0.26299 0.28754 0.29325 0.29349 0.29988 0.31254 0.31639 0.32220 0.32446 0.33761 0.33889 0.34090 0.34240 0.34257 0.34287 0.34315 0.34385 0.34391 0.34455 0.34703 0.34791 0.34818 0.34840 0.34957 0.34990 0.35038 0.35251 0.35539 0.36293 0.38024 0.39333 0.40899 0.41488 0.41626 0.41686 0.44083 0.44781 0.44848 0.45108 0.45583 0.45849 0.46399 0.47972 0.48630 0.49092 0.54778 RFO step: Lambda=-7.28655371D-07. 1 2 3 0.00224539 0.00000297 0.00000000 0.00000133 0.00000019 0.00000019 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 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 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 3.26366 2.64729 2.76902 2.82528 2.74421 2.63228 2.94727 2.92167 2.92745 2.10114 2.09181 2.08559 2.08976 2.08534 2.08946 2.09045 2.09100 2.08583 2.67865 2.67710 2.82572 2.68247 2.69069 2.66553 2.06790 2.66760 2.06954 2.66575 2.06781 2.65019 2.06840 2.67357 2.07024 2.67289 2.07058 2.06980 2.67834 2.06714 2.68222 2.06728 2.07822 2.09229 2.09237 2.05364 2.03637 2.10605 2.13791 1.96338 1.99168 1.80862 1.94031 1.88018 1.86886 2.03354 1.88559 1.84128 1.90340 1.90025 1.89537 1.93355 1.94332 1.92578 1.87878 1.87885 1.90167 1.91942 1.94817 1.95049 1.88220 1.87856 1.88224 2.09634 2.09845 2.08794 2.15178 2.06640 2.06322 2.12887 2.09014 2.06122 2.09506 2.08551 2.10261 2.09568 2.09415 2.09331 2.11895 2.09056 2.07329 2.11527 2.06924 2.09860 2.10180 2.08520 2.09615 2.10080 2.08635 2.09602 2.08504 2.09930 2.09884 2.08455 2.08260 2.11603 2.09222 2.11940 2.07149 2.17616 2.01333 2.09367 1.83458 1.94203 1.94220 1.91467 1.91515 1.91376 0.00763 -3.12745 -3.13807 1.07381 -1.06610 1.20472 -0.94386 -2.96840 -1.85778 2.27683 0.25229 -2.15126 0.95795 0.90967 -2.26430 0.16316 -2.91326 -2.89462 0.31214 0.84515 2.98448 -1.23331 -1.38630 0.75302 2.81843 2.87095 -1.27291 0.79249 -1.20457 0.88571 2.99966 1.05372 -3.13919 -1.02524 3.09624 -1.09667 1.01728 -2.97297 -0.88462 1.22495 1.06701 -3.12783 -1.01825 -0.98241 1.10594 -3.06767 3.11693 -0.02714 0.00752 -3.13654 -3.10978 0.04338 -0.00041 -3.13044 -2.30266 0.75481 0.77701 -2.44871 3.06092 -0.05070 0.00211 -3.10950 -3.08682 0.04097 -0.02611 3.10168 -0.01045 3.13968 3.13364 0.00058 -0.00384 -3.13953 3.12619 -0.00950 0.02179 -3.11745 3.13369 -0.00555 0.02577 -3.12931 -3.10179 0.02631 0.00617 -3.13430 3.13918 -0.00129 0.00099 3.14146 3.13664 -0.00607 3.12611 -0.02227 -0.01788 3.11692 3.13428 -0.00114 0.00581 -3.12961 0.00013 0.00007 0.00000 0.00006 -0.00005 0.00014 0.00009 0.00005 -0.00001 -0.00003 -0.00006 0.00001 0.00004 -0.00001 0.00003 0.00002 0.00003 0.00004 -0.00008 0.00001 0.00006 0.00002 -0.00005 -0.00001 0.00003 -0.00002 0.00002 -0.00008 -0.00002 -0.00006 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00011 0.00003 -0.00006 0.00004 0.00000 0.00005 0.00005 -0.00007 0.00008 0.00000 -0.00008 0.00005 -0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00005 0.00001 0.00000 -0.00007 -0.00001 0.00003 -0.00004 -0.00004 0.00001 0.00005 0.00000 0.00002 0.00000 -0.00005 -0.00003 0.00002 0.00003 0.00004 -0.00005 0.00003 0.00002 0.00007 -0.00006 0.00000 0.00008 -0.00011 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00001 0.00003 -0.00001 -0.00002 0.00005 0.00001 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00005 0.00001 -0.00004 -0.00004 0.00002 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0.00039 0.00033 -0.00053 0.00237 0.00151 -0.00041 -0.00034 0.00045 0.00052 0.00021 0.00017 -0.00060 -0.00065 0.00019 0.00021 0.00013 0.00015 0.00006 0.00004 -0.00007 -0.00010 -0.00002 -0.00017 -0.00009 -0.00024 0.00033 0.00008 0.00038 0.00013 0.00012 -0.00019 0.00010 -0.00021 -0.00025 0.00007 -0.00022 0.00009 0.00000 -0.00027 0.00015 -0.00012 -0.00013 0.00012 0.00011 0.00036 0.00031 0.00017 -0.00001 0.00018 -0.00007 0.00019 0.00026 0.00015 0.00001 -0.00009 -0.00014 0.00000 0.00010 -0.00001 0.00008 0.00006 0.00007 0.00007 -0.00010 0.00003 0.00015 0.00003 -0.00010 -0.00001 0.00006 -0.00003 0.00003 -0.00012 -0.00001 -0.00007 0.00003 0.00003 0.00001 0.00002 0.00001 0.00003 0.00020 0.00008 -0.00012 0.00010 -0.00001 0.00012 0.00013 -0.00022 0.00035 -0.00021 -0.00011 0.00028 0.00014 0.00004 -0.00004 -0.00021 -0.00027 0.00019 0.00010 0.00005 -0.00049 -0.00010 0.00027 -0.00023 -0.00011 0.00002 0.00028 -0.00009 0.00015 -0.00002 -0.00027 -0.00010 0.00007 0.00020 0.00014 -0.00006 0.00006 0.00001 0.00021 -0.00010 0.00013 0.00018 -0.00028 0.00006 0.00000 -0.00004 0.00004 0.00004 0.00002 -0.00006 -0.00013 0.00018 -0.00005 0.00000 0.00001 -0.00002 0.00000 -0.00004 0.00003 -0.00006 -0.00002 0.00008 0.00001 -0.00001 0.00000 0.00015 -0.00023 0.00008 0.00009 -0.00003 -0.00005 0.00014 0.00003 -0.00017 0.00003 0.00002 -0.00001 0.00009 0.00009 -0.00020 -0.00025 -0.00022 0.00018 0.00005 0.00030 -0.00228 -0.00186 -0.00224 -0.00274 -0.00232 -0.00270 0.00012 0.00051 0.00058 0.00098 0.00271 -0.00182 0.00220 -0.00232 -0.00086 -0.00097 -0.00098 -0.00118 -0.00129 -0.00130 -0.00095 -0.00107 -0.00108 -0.00060 -0.00048 -0.00035 -0.00020 -0.00008 0.00005 -0.00067 -0.00055 -0.00042 -0.00020 -0.00030 -0.00038 -0.00068 -0.00077 -0.00085 -0.00025 -0.00034 -0.00042 -0.00010 -0.00014 -0.00049 -0.00053 0.00000 0.00043 0.00040 0.00083 -0.00135 -0.00189 0.00296 0.00242 -0.00047 -0.00026 0.00008 0.00029 0.00026 -0.00001 -0.00025 -0.00052 0.00014 0.00026 0.00019 0.00030 0.00005 -0.00003 -0.00038 -0.00046 0.00015 0.00010 -0.00005 -0.00010 0.00019 0.00018 0.00046 0.00045 0.00030 0.00009 0.00019 -0.00002 -0.00040 -0.00019 -0.00032 -0.00011 -0.00019 -0.00021 -0.00014 -0.00016 0.00002 0.00004 0.00003 0.00005 3.26397 2.64746 2.76902 2.82546 2.74414 2.63247 2.94753 2.92182 2.92746 2.10105 2.09167 2.08558 2.08987 2.08533 2.08954 2.09051 2.09107 2.08590 2.67855 2.67714 2.82587 2.68250 2.69060 2.66551 2.06796 2.66757 2.06957 2.66564 2.06780 2.65012 2.06843 2.67361 2.07024 2.67291 2.07058 2.06982 2.67853 2.06722 2.68210 2.06738 2.07821 2.09241 2.09250 2.05342 2.03672 2.10584 2.13780 1.96366 1.99183 1.80866 1.94027 1.87997 1.86860 2.03373 1.88569 1.84133 1.90291 1.90015 1.89564 1.93332 1.94321 1.92580 1.87905 1.87876 1.90182 1.91940 1.94790 1.95040 1.88228 1.87876 1.88239 2.09628 2.09851 2.08795 2.15200 2.06630 2.06335 2.12905 2.08986 2.06128 2.09506 2.08547 2.10266 2.09571 2.09417 2.09324 2.11881 2.09075 2.07324 2.11527 2.06925 2.09858 2.10181 2.08516 2.09618 2.10074 2.08633 2.09610 2.08505 2.09929 2.09884 2.08470 2.08237 2.11611 2.09230 2.11937 2.07144 2.17631 2.01336 2.09350 1.83461 1.94205 1.94219 1.91475 1.91524 1.91356 0.00739 -3.12768 -3.13789 1.07386 -1.06580 1.20244 -0.94572 -2.97064 -1.86052 2.27451 0.24959 -2.15114 0.95847 0.91025 -2.26333 0.16587 -2.91507 -2.89242 0.30982 0.84430 2.98351 -1.23429 -1.38748 0.75173 2.81712 2.87000 -1.27397 0.79142 -1.20517 0.88523 2.99931 1.05352 -3.13927 -1.02520 3.09558 -1.09721 1.01686 -2.97317 -0.88492 1.22458 1.06634 -3.12860 -1.01911 -0.98265 1.10560 -3.06809 3.11683 -0.02727 0.00703 -3.13707 -3.10978 0.04381 -0.00001 -3.12961 -2.30401 0.75292 0.77996 -2.44629 3.06045 -0.05096 0.00218 -3.10922 -3.08655 0.04097 -0.02636 3.10116 -0.01030 3.13993 3.13383 0.00088 -0.00380 -3.13956 3.12581 -0.00995 0.02194 -3.11735 3.13364 -0.00565 0.02596 -3.12913 -3.10132 0.02677 0.00647 -3.13421 3.13937 -0.00131 0.00059 3.14127 3.13632 -0.00619 3.12592 -0.02248 -0.01802 3.11676 3.13430 -0.00110 0.00584 -3.12956 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000036 0.009629 0.002245 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.312240e-06 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 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 21 21 21 9 20 21 5 8 9 5 6 7 22 23 24 25 26 27 28 29 30 11 12 10 13 14 15 31 16 32 18 33 19 34 17 35 17 36 37 20 38 20 39 40 41 42 1.7271 1.4009 1.4653 1.4951 1.4522 1.3929 1.5596 1.5461 1.5491 1.1119 1.1069 1.1036 1.1059 1.1035 1.1057 1.1062 1.1065 1.1038 1.4175 1.4167 1.4953 1.4195 1.4239 1.4105 1.0943 1.4116 1.0952 1.4107 1.0942 1.4024 1.0946 1.4148 1.0955 1.4144 1.0957 1.0953 1.4173 1.0939 1.4194 1.094 1.0997 1.1072 1.1072 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 20 5 5 8 5 5 5 6 6 7 3 3 3 4 4 23 4 4 4 25 25 26 4 4 4 28 28 29 3 3 11 1 1 3 9 9 13 8 8 15 8 8 16 10 10 18 10 10 19 11 11 17 12 12 17 15 15 16 13 13 20 14 14 20 2 2 18 2 2 2 40 40 41 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 8 9 9 6 7 22 7 22 22 4 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 12 12 3 10 10 13 14 14 15 31 31 16 32 32 18 33 33 19 34 34 17 35 35 17 36 36 16 37 37 20 38 38 20 39 39 18 19 19 40 41 42 41 42 42 117.665 116.6756 120.6678 122.4932 112.4936 114.1151 103.6263 111.1716 107.7263 107.078 116.5131 108.0362 105.4973 109.0565 108.8763 108.5969 110.7843 111.344 110.3391 107.6461 107.6503 108.9577 109.9745 111.6219 111.7551 107.8423 107.6333 107.8447 120.1114 120.2323 119.6304 123.2881 118.3961 118.2139 121.9752 119.7564 118.0991 120.0383 119.4908 120.4708 120.0734 119.9857 119.9376 121.4068 119.7805 118.7909 121.1958 118.5586 120.2409 120.4245 119.4731 120.1005 120.3669 119.5392 120.093 119.464 120.2812 120.2547 119.4361 119.3242 121.2396 119.8751 121.4327 118.6877 124.685 115.3556 119.9584 105.1137 111.2704 111.2796 109.7024 109.7297 109.6503 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 21 21 20 20 20 8 8 8 9 9 9 5 5 9 9 5 5 8 8 6 6 6 7 7 7 22 22 22 5 5 5 7 7 7 22 22 22 5 5 5 6 6 6 22 22 22 3 3 12 12 3 3 11 11 1 1 3 3 9 9 14 14 9 9 13 13 8 8 31 31 8 8 32 32 10 10 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 38 38 14 14 39 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 20 20 21 21 21 5 5 5 5 5 5 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 18 19 40 41 42 4 23 24 4 23 24 11 12 11 12 1 10 1 10 3 23 24 3 23 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-1.2761 -1.0247 178.5866 179.5808 -0.0655 0.3328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.26369999999986 AuxInfo=1/0/N:6,7,21,17,15,16,11,12,13,14,18,19,5,4,10,8,20,9,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:42S1ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s3;s1s3;s9;s8;s8;s10;s10;s11;s12;s15s16;s13;s14;s2s18s19;s2;s4;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.496297 0.000000 2.654107 6.469081 0.000000 3.915951 8.741335 2.561170 0.000000 3.045567 7.939884 1.494148 1.550144 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-69.4238 -23.7899 -47.6810 11.6583 -12.3717 -37.5859 -45.4304 -0.6166 -5421.5267 -2689.3969 -851.6165 215.3954 -57.2264 -112.2541 -191.0378 39.6762 -146.6884 -1449.6767 -1127.8044 -590.7622 -88.8768 39.2113 -31.0046 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 0 278.26369999999986 AuxInfo=1/0/N:6,7,21,17,15,16,11,12,13,14,18,19,5,4,10,8,20,9,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:42S1ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s3;s1s3;s9;s8;s8;s10;s10;s11;s12;s15s16;s13;s14;s2s18s19;s2;s4;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.660141 0.000000 2.750223 6.569564 0.000000 3.963968 9.043718 2.597981 0.000000 3.115343 8.019806 1.495076 1.559629 0.000000 3.678153 8.813582 3.039416 1.546083 2.582220 0.000000 5.336298 9.571974 3.357741 1.549139 2.608938 2.553476 0.000000 4.093165 6.379761 1.452173 3.227849 2.508674 3.721625 3.317799 0.000000 1.727056 5.737023 1.392941 3.570737 2.509979 3.549466 4.582998 2.494470 0.000000 2.770368 4.244735 2.479041 4.912797 3.858042 4.802986 5.705297 2.908410 1.495307 0.000000 4.666112 6.018526 2.486646 3.939619 3.622070 3.963200 3.858446 1.417479 3.097115 3.120177 0.000000 5.185382 7.021515 2.487450 3.847186 3.073838 4.732083 3.563311 1.416662 3.634142 3.962547 2.449855 0.000000 3.951930 3.757863 3.048121 5.640942 4.427500 5.822585 6.202214 3.020421 2.549308 1.419502 3.357332 3.622721 0.000000 3.200109 3.680603 3.681292 5.845850 4.997176 5.387851 6.695910 4.086127 2.525213 1.423853 3.900059 5.248962 2.438498 0.000000 6.065057 6.343094 3.777631 4.996998 4.798946 5.106471 4.524590 2.449608 4.455096 4.260995 1.410537 2.824000 4.162332 4.947129 0.000000 6.473988 7.306598 3.779241 4.921078 4.399839 5.719199 4.270561 2.450283 4.845499 4.914554 2.824871 1.411633 4.385241 6.069474 2.443538 0.000000 6.853096 6.992810 4.288442 5.420103 5.120972 5.885215 4.709686 2.836590 5.184392 5.044713 2.452026 2.451955 4.624355 5.947788 1.414794 1.414431 0.000000 5.096212 2.496196 4.429208 7.005186 5.833327 7.092334 7.493378 4.222813 3.845060 2.468180 4.263113 4.706201 1.410657 2.825723 4.767794 5.174339 5.206877 0.000000 4.532979 2.383288 4.877606 7.158158 6.269552 6.721328 7.891914 5.028422 3.821017 2.462261 4.681735 6.041079 2.819511 1.402421 5.445496 6.653330 6.396459 2.456126 0.000000 5.335374 1.400883 5.183512 7.666654 6.625937 7.476918 8.247962 5.087807 4.340554 2.847134 4.840203 5.815554 2.442109 2.442218 5.366409 6.265075 6.065742 1.417314 1.419370 0.000000 7.685444 1.465304 7.284225 9.825751 8.714215 9.778337 10.229458 6.933209 6.622514 5.152497 6.667230 7.307053 4.300428 4.893344 6.786050 7.422097 7.172664 2.890813 3.726828 2.452702 0.000000 4.361868 9.950713 3.455219 1.111875 2.117966 2.161814 2.155870 4.229596 4.313826 5.745863 5.038356 4.698022 6.483778 6.675937 6.083808 5.802056 6.420344 7.876997 8.025199 8.558504 10.733320 0.000000 4.006502 8.418738 2.117869 2.187488 1.106938 3.521418 2.730926 2.718071 3.267038 4.440777 4.022515 2.728896 4.693784 5.720723 4.996428 4.030195 5.006763 6.076024 6.896535 7.051436 8.947874 2.522723 0.000000 2.503510 8.172577 2.082075 2.182711 1.103645 2.904162 3.520026 3.390648 2.520124 3.966967 4.465401 4.012484 4.669417 5.002870 5.734129 5.389543 6.125967 6.064642 6.320944 6.775113 8.931115 2.328118 1.795144 0.000000 3.754627 8.048148 2.827012 2.196974 2.916416 1.105855 2.814077 3.216018 3.270493 4.270964 3.112017 4.384088 5.283765 4.754156 4.229842 5.232122 5.175469 6.454297 6.005866 6.758369 9.025997 3.092435 3.850361 3.418838 0.000000 2.935113 8.653157 3.193468 2.202287 2.780753 1.103516 3.521208 4.197238 3.301880 4.611165 4.509701 5.299531 5.776361 5.061390 5.784617 6.415949 6.629611 7.033018 6.441891 7.315253 9.698574 2.532010 3.831923 2.679975 1.783399 0.000000 4.666963 9.779733 4.109465 2.191184 3.534860 1.105694 2.794088 4.648422 4.645349 5.861247 4.753610 5.571225 6.888164 6.357133 5.745355 6.432393 6.515221 8.132012 7.666816 8.470352 10.768777 2.488002 4.357731 3.844562 1.785206 1.798079 0.000000 6.078133 10.497372 4.361021 2.189600 3.549741 2.808839 1.106219 4.344110 5.494251 6.643876 4.693006 4.617243 7.228974 7.528880 5.259457 5.185598 5.488194 8.504192 8.743477 9.185466 11.204623 2.462204 3.728662 4.324464 3.181080 3.820264 2.594876 0.000000 5.850662 9.927151 3.692476 2.210756 2.821041 3.525475 1.106510 3.556949 5.025390 6.116672 4.338912 3.369308 6.406718 7.253156 4.869591 4.026046 4.736974 7.700765 8.406767 8.608542 10.452714 2.534051 2.487276 3.738045 3.829061 4.383424 3.818608 1.788344 0.000000 5.450492 8.922163 3.209700 2.210354 2.970583 2.812735 1.103775 2.761358 4.426407 5.320365 2.998022 3.082531 5.745480 6.257147 3.501779 3.568234 3.762678 6.937850 7.349607 7.653896 9.556756 3.094188 3.156036 3.995203 2.622095 3.833246 3.138991 1.783757 1.786396 0.000000 4.267355 5.823838 2.701995 4.046807 3.864502 3.653981 4.221686 2.175751 2.910640 2.903800 1.094285 3.439021 3.532904 3.335219 2.180028 3.919135 3.445525 4.376757 4.192069 4.649819 6.684848 5.136606 4.515113 4.542382 2.660939 4.061374 4.421077 4.936006 4.905981 3.433415 0.000000 5.230058 7.547202 2.712920 3.903645 2.919184 5.035119 3.751557 2.181072 3.862550 4.358911 3.443318 1.095151 3.964406 5.743359 3.919083 2.176028 3.442694 5.109520 6.584305 6.320247 7.768690 4.547281 2.233533 3.732420 4.909793 5.511854 5.890095 4.825158 3.308393 3.578686 4.344472 0.000000 4.245988 4.650120 2.834817 5.360942 4.043043 5.831317 5.807146 2.691829 2.773763 2.180665 3.401054 2.905410 1.094238 3.435125 4.122043 3.731602 4.271772 2.161977 3.913593 3.427766 4.947322 6.149492 4.062439 4.372899 5.406816 5.887085 6.897073 6.885613 5.833560 5.418545 3.865118 3.058275 0.000000 2.879197 4.552659 3.932335 5.716686 5.067115 5.011366 6.694328 4.539351 2.710643 2.171518 4.302191 5.829585 3.426342 1.094552 5.448074 6.720367 6.565106 3.919775 2.170488 3.437136 5.858925 6.482060 5.940872 4.961466 4.427924 4.543762 5.900240 7.417740 7.371873 6.332361 3.530738 6.317847 4.335622 0.000000 6.697041 6.402901 4.654675 5.758556 5.705419 5.633544 5.267818 3.439033 5.164597 4.833847 2.170341 3.919506 4.819846 5.246673 1.095522 3.438688 2.180931 5.219408 5.590572 5.578835 6.892060 6.859103 6.002069 6.605415 4.649199 6.306196 6.164338 5.863310 5.725407 4.195588 2.504485 5.014590 4.959084 5.678503 0.000000 7.346257 8.019963 4.657196 5.644341 5.102596 6.601396 4.880640 3.440047 5.755311 5.831700 3.920560 2.172189 5.155775 7.035216 3.438860 1.095702 2.180671 5.863269 7.563469 7.047030 7.968044 6.413592 4.530146 6.068364 6.206526 7.314805 7.275971 5.750383 4.412860 4.298653 5.014813 2.498397 4.370516 7.730945 4.348128 0.000000 7.933424 7.509590 5.383684 6.402688 6.182418 6.852575 5.548821 3.931879 6.258075 6.026967 3.444515 3.444584 5.516984 6.848769 2.182675 2.182064 1.095291 5.917539 7.160386 6.732705 7.555376 7.384027 6.016348 7.202902 6.118238 7.643197 7.401844 6.225239 5.523776 4.579959 4.351345 4.347229 5.178110 7.490056 2.516515 2.515685 0.000000 6.015282 2.790299 5.113095 7.679719 6.453253 7.920055 8.044314 4.744632 4.713952 3.450040 4.862725 4.926688 2.167486 3.919292 5.142198 5.210908 5.317239 1.093884 3.455578 2.193962 2.590801 8.537674 6.528604 6.737495 7.299821 7.928169 8.960265 9.086368 8.126220 7.473462 5.158348 5.253034 2.473399 5.013053 5.619790 5.725636 5.901074 0.000000 5.188771 2.562789 5.816561 7.956429 7.171061 7.355660 8.720155 5.994268 4.706298 3.460448 5.515198 7.064540 3.913267 2.182586 6.226311 7.634724 7.265848 3.438033 1.093959 2.168430 4.025051 8.812060 7.868883 7.175404 6.614486 7.015500 8.232803 9.507869 9.309664 8.163876 4.892885 7.643732 5.007258 2.524324 6.220297 8.565812 7.976592 4.350121 0.000000 8.607517 2.048631 8.324389 10.845826 9.766629 10.726455 11.248861 7.968729 7.616409 6.130509 7.615002 8.366354 5.365943 5.713407 7.672037 8.424390 8.088903 3.962663 4.431554 3.327627 1.099746 11.763954 10.029630 9.968886 9.941957 10.626804 11.695243 12.202945 11.502434 10.547992 7.571638 8.854507 6.043530 6.601084 7.670762 8.960254 8.397094 3.684808 4.488698 0.000000 7.603924 2.133094 7.282941 9.872937 8.638583 9.947917 10.342067 7.042493 6.612807 5.209092 6.997752 7.312969 4.234921 5.121063 7.217048 7.530691 7.486669 2.883433 4.093472 2.778581 1.107193 10.712058 8.792577 8.778247 9.291139 9.819671 10.984417 11.362830 10.481522 9.756946 7.093308 7.623828 4.748763 6.117824 7.472916 7.998685 7.929427 2.389280 4.515524 1.804530 0.000000 7.886238 2.133239 7.093283 9.585132 8.528971 9.611971 9.826519 6.532852 6.627883 5.200874 6.202434 6.778952 4.217429 5.128102 6.120829 6.710963 6.388232 2.871907 4.099640 2.775625 1.107233 10.535885 8.690708 8.876975 8.817816 9.657435 10.576411 10.795225 10.006458 9.087975 6.347078 7.305353 4.732057 6.139028 6.203271 7.202151 6.664704 2.382001 4.529879 1.804866 1.810068 0.000000 0.4186481 0.1971382 0.1501285 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= 250 251 252 252 252 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 74423 LenC2= 13175 LenP2D= 41455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.48D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 251 252 252 252 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1224.98949275099 -1225.09807709934 -0.108584348343 -1225.30927018270 -0.211193083368 -1225.30582583303 0.003444349677 -1225.32303120775 -0.017205374724 -1225.33165100013 -0.008619792380 -1225.33184548200 -0.000194481875 -1225.33187271480 -0.000027232798 -1225.33187625731 -0.000003542511 -1225.33159853523 0.000277722079 -1225.33160113963 -0.000002604401 -1225.33159943959 0.000001700042 -1225.33160173411 -0.000002294515 -1225.33160178740 -0.000000053289 -1225.33160179238 -0.000000004988 -1225.33160179256 -0.000000000173 -1225.33160179262 -0.000000000067 -1225.33160179263 -0.000000000007 -1225.33160179 18 1.220871849000e+03 -6.474197642162e+03 2.225957802533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.36251306e-02 -2.20896456e+00 -1.65566756e-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 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003758317 0.042614593 0.010563736 -0.011765806 0.000993111 -0.006063109 0.013735591 -0.018251747 -0.000689784 0.006940879 0.000602265 0.005440325 0.003701713 0.005488395 0.014513180 -0.001869600 0.009564579 0.000473603 0.002854596 -0.002895283 -0.004858899 0.000606878 0.012785940 0.004259436 -0.001717304 -0.006362910 -0.002705932 0.004791021 -0.002803515 0.000099264 -0.001370094 0.005057671 -0.001918958 0.002179572 0.003012700 0.002522971 0.005507014 -0.005433373 0.003894741 0.004132412 0.006275669 -0.004716611 -0.004417176 -0.001222338 -0.009992512 0.003036466 -0.008511896 0.007149119 -0.001579973 -0.010745936 -0.003760103 -0.003625649 -0.001726687 0.002367640 0.001557438 0.000059589 0.001229696 -0.000123436 0.007398196 -0.008457265 -0.007440640 0.006710448 -0.009509595 -0.006432074 -0.003429218 -0.001148884 -0.001463258 0.000628682 -0.003879097 -0.006974638 -0.007571957 -0.007002569 -0.005127808 -0.004441379 -0.002518087 -0.001120203 0.002383420 0.001695104 0.005653108 -0.000128680 -0.004896710 0.004932213 0.001845433 -0.004598477 0.003163843 -0.004295006 0.005865442 -0.003189708 -0.001655687 -0.001655906 -0.000016082 0.002420195 -0.000837830 0.000940602 0.001697604 0.003743072 0.001248090 -0.000959735 0.001266777 0.001533199 0.000272708 0.001094401 -0.001188322 -0.000574349 -0.003374052 0.000733156 -0.003089858 0.002457370 -0.000527147 -0.004396468 -0.001385808 -0.003291700 -0.004637597 0.003373952 -0.002982538 0.000672320 -0.002225301 -0.004008800 -0.006064812 0.003974165 -0.001904675 -0.002087371 0.008593843 0.001130524 -0.009197714 0.001617651 0.042614593 0.006397947 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1225.34389238313 -1225.34403744417 -0.000145061040 -1225.34403549252 0.000001951650 -1225.34398040247 0.000055090048 -1225.34398138430 -0.000000981831 -1225.34397866861 0.000002715690 -1225.34398366502 -0.000004996412 -1225.34398376865 -0.000000103626 -1225.34398377466 -0.000000006010 -1225.34398377501 -0.000000000351 -1225.34398377503 -0.000000000015 -1225.34398377505 -0.000000000019 -1225.34398378 12 1.219943698296e+03 -6.421768757019e+03 2.200252911548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.024328 -18.797148 -14.051567 -9.977294 -9.968512 -9.958962 -9.954475 -9.928153 -9.920567 -9.919517 -9.918764 -9.917546 -9.917296 -9.916826 -9.912271 -9.909548 -9.906444 -9.905472 -9.903320 -9.877898 -9.871452 -7.626256 -5.649605 -5.643502 -5.636590 -0.972674 -0.890737 -0.786547 -0.779609 -0.728190 -0.711481 -0.689741 -0.689001 -0.680866 -0.658664 -0.630365 -0.621580 -0.606680 -0.567458 -0.559636 -0.552204 -0.546167 -0.516989 -0.500617 -0.486091 -0.466513 -0.451958 -0.435306 -0.424973 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2.626630 2.669214 2.682914 2.760808 2.759200 2.818072 2.854870 2.892762 3.010258 3.158918 4.026483 5.380962 13.854113 13.926673 13.843386 29.754878 57.406496 57.406324 57.413585 57.392115 57.408614 57.406903 57.406106 57.407858 57.400872 57.393587 57.398031 57.396206 57.387533 57.396899 57.379403 57.399433 57.382212 57.382586 80.069269 105.841455 495.228781 1.219943698296D+03 PT5655.600S 2018-04-10T12:28:42.000+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 39 40 41 42 S O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.001135 -0.257041 -0.111046 -0.004568 -0.444173 -0.706249 -0.720300 0.441396 -0.552847 0.462845 -0.345824 -0.399009 -0.326473 -0.336320 -0.225938 -0.216774 -0.247083 -0.382668 -0.366160 0.331983 -0.540630 0.199413 0.209488 0.262475 0.215917 0.246774 0.215617 0.217380 0.211138 0.244006 0.268056 0.251915 0.244945 0.263500 0.234509 0.232130 0.234240 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6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 1 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|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 0.74104 1.22736 0.97770 1.00866 1.06060 0.89885 1.80941 1.78922 1.79727 0.20997 0.21343 0.21248 0.82999 0.56830 0.66266 0.92378 0.34667 0.76169 1.13233 0.85935 0.94594 0.90110 1.03963 1.15695 1.23193 0.24759 0.33172 0.41560 1.15921 0.83098 0.81604 0.76035 0.97834 0.96519 1.12282 0.12739 0.01552 0.36173 1.17437 0.81418 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AuxInfo=1/0/N:6,7,21,17,15,16,11,12,13,14,18,19,5,4,10,8,20,9,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:42S1ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s3;s1s3;s9;s8;s8;s10;s10;s11;s12;s15s16;s13;s14;s2s18s19;s2;s4;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000292021 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H21NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.26369999999986 0 1 AuxInfo=1/0/N:6,7,21,17,15,16,11,12,13,14,18,19,5,4,10,8,20,9,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:42S1ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s3;s1s3;s9;s8;s8;s10;s10;s11;s12;s15s16;s13;s14;s2s18s19;s2;s4;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2370.inp" -scrdir="/scratch/" chk=000292021-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292021 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000418 0.000090 0.059378 0.015130 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.175295e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1776.2281534018 260 600 260 80 80 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 42 42 42 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 0 278.26369999999986 AuxInfo=1/0/N:6,7,21,17,15,16,11,12,13,14,18,19,5,4,10,8,20,9,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:42S1ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s3;s1s3;s9;s8;s8;s10;s10;s11;s12;s15s16;s13;s14;s2s18s19;s2;s4;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.660141 0.000000 2.750223 6.569563 0.000000 3.963968 9.043718 2.597982 0.000000 3.115343 8.019805 1.495076 1.559629 0.000000 3.678153 8.813582 3.039416 1.546083 2.582219 0.000000 5.336297 9.571973 3.357741 1.549138 2.608938 2.553476 0.000000 4.093165 6.379761 1.452174 3.227849 2.508674 3.721625 3.317799 0.000000 1.727056 5.737023 1.392941 3.570737 2.509978 3.549466 4.582998 2.494470 0.000000 2.770368 4.244735 2.479041 4.912797 3.858041 4.802985 5.705296 2.908410 1.495307 0.000000 4.666111 6.018526 2.486646 3.939619 3.622070 3.963199 3.858446 1.417479 3.097115 3.120177 0.000000 5.185382 7.021515 2.487450 3.847186 3.073838 4.732083 3.563311 1.416662 3.634142 3.962546 2.449856 0.000000 3.951930 3.757863 3.048120 5.640942 4.427500 5.822585 6.202214 3.020421 2.549309 1.419502 3.357333 3.622721 0.000000 3.200109 3.680603 3.681293 5.845851 4.997176 5.387851 6.695911 4.086128 2.525214 1.423854 3.900060 5.248963 2.438499 0.000000 6.065057 6.343094 3.777631 4.996998 4.798946 5.106471 4.524590 2.449608 4.455096 4.260995 1.410537 2.823999 4.162332 4.947130 0.000000 6.473988 7.306598 3.779241 4.921078 4.399839 5.719199 4.270561 2.450282 4.845498 4.914554 2.824871 1.411633 4.385240 6.069474 2.443537 0.000000 6.853096 6.992809 4.288442 5.420103 5.120972 5.885215 4.709686 2.836589 5.184392 5.044712 2.452026 2.451955 4.624354 5.947788 1.414793 1.414431 0.000000 5.096212 2.496196 4.429208 7.005186 5.833327 7.092334 7.493379 4.222814 3.845061 2.468180 4.263113 4.706202 1.410657 2.825724 4.767795 5.174339 5.206877 0.000000 4.532979 2.383288 4.877606 7.158158 6.269552 6.721328 7.891915 5.028422 3.821018 2.462261 4.681736 6.041080 2.819513 1.402421 5.445497 6.653331 6.396459 2.456126 0.000000 5.335374 1.400883 5.183512 7.666654 6.625936 7.476918 8.247962 5.087807 4.340554 2.847134 4.840203 5.815555 2.442110 2.442219 5.366409 6.265075 6.065742 1.417314 1.419370 0.000000 7.685444 1.465305 7.284225 9.825752 8.714215 9.778337 10.229458 6.933210 6.622514 5.152497 6.667231 7.307053 4.300429 4.893344 6.786051 7.422097 7.172664 2.890813 3.726828 2.452702 0.000000 4.361868 9.950712 3.455219 1.111875 2.117967 2.161813 2.155869 4.229596 4.313826 5.745863 5.038355 4.698022 6.483778 6.675938 6.083808 5.802055 6.420344 7.876997 8.025199 8.558505 10.733320 0.000000 4.006502 8.418738 2.117869 2.187488 1.106938 3.521417 2.730926 2.718072 3.267037 4.440777 4.022515 2.728896 4.693784 5.720723 4.996428 4.030195 5.006763 6.076024 6.896536 7.051436 8.947874 2.522723 0.000000 2.503510 8.172577 2.082076 2.182711 1.103645 2.904162 3.520026 3.390649 2.520125 3.966968 4.465401 4.012485 4.669417 5.002871 5.734130 5.389543 6.125967 6.064643 6.320945 6.775113 8.931116 2.328118 1.795144 0.000000 3.754626 8.048147 2.827012 2.196975 2.916416 1.105854 2.814077 3.216018 3.270492 4.270963 3.112017 4.384088 5.283765 4.754156 4.229842 5.232122 5.175469 6.454297 6.005866 6.758369 9.025997 3.092435 3.850361 3.418838 0.000000 2.935113 8.653157 3.193469 2.202287 2.780753 1.103516 3.521208 4.197239 3.301880 4.611166 4.509701 5.299531 5.776361 5.061391 5.784617 6.415949 6.629612 7.033019 6.441891 7.315253 9.698575 2.532010 3.831923 2.679976 1.783399 0.000000 4.666963 9.779733 4.109466 2.191185 3.534861 1.105695 2.794089 4.648423 4.645349 5.861247 4.753611 5.571225 6.888165 6.357134 5.745355 6.432393 6.515222 8.132013 7.666817 8.470353 10.768778 2.488002 4.357731 3.844562 1.785207 1.798079 0.000000 6.078133 10.497372 4.361022 2.189599 3.549742 2.808839 1.106219 4.344110 5.494250 6.643876 4.693006 4.617244 7.228975 7.528880 5.259457 5.185598 5.488194 8.504193 8.743477 9.185466 11.204624 2.462204 3.728662 4.324464 3.181080 3.820264 2.594876 0.000000 5.850662 9.927151 3.692477 2.210756 2.821042 3.525475 1.106510 3.556949 5.025389 6.116672 4.338912 3.369309 6.406718 7.253157 4.869591 4.026046 4.736975 7.700766 8.406768 8.608543 10.452715 2.534050 2.487275 3.738044 3.829061 4.383424 3.818608 1.788344 0.000000 5.450492 8.922163 3.209701 2.210354 2.970584 2.812735 1.103775 2.761358 4.426407 5.320365 2.998022 3.082531 5.745480 6.257148 3.501779 3.568235 3.762678 6.937851 7.349608 7.653897 9.556757 3.094188 3.156036 3.995203 2.622095 3.833246 3.138992 1.783758 1.786396 0.000000 4.267355 5.823838 2.701995 4.046807 3.864502 3.653980 4.221685 2.175751 2.910640 2.903801 1.094285 3.439021 3.532904 3.335220 2.180028 3.919134 3.445525 4.376757 4.192070 4.649820 6.684848 5.136606 4.515113 4.542383 2.660939 4.061374 4.421077 4.936006 4.905981 3.433415 0.000000 5.230058 7.547202 2.712919 3.903644 2.919183 5.035118 3.751557 2.181072 3.862549 4.358911 3.443318 1.095151 3.964406 5.743360 3.919083 2.176028 3.442694 5.109520 6.584306 6.320247 7.768691 4.547281 2.233533 3.732420 4.909792 5.511854 5.890095 4.825158 3.308393 3.578686 4.344472 0.000000 4.245989 4.650119 2.834818 5.360942 4.043044 5.831317 5.807146 2.691830 2.773764 2.180665 3.401054 2.905410 1.094238 3.435126 4.122043 3.731602 4.271772 2.161977 3.913594 3.427766 4.947322 6.149493 4.062440 4.372900 5.406817 5.887086 6.897074 6.885614 5.833560 5.418546 3.865119 3.058276 0.000000 2.879196 4.552659 3.932335 5.716686 5.067114 5.011365 6.694328 4.539351 2.710643 2.171518 4.302190 5.829585 3.426343 1.094552 5.448074 6.720366 6.565106 3.919775 2.170488 3.437136 5.858926 6.482060 5.940872 4.961466 4.427923 4.543762 5.900241 7.417740 7.371873 6.332361 3.530739 6.317847 4.335622 0.000000 6.697041 6.402901 4.654676 5.758557 5.705419 5.633544 5.267818 3.439033 5.164597 4.833847 2.170341 3.919506 4.819846 5.246674 1.095523 3.438688 2.180930 5.219408 5.590572 5.578835 6.892060 6.859103 6.002069 6.605416 4.649199 6.306196 6.164339 5.863310 5.725407 4.195588 2.504485 5.014591 4.959084 5.678503 0.000000 7.346256 8.019962 4.657196 5.644340 5.102596 6.601395 4.880640 3.440046 5.755310 5.831699 3.920560 2.172188 5.155774 7.035216 3.438859 1.095701 2.180671 5.863269 7.563469 7.047029 7.968044 6.413591 4.530145 6.068364 6.206526 7.314805 7.275971 5.750383 4.412860 4.298653 5.014813 2.498397 4.370516 7.730945 4.348128 0.000000 7.933423 7.509590 5.383684 6.402688 6.182418 6.852575 5.548822 3.931879 6.258074 6.026967 3.444516 3.444584 5.516983 6.848770 2.182675 2.182064 1.095291 5.917539 7.160387 6.732705 7.555376 7.384027 6.016348 7.202902 6.118239 7.643197 7.401845 6.225239 5.523777 4.579959 4.351345 4.347229 5.178110 7.490056 2.516515 2.515685 0.000000 6.015282 2.790299 5.113095 7.679720 6.453254 7.920055 8.044314 4.744632 4.713952 3.450040 4.862726 4.926689 2.167487 3.919293 5.142199 5.210908 5.317239 1.093884 3.455579 2.193962 2.590800 8.537674 6.528605 6.737496 7.299821 7.928170 8.960266 9.086369 8.126221 7.473463 5.158349 5.253035 2.473399 5.013053 5.619791 5.725636 5.901074 0.000000 5.188770 2.562789 5.816560 7.956429 7.171060 7.355660 8.720155 5.994268 4.706298 3.460448 5.515198 7.064540 3.913268 2.182585 6.226312 7.634723 7.265848 3.438032 1.093958 2.168431 4.025052 8.812060 7.868882 7.175404 6.614486 7.015500 8.232803 9.507869 9.309664 8.163876 4.892886 7.643731 5.007258 2.524324 6.220297 8.565812 7.976592 4.350121 0.000000 8.607517 2.048631 8.324389 10.845826 9.766629 10.726455 11.248861 7.968730 7.616409 6.130510 7.615002 8.366354 5.365943 5.713407 7.672038 8.424390 8.088903 3.962663 4.431554 3.327627 1.099747 11.763954 10.029630 9.968887 9.941956 10.626805 11.695243 12.202946 11.502435 10.547992 7.571639 8.854508 6.043530 6.601084 7.670762 8.960254 8.397095 3.684808 4.488698 0.000000 7.603925 2.133095 7.282941 9.872937 8.638583 9.947917 10.342067 7.042493 6.612807 5.209093 6.997752 7.312970 4.234921 5.121063 7.217049 7.530691 7.486670 2.883433 4.093472 2.778581 1.107193 10.712058 8.792578 8.778248 9.291139 9.819671 10.984418 11.362831 10.481523 9.756946 7.093309 7.623828 4.748763 6.117824 7.472917 7.998685 7.929428 2.389280 4.515524 1.804530 0.000000 7.886238 2.133239 7.093283 9.585133 8.528970 9.611971 9.826520 6.532852 6.627883 5.200874 6.202434 6.778953 4.217429 5.128102 6.120829 6.710963 6.388233 2.871906 4.099639 2.775625 1.107233 10.535885 8.690709 8.876976 8.817816 9.657436 10.576412 10.795226 10.006459 9.087975 6.347079 7.305354 4.732056 6.139027 6.203272 7.202151 6.664705 2.382000 4.529879 1.804866 1.810068 0.000000 C18H21NOS 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 0 278.26369999999986 AuxInfo=1/0/N:6,7,21,17,15,16,11,12,13,14,18,19,5,4,10,8,20,9,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:42S1ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s3;s1s3;s9;s8;s8;s10;s10;s11;s12;s15s16;s13;s14;s2s18s19;s2;s4;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4186481 0.1971382 0.1501285 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= 14878 NPrTT= 74423 LenC2= 13175 LenP2D= 41455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.48D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 252 252 252 252 252 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1225.01721181158 -1225.11067085956 -0.093459047981 -1225.30928617909 -0.198615319532 -1225.29861710430 0.010669074789 -1225.33033300532 -0.031715901016 -1225.34364394270 -0.013310937376 -1225.34387791161 -0.000233968909 -1225.34392129327 -0.000043381663 -1225.34392695401 -0.000005660743 -1225.34390491435 0.000022039657 -1225.34390795154 -0.000003037182 -1225.34390471619 0.000003235350 -1225.34390868412 -0.000003967935 -1225.34390885101 -0.000000166893 -1225.34390885714 -0.000000006124 -1225.34390885732 -0.000000000180 -1225.34390885733 -0.000000000012 -1225.34390885732 0.000000000009 -1225.34390886 18 1.219944173733e+03 -6.421769568365e+03 2.200253332373e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224986 IEndB= 224986 NGot= 402653184 MDV= 402512699 LenX= 402512699 LenY= 402444658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 7.19D+02 1.87D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 2.10D+02 3.18D+00. 126 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 7.35D-01 7.14D-02. 126 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 4.31D-04 2.02D-03. 78 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 6.44D-08 2.75D-05. 11 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 5.83D-12 2.52D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.95D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 596 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.912 -16.185 254.588 -16.509 -10.980 164.369 446.180 -54.988 559.495 -64.777 -40.854 338.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6431S 2018-04-10T12:55:40.000+02:00 -88.02434 -18.79715 -14.05156 -9.97729 -9.96850 -9.95895 -9.95448 -9.92815 -9.92056 -9.91951 -9.91875 -9.91753 -9.91728 -9.91682 -9.91226 -9.90954 -9.90644 -9.90547 -9.90331 -9.87790 -9.87144 -7.62626 -5.64961 -5.64351 -5.63660 -0.97267 -0.89074 -0.78654 -0.77961 -0.72819 -0.71148 -0.68974 -0.68900 -0.68086 -0.65866 -0.63036 -0.62158 -0.60668 -0.56745 -0.55963 -0.55220 -0.54617 -0.51699 -0.50062 -0.48609 -0.46651 -0.45195 -0.43530 -0.42497 -0.42307 -0.41646 -0.40642 -0.40142 -0.39595 -0.38941 -0.38315 -0.38123 -0.37569 -0.36909 -0.35547 -0.34145 -0.33890 -0.33563 -0.32963 -0.32402 -0.31940 -0.31740 -0.30958 -0.30367 -0.28691 -0.28541 -0.28168 -0.27990 -0.26916 -0.24006 -0.23928 -0.22890 -0.19540 -0.18591 -0.16125 -0.07822 -0.05137 -0.04943 -0.03522 -0.00899 0.04066 0.06824 0.07618 0.08379 0.08552 0.08953 0.09561 0.10150 0.10631 0.11278 0.11799 0.12167 0.12868 0.12994 0.13755 0.14151 0.14617 0.15073 0.15697 0.16262 0.16488 0.16651 0.17179 0.17328 0.18063 0.18614 0.18716 0.19203 0.19648 0.20210 0.21427 0.21501 0.21668 0.22709 0.23396 0.23534 0.24623 0.25837 0.26154 0.26475 0.26930 0.28386 0.28579 0.29052 0.29228 0.29424 0.29893 0.30917 0.31398 0.32868 0.33120 0.33761 0.33960 0.34485 0.34833 0.35719 0.36057 0.36148 0.36592 0.37220 0.37450 0.38085 0.38800 0.39771 0.40192 0.40441 0.40945 0.41688 0.42527 0.43186 0.43365 0.43846 0.44127 0.45013 0.45830 0.46651 0.47350 0.47802 0.48490 0.48905 0.50363 0.52306 0.52833 0.54319 0.54811 0.56745 0.57868 0.59390 0.60373 0.60983 0.61508 0.62727 0.62795 0.63615 0.64328 0.65888 0.67299 0.68312 0.69245 0.70447 0.70988 0.73930 0.74645 0.76298 0.79097 0.80265 0.80759 0.85882 0.86384 0.88838 0.89952 0.90259 0.91950 0.93010 0.95190 0.95818 0.97404 0.98677 1.00031 1.01198 1.02336 1.03787 1.04427 1.05535 1.07283 1.07722 1.08035 1.09097 1.10735 1.11347 1.12367 1.13518 1.15137 1.16274 1.17658 1.18731 1.19440 1.21342 1.23000 1.25453 1.28121 1.30617 1.31239 1.38340 1.38546 1.44939 1.48332 1.50963 1.55645 1.78628 5.17827 5.21824 5.24261 7.49700 22.28918 22.32972 22.50366 22.50810 22.52295 22.53757 22.55148 22.57801 22.59109 22.61885 22.63622 22.64521 22.66440 22.66982 22.68295 22.72222 22.76432 22.78778 31.55133 41.55566 191.74466 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 S O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.039044 -0.262198 -0.137699 -0.011827 -0.434610 -0.691832 -0.698807 0.425218 -0.494043 0.470256 -0.333858 -0.384568 -0.317918 -0.340770 -0.220648 -0.218099 -0.247099 -0.368567 -0.356632 0.324864 -0.537916 0.199501 0.205700 0.258009 0.215167 0.245037 0.206749 0.212725 0.203623 0.235101 0.263946 0.243329 0.245675 0.266596 0.230868 0.228674 0.231203 0.240768 0.251241 0.246572 0.223349 0.221963 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 S O N C C C C C C C C C C C C C C C C C C -0.039044 -0.262198 -0.137699 0.187674 0.029099 -0.024879 -0.047359 0.425218 -0.494043 0.470256 -0.069912 -0.141239 -0.072243 -0.074174 0.010220 0.010575 -0.015895 -0.127799 -0.105391 0.324864 0.153969 0.00000 -1.77558172e-01 2.26996708e+00 -3.45544068e-01 2.73912012e+02 -1.61846711e+01 2.54588106e+02 -1.65088673e+01 -1.09795154e+01 1.64369291e+02 -8.9964 -6.6512 -3.2528 -0.0017 -0.0013 -0.0005 25.4939 37.9806 40.1015 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4690 37.9613 40.0638 51.0430 67.3336 70.8699 90.7773 110.0870 129.6572 140.1373 189.6526 206.0539 215.3429 224.6442 239.8784 246.4618 254.6159 277.2251 302.9335 346.9579 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