Gaussian 09 GINC-KIMIK2152 CBGUSER 000003071 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.19529999999992 0 1 AuxInfo=1/0/N:16,17,18,19,12,13,14,15,3,10,11,4,5,6,7,8,9,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s2s7;s1s4;s2s5;s6;s7;s8;s9;s12;s13;s14s16;s15s17;s3;s3;s10;s11;s1;s2;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15544.inp" -scrdir="/scratch/" chk=000003071.chk nprocshared=12 mem=21GB #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 000003071 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 8 10 24 9 11 25 4 5 20 21 6 10 7 11 8 12 9 13 14 15 22 23 16 26 17 27 18 28 19 29 18 30 19 31 32 33 1.3767 1.369 1.0106 1.3767 1.3691 1.0107 1.4771 1.5214 1.0983 1.0984 1.423 1.3759 1.397 1.3505 1.3964 1.4091 1.3965 1.4092 1.3995 1.3995 1.0811 1.0809 1.3996 1.0862 1.3997 1.0861 1.3978 1.0847 1.398 1.0848 1.3935 1.0867 1.3934 1.0868 1.087 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 9 9 11 4 4 4 5 5 20 3 3 6 3 3 7 4 4 8 5 5 9 1 1 6 2 2 7 1 1 4 2 2 5 6 6 16 7 7 17 8 8 18 9 9 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 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 10 24 24 11 25 25 5 20 21 20 21 21 6 10 10 7 11 11 8 12 12 9 13 13 6 14 14 7 15 15 4 22 22 5 23 23 16 26 26 17 27 27 18 28 28 19 29 29 18 30 30 19 31 31 16 32 32 17 33 33 110.1779 124.8639 124.9582 110.1743 124.8699 124.9558 114.4273 109.8756 109.6924 108.6411 108.8498 104.9156 126.5644 125.7199 107.7158 125.1116 124.1865 110.7019 107.0653 134.1631 118.7715 105.6085 135.6226 118.7689 107.114 130.2195 122.6665 107.1153 130.2188 122.666 107.927 120.4194 131.6536 106.4 120.6802 132.9197 119.1959 121.0456 119.7585 119.195 121.0322 119.7727 117.5401 121.4728 120.9871 117.5445 121.4693 120.9862 120.7796 119.5231 119.6973 120.7864 119.5133 119.7003 121.0464 119.398 119.5556 121.0393 119.4006 119.5601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 24 24 8 8 24 24 11 11 25 25 9 9 25 25 5 5 20 20 21 21 4 4 20 20 21 21 3 3 10 10 3 3 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 8 8 5 5 13 13 5 5 9 9 1 1 6 6 2 2 7 7 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 12 12 30 30 13 13 31 31 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 6 14 6 14 4 22 4 22 7 15 7 15 5 23 5 23 6 10 6 10 6 10 7 11 7 11 7 11 8 12 8 12 1 22 1 22 9 13 9 13 2 23 2 23 1 14 1 14 16 26 16 26 2 15 2 15 17 27 17 27 18 28 18 28 19 29 19 29 18 30 18 30 19 31 19 31 16 32 16 32 17 33 17 33 14 32 14 32 15 33 15 33 0.0024 -179.9983 179.9907 -0.01 -0.0074 179.9687 -179.9957 -0.0196 0.0022 -179.999 -179.9932 0.0056 -0.0034 179.9747 179.992 -0.0299 -89.9841 89.9953 32.5294 -147.4912 147.3695 -32.6511 -89.9713 90.0044 146.8471 -33.1771 33.1309 -146.8933 179.9746 -0.01 -0.0078 -179.9925 -179.9733 0.0542 0.0093 -179.9632 179.9766 -0.0239 -0.0019 179.9975 -179.9755 0.0502 0.0033 -179.971 0.0033 -179.996 179.9908 -0.0085 179.9898 -0.0685 0.0066 179.9482 -0.0002 -179.999 -179.9998 0.0014 -179.9989 -0.0492 0.0005 179.9502 -179.9946 0.0007 0.0046 179.9998 -179.9987 -0.0048 -0.0002 179.9938 -0.001 179.9861 -179.9434 0.0437 -0.0036 179.9928 -179.9539 0.0425 0.0013 -179.9928 -179.9939 0.0119 -0.0029 -179.9978 -179.9969 0.0082 -0.003 179.9911 -179.9901 0.004 0.0049 179.9997 -179.9915 0.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9064 LenP2D= 30017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.73D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00307 0.00453 0.01045 0.01425 0.01594 0.01797 0.01876 0.02015 0.02038 0.02040 0.02049 0.02057 0.02075 0.02087 0.02092 0.02101 0.02106 0.02128 0.02129 0.02136 0.02139 0.02151 0.02166 0.02238 0.02419 0.02518 0.03158 0.03801 0.05368 0.06522 0.10063 0.13685 0.13959 0.15503 0.15827 0.15999 0.16000 0.16000 0.16000 0.16002 0.16007 0.16010 0.16024 0.16123 0.21278 0.21834 0.21854 0.22094 0.22540 0.22900 0.23207 0.23525 0.24434 0.24568 0.24616 0.24996 0.27680 0.30107 0.33886 0.33959 0.34916 0.35103 0.35161 0.35190 0.35203 0.35282 0.35359 0.35422 0.35514 0.35888 0.36850 0.38547 0.39034 0.40233 0.40643 0.41364 0.41612 0.43951 0.44269 0.45124 0.45314 0.45704 0.45864 0.45918 0.46130 0.46325 0.46583 0.47276 0.48052 0.49120 0.51205 0.52244 0.54271 RFO step: Lambda=-7.58439166D-08. 1 2 3 0.00148514 0.00000153 0.00000000 0.00000062 0.00000016 0.00000016 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 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 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 2.64521 2.65456 1.92189 2.64527 2.65466 1.92189 2.86473 2.86444 2.09658 2.09658 2.74955 2.63474 2.74956 2.63460 2.72346 2.68551 2.72338 2.68540 2.66964 2.66964 2.05836 2.05836 2.66090 2.06923 2.66091 2.06928 2.66376 2.07120 2.66379 2.07119 2.69684 2.07087 2.69685 2.07087 2.07105 2.07106 1.90333 2.19039 2.18946 1.90333 2.19043 2.18942 2.01351 1.91049 1.88775 1.88810 1.91035 1.84651 2.22653 2.19715 1.85887 2.22566 2.19802 1.85890 1.87561 2.33471 2.07287 1.87565 2.33444 2.07309 1.86975 2.27498 2.13845 1.86970 2.27515 2.13833 1.91722 2.11183 2.25412 1.91720 2.11178 2.25420 2.07700 2.09895 2.10713 2.07690 2.09903 2.10715 2.04866 2.12445 2.11008 2.04861 2.12456 2.11001 2.11499 2.08975 2.07842 2.11492 2.08987 2.07838 2.11438 2.08474 2.08406 2.11449 2.08468 2.08401 0.00124 -3.13607 -3.13497 0.01090 0.00000 3.13721 3.13622 -0.00975 0.00142 -3.13578 -3.13559 0.01039 -0.00017 3.13675 3.13685 -0.00941 -0.96108 2.22396 1.17277 -1.92537 -3.10641 0.07863 -0.96655 2.21767 -3.11234 0.07188 1.16672 -1.93224 -3.10292 0.03887 0.00196 -3.13943 3.10445 -0.03230 -0.00123 -3.13798 -3.10361 0.03786 0.00199 -3.13973 3.10519 -0.03124 -0.00114 -3.13757 -0.00197 3.13575 3.13946 -0.00600 -3.13458 0.02269 0.00723 -3.11868 -0.00210 3.13553 3.13960 -0.00596 -3.13426 0.02297 0.00720 -3.11876 3.13767 -0.00482 0.00093 -3.14156 3.13754 -0.00498 0.00092 -3.14159 -0.00372 -3.13911 3.12211 -0.01327 -0.00373 -3.13919 3.12215 -0.01331 0.00281 3.14054 -3.13790 -0.00017 0.00277 3.14053 -3.13791 -0.00015 -0.00145 -3.13918 3.13398 -0.00376 -0.00140 -3.13916 3.13409 -0.00366 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00005 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00007 -0.00007 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 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 0.00001 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 -0.00001 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 0.00002 -0.00005 0.00000 0.00000 -0.00012 0.00000 0.00005 -0.00004 -0.00003 -0.00002 0.00003 -0.00007 0.00008 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00003 -0.00016 -0.00007 0.00001 0.00009 0.00010 0.00005 -0.00021 0.00021 0.00000 0.00010 -0.00004 -0.00005 -0.00002 0.00002 -0.00001 -0.00002 0.00007 -0.00005 -0.00002 0.00002 0.00000 0.00002 -0.00005 0.00003 0.00003 0.00000 -0.00003 0.00006 0.00000 -0.00006 0.00001 0.00003 -0.00003 0.00002 0.00009 -0.00011 0.00001 -0.00001 0.00000 0.00002 -0.00005 0.00003 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00003 0.00002 0.00005 -0.00011 -0.00042 -0.00058 -0.00014 0.00024 0.00033 0.00072 -0.00010 -0.00029 -0.00044 -0.00062 0.00007 0.00042 0.00041 0.00076 -0.00064 -0.00075 -0.00069 -0.00080 -0.00067 -0.00077 0.00114 0.00112 0.00128 0.00125 0.00112 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-0.00012 -0.00011 0.00004 0.00005 -0.00009 -0.00011 0.00006 0.00004 0.00004 0.00003 0.00003 0.00002 0.00001 0.00003 -0.00005 -0.00003 0.00005 -0.00005 0.00000 0.00000 -0.00012 0.00000 0.00002 0.00013 -0.00002 0.00000 0.00004 -0.00004 0.00006 0.00006 0.00002 -0.00004 0.00006 0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00004 -0.00001 -0.00003 0.00004 0.00018 -0.00011 0.00001 -0.00017 0.00008 -0.00001 -0.00017 0.00020 -0.00002 0.00043 -0.00040 -0.00005 -0.00001 0.00004 -0.00003 -0.00003 0.00022 -0.00019 -0.00001 -0.00002 0.00003 0.00002 -0.00014 0.00012 0.00005 0.00004 -0.00009 0.00007 0.00004 -0.00010 0.00001 0.00008 -0.00009 0.00007 0.00009 -0.00017 -0.00001 0.00001 0.00000 0.00002 -0.00008 0.00006 0.00001 0.00001 -0.00003 0.00007 -0.00009 0.00002 -0.00002 0.00001 0.00001 -0.00010 0.00006 0.00005 0.00007 -0.00024 -0.00118 -0.00150 -0.00002 0.00002 0.00123 0.00128 -0.00004 -0.00045 -0.00107 -0.00149 0.00007 0.00032 0.00110 0.00135 -0.00154 -0.00169 -0.00172 -0.00187 -0.00179 -0.00193 0.00158 0.00195 0.00172 0.00210 0.00178 0.00216 -0.00004 0.00022 0.00008 0.00035 0.00008 0.00002 -0.00004 -0.00009 0.00038 0.00092 0.00005 0.00059 -0.00037 -0.00064 -0.00008 -0.00035 -0.00010 0.00019 -0.00032 -0.00003 -0.00034 -0.00024 -0.00005 0.00006 -0.00001 0.00037 -0.00046 -0.00008 -0.00059 -0.00045 0.00000 0.00014 0.00046 0.00044 0.00010 0.00008 0.00058 0.00059 0.00010 0.00012 0.00005 0.00006 -0.00005 -0.00004 0.00004 0.00010 -0.00009 -0.00003 -0.00010 -0.00014 -0.00008 -0.00012 -0.00006 -0.00011 -0.00007 -0.00012 0.00002 0.00006 0.00001 0.00005 -0.00002 0.00003 -0.00007 -0.00002 2.64527 2.65451 1.92189 2.64527 2.65455 1.92189 2.86474 2.86457 2.09657 2.09658 2.74959 2.63470 2.74962 2.63466 2.72348 2.68547 2.72344 2.68542 2.66961 2.66961 2.05837 2.05837 2.66091 2.06924 2.66092 2.06925 2.66377 2.07120 2.66377 2.07119 2.69683 2.07088 2.69683 2.07088 2.07105 2.07105 1.90331 2.19037 2.18950 1.90332 2.19040 2.18945 2.01370 1.91039 1.88775 1.88793 1.91044 1.84650 2.22636 2.19734 1.85885 2.22609 2.19762 1.85885 1.87560 2.33475 2.07284 1.87562 2.33465 2.07291 1.86974 2.27496 2.13849 1.86972 2.27500 2.13846 1.91727 2.11188 2.25403 1.91726 2.11182 2.25410 2.07701 2.09903 2.10704 2.07697 2.09912 2.10698 2.04865 2.12446 2.11008 2.04864 2.12448 2.11007 2.11500 2.08977 2.07840 2.11499 2.08978 2.07839 2.11437 2.08475 2.08407 2.11438 2.08474 2.08405 0.00131 -3.13632 -3.13615 0.00940 -0.00002 3.13724 3.13745 -0.00848 0.00139 -3.13623 -3.13666 0.00891 -0.00010 3.13707 3.13795 -0.00807 -0.96263 2.22227 1.17105 -1.92724 -3.10820 0.07670 -0.96497 2.21962 -3.11062 0.07398 1.16851 -1.93008 -3.10296 0.03909 0.00205 -3.13908 3.10453 -0.03227 -0.00127 -3.13807 -3.10323 0.03878 0.00204 -3.13914 3.10482 -0.03188 -0.00121 -3.13792 -0.00207 3.13594 3.13914 -0.00603 -3.13492 0.02246 0.00718 -3.11863 -0.00211 3.13589 3.13914 -0.00604 -3.13484 0.02252 0.00720 -3.11862 3.13813 -0.00437 0.00103 -3.14147 3.13811 -0.00438 0.00103 -3.14147 -0.00367 -3.13905 3.12206 -0.01331 -0.00369 -3.13909 3.12206 -0.01334 0.00271 3.14040 -3.13798 -0.00028 0.00272 3.14042 -3.13798 -0.00027 -0.00142 -3.13912 3.13399 -0.00370 -0.00142 -3.13912 3.13402 -0.00369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000011 0.006636 0.001485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.158832e-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 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 8 10 24 9 11 25 4 5 20 21 6 10 7 11 8 12 9 13 14 15 22 23 16 26 17 27 18 28 19 29 18 30 19 31 32 33 1.3998 1.4047 1.017 1.3998 1.4048 1.017 1.5159 1.5158 1.1095 1.1095 1.455 1.3942 1.455 1.3942 1.4412 1.4211 1.4411 1.4211 1.4127 1.4127 1.0892 1.0892 1.4081 1.095 1.4081 1.095 1.4096 1.096 1.4096 1.096 1.4271 1.0959 1.4271 1.0959 1.096 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 8 10 9 9 11 4 4 4 5 5 20 3 3 6 3 3 7 4 4 8 5 5 9 1 1 6 2 2 7 1 1 4 2 2 5 6 6 16 7 7 17 8 8 18 9 9 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 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 10 24 24 11 25 25 5 20 21 20 21 21 6 10 10 7 11 11 8 12 12 9 13 13 6 14 14 7 15 15 4 22 22 5 23 23 16 26 26 17 27 27 18 28 28 19 29 29 18 30 30 19 31 31 16 32 32 17 33 33 109.0528 125.4999 125.4466 109.0527 125.5024 125.4444 115.3658 109.4633 108.1601 108.1804 109.4553 105.7971 127.5709 125.8873 106.5056 127.5211 125.9372 106.5069 107.4644 133.7691 118.7665 107.4671 133.7534 118.7795 107.1287 130.3466 122.5243 107.1259 130.3562 122.5174 109.8484 120.9992 129.1518 109.8473 120.9962 129.1559 119.0032 120.2609 120.7297 118.9976 120.2655 120.7308 117.3794 121.722 120.8985 117.3769 121.7286 120.8945 121.18 119.7341 119.085 121.1762 119.7406 119.0823 121.1452 119.4467 119.4078 121.1511 119.4436 119.4049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 24 24 8 8 24 24 11 11 25 25 9 9 25 25 5 5 20 20 21 21 4 4 20 20 21 21 3 3 10 10 3 3 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 8 8 5 5 13 13 5 5 9 9 1 1 6 6 2 2 7 7 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 12 12 30 30 13 13 31 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 6 14 6 14 4 22 4 22 7 15 7 15 5 23 5 23 6 10 6 10 6 10 7 11 7 11 7 11 8 12 8 12 1 22 1 22 9 13 9 13 2 23 2 23 1 14 1 14 16 26 16 26 2 15 2 15 17 27 17 27 18 28 18 28 19 29 19 29 18 30 18 30 19 31 19 31 16 32 16 32 17 33 17 33 14 32 14 32 15 33 15 0.0709 -179.6837 -179.6208 0.6245 0.0002 179.7492 179.6922 -0.5589 0.0815 -179.6668 -179.6564 0.5954 -0.0097 179.7227 179.7283 -0.5393 -55.066 127.4234 67.1948 -110.3158 -177.9842 4.5052 -55.3794 127.0631 -178.3239 4.1186 66.8483 -110.7091 -177.7843 2.227 0.1124 -179.8763 177.872 -1.8505 -0.0704 -179.7928 -177.8237 2.1691 0.1139 -179.8933 177.9144 -1.7898 -0.0653 -179.7695 -0.1128 179.6654 179.8779 -0.3439 -179.5983 1.3003 0.4141 -178.6874 -0.1202 179.6524 179.8858 -0.3417 -179.5797 1.3161 0.4125 -178.6918 179.7753 -0.2759 0.0534 -179.9979 179.7677 -0.2851 0.0529 -179.9998 -0.2133 -179.8576 178.8839 -0.7605 -0.2139 -179.8623 178.886 -0.7624 0.1608 179.9397 -179.7885 -0.0095 0.1588 179.9389 -179.7889 -0.0088 -0.0828 -179.8618 179.5638 -0.2152 -0.0802 -179.8605 179.5704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.19529999999992 AuxInfo=1/0/N:16,17,18,19,12,13,14,15,3,10,11,4,5,6,7,8,9,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s2s7;s1s4;s2s5;s6;s7;s8;s9;s12;s13;s14s16;s15s17;s3;s3;s10;s11;s1;s2;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.185279 0.000000 3.651387 3.651400 0.000000 2.219629 4.460006 1.477123 0.000000 4.489420 2.177735 1.521358 2.520924 0.000000 2.230903 5.033215 2.590617 1.423025 3.456916 0.000000 5.033021 2.230937 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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 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 1.15907 0.83115 0.82857 0.69791 1.02866 1.00942 1.11439 0.17902 0.17063 0.35954 1.15907 0.83115 0.82840 0.69836 1.02827 1.00912 1.11489 0.17956 0.17321 0.36097 1.17414 0.81415 0.71505 0.73846 0.89323 0.93045 0.90274 0.13453 0.25648 0.16982 1.17423 0.81392 0.74894 0.32126 0.89235 0.89518 0.86203 -0.11524 -0.10591 0.07350 1.17422 0.81389 0.74836 0.31979 0.89189 0.90361 0.86288 -0.11201 -0.11094 0.07487 1.17422 0.81378 0.75209 0.43212 0.89771 0.92462 0.84618 -0.01539 -0.05425 0.11124 1.17420 0.81377 0.75342 0.41231 0.90463 0.92719 0.85053 -0.02165 -0.04847 0.11081 1.17425 0.81389 0.76135 0.26798 0.92001 0.83680 0.87626 -0.02193 0.02992 0.12756 1.17425 0.81388 0.76132 0.26619 0.91984 0.83691 0.87570 -0.01632 0.03033 0.13076 1.17429 0.81411 0.75227 0.50980 0.83811 0.95901 0.83319 0.17016 0.17455 0.20919 1.17426 0.81409 0.75198 0.51021 0.84107 0.96582 0.83712 0.16933 0.16886 0.20485 1.17434 0.81400 0.74979 0.54325 0.89455 0.91568 0.81979 0.12515 0.13778 0.23730 1.17434 0.81401 0.74982 0.54146 0.89467 0.91464 0.82034 0.12490 0.13697 0.23672 1.17430 0.81413 0.74608 0.51845 0.88837 0.92511 0.83474 0.11477 0.12728 0.22718 1.17430 0.81413 0.74619 0.51945 0.88872 0.92496 0.83417 0.11501 0.12618 0.22680 1.17435 0.81413 0.75162 0.50785 0.88832 0.92582 0.81950 0.06235 0.15087 0.17332 1.17435 0.81413 0.75162 0.50862 0.88824 0.92602 0.81926 0.06151 0.15037 0.17302 1.17436 0.81415 0.75360 0.50833 0.90423 0.90366 0.82125 0.15807 -0.01509 0.19759 1.17436 0.81415 0.75365 0.50850 0.90426 0.90376 0.82103 0.15817 -0.01509 0.19737 0.51679 0.26770 0.51674 0.26695 0.51829 0.21827 0.51746 0.21730 0.49885 0.19959 0.49909 0.20007 0.52175 0.25710 0.52169 0.25624 0.52050 0.25059 0.52054 0.25059 0.52081 0.25513 0.52072 0.25502 0.52046 0.25431 0.52042 0.25416 0.0457 -0.0151 1.1268 1.1279 -107.7093 -85.7772 -112.6481 -8.1474 -0.0785 0.0896 -5.6644 16.2677 -10.6033 -8.1474 -0.0785 0.0896 0.7675 -0.1587 -1.9375 -0.0482 0.4540 57.1520 0.2275 -0.1066 13.6651 -26.9696 -5983.8796 -1012.1183 -496.2196 -29.7231 -0.4915 -118.4108 0.6051 -0.2810 0.2303 -1057.5242 -1128.1087 -284.5974 0.6070 -0.3968 -34.9199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:16,17,18,19,12,13,14,15,3,10,11,4,5,6,7,8,9,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s2s7;s1s4;s2s5;s6;s7;s8;s9;s12;s13;s14s16;s15s17;s3;s3;s10;s11;s1;s2;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.838062 0.000000 3.756892 3.756993 0.000000 2.290673 4.745927 1.515949 0.000000 4.747255 2.290639 1.515796 2.562135 0.000000 2.285769 5.071851 2.665511 1.454999 3.273314 0.000000 5.076401 2.285716 2.664807 3.274588 1.455004 3.855198 0.000000 1.399786 6.408887 3.813319 2.335101 4.561047 1.441193 4.936601 0.000000 6.411836 1.399815 3.812952 4.561095 2.335110 4.934213 1.441149 6.099473 0.000000 1.404734 5.960851 2.592294 1.394246 3.732058 2.283341 4.185678 2.283955 5.584746 0.000000 5.959588 1.404788 2.592664 3.730334 1.394171 4.181313 2.283305 5.581386 2.284021 5.008786 0.000000 3.621086 4.754616 3.367240 2.645238 3.518274 1.421112 4.117045 2.463301 4.837110 3.690045 3.994039 0.000000 4.763055 3.621081 3.365798 3.521073 2.645034 4.119975 1.421053 4.843473 2.463379 4.000821 3.689903 4.659338 0.000000 2.552579 7.307171 5.108712 3.688838 5.702651 2.502424 5.995251 1.412713 7.011954 3.670242 6.581981 2.885172 5.883147 0.000000 7.311523 2.552703 5.108111 5.703082 3.688803 5.993382 2.502301 7.012985 1.412711 6.586302 3.670343 5.876836 2.885233 7.819644 0.000000 4.175941 5.881599 4.754115 3.857796 4.877402 2.437769 5.312749 2.797592 5.919964 4.649843 5.272057 1.408086 5.708309 2.470729 6.796248 0.000000 5.890635 4.176020 4.752756 4.879902 3.857634 5.315161 2.437655 5.926414 2.797679 5.279048 4.649794 5.707242 1.408095 6.802803 2.470816 6.591974 0.000000 3.765615 7.058948 5.468820 4.261064 5.810184 2.836067 6.134228 2.411290 6.913872 4.642701 6.429442 2.469833 6.243210 1.409603 7.704692 1.427105 7.088492 0.000000 7.065834 3.765675 5.467727 5.811583 4.260886 6.134367 2.835845 6.917645 2.411267 6.435216 4.642672 6.239216 2.469798 7.708030 1.409616 7.084884 1.427110 7.768016 0.000000 4.302391 4.043154 1.109465 2.156348 2.139621 3.029431 3.525173 4.232334 4.445682 3.239829 2.682383 3.491576 4.411567 5.437245 5.822880 4.851458 5.771516 5.668585 6.360912 0.000000 4.042332 4.303636 1.109460 2.139486 2.156108 3.525303 3.026222 4.445328 4.230950 2.681468 3.242369 4.412469 3.485141 5.822678 5.434767 5.772263 4.845266 6.361264 5.664004 1.769745 0.000000 2.176186 6.439267 2.995439 2.246790 4.184279 3.353069 4.575711 3.310935 6.008138 1.089238 5.496732 4.741637 4.261944 4.653092 6.966525 5.737952 5.500774 5.702649 6.729185 3.655027 2.651961 0.000000 6.436025 2.176203 2.996273 4.181807 2.246757 4.570441 3.353046 6.003073 3.310983 5.495185 1.089238 4.254924 4.741485 6.960357 4.653194 5.493049 5.737899 6.721966 5.702628 2.653375 3.659518 5.991706 0.000000 1.017022 7.797012 4.685056 3.266507 5.698428 3.270239 5.938054 2.155719 7.294527 2.159787 6.945301 4.549806 5.461757 2.915622 8.116203 4.933666 6.491875 4.279181 7.744497 5.232900 4.836948 2.557712 7.435534 0.000000 7.796241 1.017019 4.685262 5.696711 3.266456 5.932715 3.270194 7.290554 2.155766 6.946096 2.159813 5.452214 4.549856 8.110469 2.915851 6.481126 4.933843 7.735898 4.279375 4.837944 5.234763 7.438531 2.557682 8.766187 0.000000 4.473598 3.902740 3.185496 2.981353 3.016001 2.187905 3.748381 3.462616 4.230126 4.252419 3.150581 1.094992 4.593148 3.980024 5.353525 2.181156 5.621465 3.464045 5.945753 3.169025 4.291699 5.217988 3.313992 5.452727 4.510240 0.000000 3.913812 4.473561 3.183732 3.020173 2.981111 3.753964 2.187920 4.239522 3.462703 3.158976 4.252201 4.596242 1.095015 5.363105 3.980108 5.626006 2.181195 5.953212 3.464054 4.290315 3.160783 3.321446 5.217744 4.522219 5.452734 4.747012 0.000000 2.898367 8.334378 6.008678 4.528846 6.675197 3.500078 6.894722 2.196658 7.957800 4.220815 7.622416 3.981190 6.625119 1.096030 8.695753 3.467099 7.473648 2.185178 8.459166 6.368991 6.617879 5.074143 8.022298 2.874087 9.156496 5.076010 6.004223 0.000000 8.337829 2.898665 6.008345 6.675189 4.528932 6.891858 3.500016 7.957608 2.196720 7.626238 4.221104 6.617444 3.981244 8.694152 1.096024 7.465154 3.467132 8.453880 2.185142 6.618439 6.367461 8.028286 5.074460 9.161349 2.874550 5.993393 5.076088 9.592770 0.000000 5.270822 6.048820 5.497828 4.792051 5.426117 3.433466 5.847661 3.893211 6.220328 5.692135 5.568506 2.171235 6.369717 3.451557 7.035351 1.095860 7.149788 2.181281 7.452990 5.498448 6.566816 6.775204 5.695136 6.024818 6.496239 2.511186 6.434122 4.357539 7.566883 0.000000 6.059986 5.270902 5.496375 5.429343 4.791924 5.851607 3.433410 6.229008 3.893294 5.576548 5.692096 6.370354 2.171312 7.044697 3.451602 7.151955 1.095858 7.459237 2.181254 6.565892 5.491328 5.703570 6.775158 6.509591 6.024992 6.431064 2.511333 7.578612 4.357497 7.768815 0.000000 4.697221 7.953687 6.557197 5.355376 6.847266 3.931808 7.117388 3.410118 7.812160 5.680257 7.396499 3.452833 7.195067 2.169572 8.519107 2.184880 7.938852 1.095954 8.563352 6.727228 7.457082 6.720948 7.661510 5.072350 8.569404 4.357013 6.930362 2.511259 9.210561 2.497951 8.260277 0.000000 7.961098 4.697301 6.556076 6.848726 5.355204 7.117618 3.931590 7.816275 3.410085 7.402551 5.680252 7.190980 3.452796 8.522861 2.169554 7.935086 2.184856 8.563471 1.095957 7.456726 6.722449 7.669112 6.720957 8.578795 5.072585 6.922711 4.357021 9.216537 2.511153 8.253615 2.497863 9.289833 0.000000 0.6608913 0.2427789 0.2361986 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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9227 LenP2D= 30503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.39D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -764.371761889424 -764.449327923602 -0.077566034178 -764.609001414986 -0.159673491384 -764.138401422947 0.470599992039 -764.626613653550 -0.488212230603 -764.678665588033 -0.052051934483 -764.679425142088 -0.000759554054 -764.679453947301 -0.000028805213 -764.679457928633 -0.000003981332 -764.679467179565 -0.000009250932 -764.679467427561 -0.000000247996 -764.679467394964 0.000000032597 -764.679467643650 -0.000000248686 -764.679467647262 -0.000000003612 -764.679467647295 -0.000000000033 -764.679467647353 -0.000000000058 -764.679467647353 0.000000000000 -764.679467647 17 7.621920933093e+02 -4.344422601855e+03 1.534376947981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340988. IVT= 165112 IEndB= 165112 NGot= 2818572288 MDV= 2533482921 LenX= 2533482921 LenY= 2533434956 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79761459e-02 -5.92472388e-03 4.43331589e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017453452 0.024838397 0.018263039 0.021161644 -0.029677144 0.021876058 0.015626104 -0.008946912 -0.008761307 0.014549005 -0.002081299 -0.011251875 -0.059127032 0.033507860 -0.046349510 0.004786136 -0.021934004 -0.008618976 0.011406476 0.023741596 -0.000236174 -0.019765824 0.011842695 0.015362092 0.023524575 -0.012701707 0.017762690 0.010962013 0.006260651 -0.004904506 -0.005519289 -0.025512876 0.004375354 0.000942944 -0.006484335 -0.002582897 -0.001522979 0.006988495 -0.003073270 -0.004045505 0.003952936 0.003366608 0.004382629 -0.004139860 0.003627921 0.010562015 -0.015516058 -0.011076628 -0.011201243 0.015387197 -0.011360078 -0.014266605 0.011300762 0.011668709 0.014253332 -0.011774378 0.011804631 -0.003080495 -0.004146860 -0.003026051 0.003224314 0.003922498 -0.002934407 0.005061637 0.001442771 -0.002315787 -0.004944501 -0.000520841 -0.002518077 -0.002250079 0.004950353 0.002943567 0.002693179 -0.004753977 0.003138316 0.004032924 -0.004459462 -0.003844307 -0.003963171 0.004509231 -0.003809783 -0.004325080 0.005081708 0.004045331 0.004406714 -0.005002535 0.004062757 -0.002410881 -0.005665183 -0.000537768 0.002334158 0.005607319 -0.000561222 -0.005413255 -0.000964888 0.002742461 0.005379591 0.000947849 0.002723091 0.059127032 0.013192441 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -764.699875108645 -764.700762519481 -0.000887410836 -764.700762636475 -0.000000116994 -764.700763848912 -0.000001212437 -764.700905639314 -0.000141790402 -764.700905628777 0.000000010538 -764.700905800105 -0.000000171329 -764.700905914232 -0.000000114127 -764.700905925119 -0.000000010887 -764.700905925151 -0.000000000032 -764.700905925236 -0.000000000084 -764.700905925 11 7.607698995223e+02 -4.348644670773e+03 1.537475396244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340988. IVT= 165112 IEndB= 165112 NGot= 2818572288 MDV= 2533482921 LenX= 2533482921 LenY= 2533434956 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.035729 -14.035718 -9.929313 -9.929293 -9.923971 -9.923946 -9.901132 -9.897624 -9.897605 -9.893725 -9.893718 -9.892738 -9.892725 -9.892505 -9.892488 -9.889800 -9.889761 -9.887215 -9.887188 -0.889174 -0.888709 -0.753536 -0.751954 -0.730373 -0.701539 -0.659420 -0.657965 -0.655576 -0.642768 -0.618175 -0.556646 -0.555458 -0.528221 -0.527479 -0.515653 -0.488398 -0.480071 -0.469390 -0.431254 -0.425775 -0.414783 -0.408563 -0.392239 -0.391906 -0.373893 -0.373394 -0.367355 -0.367270 -0.356999 -0.356563 -0.341243 -0.331902 -0.325372 -0.304158 -0.297490 -0.289128 -0.287433 -0.284187 -0.283536 -0.238678 -0.228094 -0.192400 -0.191526 -0.172872 -0.169393 -0.036268 -0.035539 -0.002940 -0.001186 0.027347 0.036015 0.054608 0.055873 0.100231 0.103274 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2.997668 2.598568 2.677921 2.781202 2.866960 3.067130 2.727692 2.952322 2.778943 3.445979 3.864251 2.904701 3.237141 57.411216 57.405804 57.406790 57.405931 57.411428 57.403687 57.408409 57.402983 57.407176 57.404021 57.395436 57.398159 57.398219 57.383626 57.393902 57.381561 57.386783 80.072518 80.072420 7.607698995223D+02 PT6748S 2017-04-12T23:20:57.000+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 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.378360 -0.382992 -0.729046 0.439731 0.433447 0.117685 0.123268 0.213922 0.207144 -0.434688 -0.437595 -0.411627 -0.407852 -0.370411 -0.369921 -0.268121 -0.267142 -0.220147 -0.220167 0.215504 0.216317 0.263438 0.265236 0.301560 0.300839 0.221151 0.222075 0.228911 0.228872 0.224056 0.224265 0.225232 0.225417 0.00000 -9.92395 -9.90113 -9.89762 -9.89761 -9.89373 -9.89372 -9.89274 -9.89273 -9.89251 -9.89249 -9.88980 -9.88976 -9.88722 -9.88719 -0.88917 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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 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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 1.15912 0.83117 0.82490 0.72485 1.05955 0.99955 1.06413 0.28231 0.17329 0.29102 1.15912 0.83117 0.82490 0.72487 1.06034 0.99908 1.06378 0.28383 0.17251 0.29034 1.17419 0.81415 0.71597 0.73516 0.88179 0.92193 0.89669 0.13788 0.25867 0.18355 1.17430 0.81400 0.74486 0.37561 0.86282 0.88801 0.86044 0.00259 -0.14471 -0.04136 1.17430 0.81400 0.74485 0.37555 0.86256 0.88822 0.86060 0.00455 -0.14584 -0.04239 1.17430 0.81379 0.74721 0.50474 0.85433 0.91112 0.86034 0.03889 -0.05499 0.05327 1.17430 0.81379 0.74722 0.50466 0.85400 0.91148 0.86036 0.04050 -0.05580 0.05221 1.17433 0.81394 0.75940 0.31724 0.89969 0.82525 0.86689 0.04005 0.02651 0.06215 1.17433 0.81394 0.75940 0.31717 0.89906 0.82511 0.86767 0.04133 0.02604 0.06134 1.17434 0.81417 0.74939 0.53617 0.81471 0.94170 0.84377 0.19262 0.16694 0.23265 1.17434 0.81417 0.74939 0.53619 0.81495 0.94213 0.84311 0.19331 0.16682 0.23214 1.17437 0.81398 0.75061 0.56169 0.86099 0.91333 0.83961 0.16594 0.14937 0.16164 1.17437 0.81398 0.75059 0.56170 0.86014 0.91376 0.84005 0.16655 0.14884 0.16199 1.17433 0.81416 0.74565 0.52648 0.86116 0.92040 0.85002 0.17611 0.12929 0.15545 1.17433 0.81416 0.74565 0.52650 0.86060 0.92074 0.85023 0.17670 0.12863 0.15542 1.17439 0.81416 0.75123 0.52400 0.84799 0.91485 0.84589 0.09683 0.13791 0.15515 1.17439 0.81416 0.75124 0.52393 0.84738 0.91532 0.84601 0.09820 0.13775 0.15383 1.17441 0.81419 0.75352 0.52601 0.85779 0.89362 0.84974 0.17204 -0.01589 0.19141 1.17441 0.81419 0.75352 0.52602 0.85706 0.89400 0.85008 0.17284 -0.01665 0.19137 0.51086 0.27262 0.51086 0.27275 0.51519 0.21630 0.51519 0.21626 0.49459 0.20421 0.49459 0.20420 0.51517 0.24558 0.51517 0.24568 0.51525 0.26034 0.51525 0.26033 0.51661 0.26648 0.51661 0.26646 0.51644 0.26514 0.51644 0.26514 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 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.409905 -0.409940 -0.719974 0.463430 0.463582 0.097000 0.097281 0.214545 0.214599 -0.466460 -0.466556 -0.391535 -0.391976 -0.353054 -0.352975 -0.262412 -0.262225 -0.216848 -0.216850 0.216523 0.216392 0.268506 0.268555 0.301200 0.301206 0.239252 0.239146 0.224412 0.224422 0.216906 0.216924 0.218416 0.218414 0.00000 -6.90110756e-04 -8.47858716e-04 -3.82289376e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0018 -0.0022 -0.9717 0.9717 -106.4986 -84.0076 -108.9124 -16.1201 0.0526 -0.1028 -6.6924 15.7986 -9.1062 -16.1201 0.0526 -0.1028 -0.3962 -0.1562 0.9664 0.0813 0.2488 48.0301 0.1665 0.0586 -11.0919 9.0721 -4573.7503 -1044.9821 -1119.7995 104.7732 -3.6915 105.9615 0.4834 -3.8591 1.2597 -773.5966 -895.2099 -370.0975 -0.5227 -0.2739 134.4976 0 -764.7009059 9.701E-9 1.617E-5 -4.9756274,11.7458867,-6.7702593,-11.9849027,0.0391312,-0.0764038 C01 [X(C17H14N2)] -0.0006901 -0.0008479 -0.3822894 @ 0.000042456 0.000034392 0.000024954 -0.000045471 -0.000015020 0.000012401 -0.000014900 -0.000012913 -0.000003219 -0.000007832 0.000025272 -0.000047277 0.000016553 0.000048624 0.000032620 -0.000010794 -0.000022412 -0.000005097 -0.000006122 -0.000002476 -0.000033688 -0.000023339 -0.000025421 0.000001450 0.000028506 0.000021114 0.000002835 0.000006545 0.000000410 0.000035177 0.000019104 -0.000035460 0.000003646 0.000001964 0.000006218 -0.000018438 0.000004586 0.000005714 0.000003504 0.000010379 0.000013489 -0.000001747 -0.000013873 -0.000009077 0.000006275 0.000001162 0.000007227 0.000001652 0.000001692 -0.000016666 0.000000605 -0.000002277 -0.000003776 0.000006083 0.000009693 0.000004382 0.000013410 0.000003764 -0.000015962 0.000010843 -0.000010208 0.000001557 -0.000014887 0.000007850 -0.000004159 -0.000009809 -0.000014304 0.000003603 -0.000001333 -0.000025303 -0.000011628 -0.000020708 0.000024887 0.000010252 -0.000018342 0.000000384 0.000000949 0.000011918 0.000002379 -0.000004946 0.000013860 -0.000002329 -0.000000293 -0.000000281 0.000001162 -0.000005039 -0.000005735 -0.000004109 -0.000002293 -0.000000299 -0.000001522 0.000004104 -0.000001956 0.000002172 0.000001329 0.000001557 -0.000002853 -0.000001098 0.000000026 232.19529999999992 AuxInfo=1/0/N:16,17,18,19,12,13,14,15,3,10,11,4,5,6,7,8,9,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s2s7;s1s4;s2s5;s6;s7;s8;s9;s12;s13;s14s16;s15s17;s3;s3;s10;s11;s1;s2;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000003071 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.19529999999992 0 1 AuxInfo=1/0/N:16,17,18,19,12,13,14,15,3,10,11,4,5,6,7,8,9,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s2s7;s1s4;s2s5;s6;s7;s8;s9;s12;s13;s14s16;s15s17;s3;s3;s10;s11;s1;s2;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18352.inp" -scrdir="/scratch/" chk=000003071-Freq.chk nprocshared=12 mem=21GB #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 000003071 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000146 0.000044 0.070270 0.030186 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.223184e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1285.6984362881 218 512 218 65 65 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 33 33 33 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 0 232.19529999999992 AuxInfo=1/0/N:16,17,18,19,12,13,14,15,3,10,11,4,5,6,7,8,9,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s2s7;s1s4;s2s5;s6;s7;s8;s9;s12;s13;s14s16;s15s17;s3;s3;s10;s11;s1;s2;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.838062 0.000000 3.756892 3.756993 0.000000 2.290673 4.745928 1.515949 0.000000 4.747254 2.290640 1.515796 2.562135 0.000000 2.285769 5.071851 2.665511 1.454999 3.273314 0.000000 5.076400 2.285717 2.664807 3.274587 1.455005 3.855198 0.000000 1.399786 6.408887 3.813319 2.335101 4.561046 1.441193 4.936600 0.000000 6.411836 1.399815 3.812952 4.561095 2.335111 4.934213 1.441150 6.099474 0.000000 1.404734 5.960851 2.592294 1.394246 3.732057 2.283340 4.185677 2.283955 5.584746 0.000000 5.959588 1.404788 2.592664 3.730334 1.394171 4.181313 2.283305 5.581386 2.284021 5.008786 0.000000 3.621086 4.754616 3.367240 2.645238 3.518273 1.421112 4.117045 2.463302 4.837110 3.690045 3.994038 0.000000 4.763054 3.621082 3.365798 3.521073 2.645035 4.119975 1.421053 4.843473 2.463380 4.000821 3.689903 4.659338 0.000000 2.552579 7.307171 5.108713 3.688839 5.702651 2.502425 5.995251 1.412713 7.011955 3.670242 6.581982 2.885173 5.883147 0.000000 7.311522 2.552703 5.108111 5.703082 3.688804 5.993382 2.502302 7.012985 1.412711 6.586302 3.670343 5.876836 2.885233 7.819645 0.000000 4.175941 5.881600 4.754115 3.857796 4.877402 2.437770 5.312749 2.797593 5.919965 4.649843 5.272058 1.408087 5.708310 2.470729 6.796248 0.000000 5.890635 4.176020 4.752756 4.879903 3.857635 5.315161 2.437656 5.926414 2.797679 5.279048 4.649793 5.707243 1.408096 6.802803 2.470815 6.591975 0.000000 3.765614 7.058948 5.468820 4.261064 5.810183 2.836067 6.134227 2.411290 6.913872 4.642700 6.429442 2.469833 6.243210 1.409603 7.704692 1.427105 7.088492 0.000000 7.065834 3.765675 5.467727 5.811582 4.260887 6.134367 2.835845 6.917644 2.411268 6.435216 4.642671 6.239216 2.469798 7.708030 1.409616 7.084884 1.427109 7.768015 0.000000 4.302391 4.043155 1.109465 2.156347 2.139620 3.029430 3.525173 4.232334 4.445683 3.239828 2.682383 3.491575 4.411567 5.437245 5.822881 4.851458 5.771516 5.668584 6.360913 0.000000 4.042332 4.303637 1.109461 2.139486 2.156108 3.525303 3.026221 4.445329 4.230951 2.681468 3.242369 4.412469 3.485142 5.822679 5.434768 5.772264 4.845266 6.361265 5.664004 1.769746 0.000000 2.176187 6.439268 2.995439 2.246790 4.184279 3.353069 4.575710 3.310936 6.008138 1.089239 5.496731 4.741637 4.261944 4.653092 6.966526 5.737953 5.500775 5.702649 6.729184 3.655026 2.651961 0.000000 6.436025 2.176204 2.996273 4.181807 2.246757 4.570441 3.353046 6.003074 3.310983 5.495185 1.089238 4.254924 4.741486 6.960358 4.653195 5.493050 5.737900 6.721967 5.702628 2.653376 3.659518 5.991706 0.000000 1.017023 7.797013 4.685057 3.266508 5.698428 3.270239 5.938055 2.155720 7.294528 2.159788 6.945302 4.549806 5.461757 2.915622 8.116203 4.933667 6.491876 4.279181 7.744497 5.232901 4.836949 2.557712 7.435535 0.000000 7.796240 1.017018 4.685261 5.696710 3.266456 5.932715 3.270194 7.290553 2.155766 6.946095 2.159812 5.452213 4.549856 8.110469 2.915852 6.481126 4.933843 7.735898 4.279375 4.837943 5.234762 7.438531 2.557681 8.766186 0.000000 4.473598 3.902740 3.185496 2.981353 3.016001 2.187905 3.748381 3.462616 4.230127 4.252418 3.150581 1.094991 4.593148 3.980024 5.353526 2.181156 5.621465 3.464046 5.945753 3.169024 4.291699 5.217988 3.313992 5.452728 4.510239 0.000000 3.913812 4.473561 3.183732 3.020174 2.981111 3.753964 2.187920 4.239523 3.462703 3.158976 4.252201 4.596242 1.095014 5.363106 3.980108 5.626007 2.181195 5.953211 3.464053 4.290315 3.160783 3.321446 5.217744 4.522220 5.452733 4.747011 0.000000 2.898367 8.334378 6.008678 4.528846 6.675196 3.500078 6.894722 2.196658 7.957800 4.220815 7.622416 3.981190 6.625118 1.096029 8.695753 3.467099 7.473648 2.185178 8.459166 6.368990 6.617879 5.074143 8.022298 2.874087 9.156495 5.076010 6.004223 0.000000 8.337829 2.898665 6.008345 6.675189 4.528933 6.891859 3.500017 7.957608 2.196721 7.626238 4.221105 6.617444 3.981245 8.694152 1.096024 7.465154 3.467132 8.453880 2.185143 6.618439 6.367462 8.028286 5.074460 9.161349 2.874551 5.993393 5.076088 9.592770 0.000000 5.270821 6.048820 5.497828 4.792051 5.426116 3.433466 5.847661 3.893211 6.220328 5.692134 5.568506 2.171235 6.369717 3.451558 7.035351 1.095859 7.149788 2.181281 7.452990 5.498447 6.566817 6.775204 5.695136 6.024818 6.496238 2.511186 6.434122 4.357539 7.566883 0.000000 6.059985 5.270902 5.496375 5.429343 4.791925 5.851607 3.433410 6.229008 3.893295 5.576548 5.692096 6.370354 2.171312 7.044698 3.451602 7.151956 1.095858 7.459237 2.181254 6.565892 5.491328 5.703570 6.775159 6.509591 6.024992 6.431064 2.511333 7.578612 4.357497 7.768815 0.000000 4.697221 7.953688 6.557197 5.355376 6.847267 3.931809 7.117388 3.410118 7.812161 5.680257 7.396500 3.452834 7.195067 2.169573 8.519107 2.184880 7.938852 1.095955 8.563352 6.727228 7.457083 6.720949 7.661511 5.072350 8.569403 4.357014 6.930362 2.511260 9.210561 2.497951 8.260278 0.000000 7.961097 4.697300 6.556075 6.848726 5.355204 7.117618 3.931590 7.816275 3.410085 7.402551 5.680251 7.190980 3.452796 8.522861 2.169553 7.935086 2.184855 8.563470 1.095957 7.456726 6.722449 7.669112 6.720957 8.578796 5.072585 6.922711 4.357021 9.216536 2.511153 8.253615 2.497863 9.289833 0.000000 C17H14N2 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 0 232.19529999999992 AuxInfo=1/0/N:16,17,18,19,12,13,14,15,3,10,11,4,5,6,7,8,9,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s2s7;s1s4;s2s5;s6;s7;s8;s9;s12;s13;s14s16;s15s17;s3;s3;s10;s11;s1;s2;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6608913 0.2427789 0.2361986 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= 10153 NPrTT= 52444 LenC2= 9227 LenP2D= 30503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.39D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -764.423717319985 -764.475943039657 -0.052225719673 -764.615107678811 -0.139164639154 -764.214836605753 0.400271073058 -764.663241606311 -0.448405000558 -764.699949634860 -0.036708028550 -764.700887944953 -0.000938310093 -764.700898912737 -0.000010967784 -764.700885125092 0.000013787645 -764.700885063450 0.000000061642 -764.700885467689 -0.000000404239 -764.700885569889 -0.000000102200 -764.700885595356 -0.000000025467 -764.700885596316 -0.000000000960 -764.700885596539 -0.000000000223 -764.700885596578 -0.000000000039 -764.700885597 16 7.607699165979e+02 -4.348644919064e+03 1.537475680581e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290341348. IVT= 165472 IEndB= 165472 NGot= 2818572288 MDV= 2533482561 LenX= 2533482561 LenY= 2533434596 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185700. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 5.31D+02 1.02D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 9.27D+01 1.04D+00. 99 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 8.04D-01 8.42D-02. 99 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 2.52D-04 1.21D-03. 75 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 7.43D-08 2.11D-05. 9 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 6.87D-12 2.02D-07. 3 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 1.97D-15 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 483 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.936 13.188 198.661 0.023 0.118 165.064 335.580 59.562 465.287 0.203 0.644 326.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2171.900S 2017-04-12T23:24:11.000+02:00 -14.03573 -14.03572 -9.92931 -9.92929 -9.92396 -9.92394 -9.90114 -9.89762 -9.89760 -9.89372 -9.89371 -9.89273 -9.89272 -9.89251 -9.89249 -9.88980 -9.88976 -9.88722 -9.88719 -0.88917 -0.88870 -0.75354 -0.75196 -0.73037 -0.70153 -0.65942 -0.65796 -0.65557 -0.64276 -0.61817 -0.55664 -0.55545 -0.52822 -0.52748 -0.51565 -0.48840 -0.48007 -0.46939 -0.43125 -0.42577 -0.41478 -0.40856 -0.39224 -0.39190 -0.37389 -0.37339 -0.36736 -0.36727 -0.35700 -0.35656 -0.34124 -0.33190 -0.32537 -0.30416 -0.29749 -0.28913 -0.28743 -0.28419 -0.28354 -0.23867 -0.22809 -0.19240 -0.19152 -0.17287 -0.16939 -0.03627 -0.03554 -0.00293 -0.00119 0.02734 0.03601 0.05461 0.05588 0.10022 0.10326 0.11103 0.11865 0.12279 0.12566 0.13022 0.13749 0.14019 0.15006 0.15388 0.15440 0.16019 0.16104 0.17353 0.17371 0.19109 0.19482 0.20807 0.21351 0.22150 0.22371 0.22734 0.23328 0.24394 0.24650 0.25441 0.27554 0.27872 0.28600 0.29674 0.29726 0.30403 0.32331 0.33007 0.33606 0.34302 0.34739 0.35486 0.35617 0.35880 0.36113 0.36502 0.37410 0.37713 0.37829 0.38273 0.38927 0.39081 0.39377 0.40426 0.40912 0.41347 0.41760 0.41798 0.42772 0.43482 0.43743 0.43890 0.46265 0.46906 0.47913 0.48181 0.48569 0.49723 0.51067 0.52660 0.53721 0.54088 0.57070 0.57140 0.58456 0.58733 0.58904 0.59508 0.60417 0.61922 0.62316 0.63600 0.65033 0.65577 0.66008 0.68116 0.70754 0.71569 0.73026 0.75695 0.79044 0.80218 0.81350 0.83488 0.84093 0.84737 0.86727 0.90376 0.92187 0.93344 0.94646 0.95868 0.96754 0.96847 0.98669 0.99262 1.00412 1.02430 1.03938 1.10279 1.10910 1.12285 1.12441 1.14557 1.16459 1.18912 1.19402 1.21701 1.23776 1.25572 1.29208 1.30138 1.31602 1.34748 1.39315 1.46335 1.46950 1.48949 1.49887 22.29168 22.37949 22.51690 22.53082 22.57380 22.58810 22.58831 22.60342 22.64816 22.66156 22.69096 22.69550 22.70623 22.74607 22.77311 22.80362 22.81665 31.50321 31.50576 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 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.409778 -0.409820 -0.720257 0.463551 0.463689 0.097275 0.097553 0.214226 0.214290 -0.466562 -0.466666 -0.391582 -0.391998 -0.353035 -0.352962 -0.262423 -0.262238 -0.216861 -0.216865 0.216609 0.216474 0.268509 0.268561 0.301189 0.301195 0.239248 0.239138 0.224425 0.224432 0.216906 0.216927 0.218426 0.218424 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 N N C C C C C C C C C C C C C C C C C -0.108589 -0.108625 -0.287174 0.463551 0.463689 0.097275 0.097553 0.214226 0.214290 -0.198053 -0.198105 -0.152334 -0.152860 -0.128611 -0.128530 -0.045517 -0.045311 0.001565 0.001559 0.00000 -1.39270408e-03 -2.16875220e-03 3.82484156e-01 1.98936063e+02 1.31877854e+01 1.98660684e+02 2.25762249e-02 1.18110352e-01 1.65064271e+02 -7.0861 -1.8164 0.0002 0.0005 0.0006 9.1490 17.6561 38.1438 43.4080 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6188 38.1406 43.4069 127.9941 134.1197 212.8818 219.7839 221.6614 238.3851 323.7815 340.0253 421.8816 422.8767 437.3741 452.1175 493.5886 494.7698 525.3518 535.6320 571.3232 574.5538 575.7078 583.5840 615.4438 635.6449 713.9845 740.8455 747.3582 748.3388 750.3056 757.4551 761.6091 776.8119 794.7015 812.2500 850.9129 851.3277 867.2317 868.6251 930.0701 932.7825 934.6311 971.4182 971.4606 1011.1871 1011.4420 1049.7268 1067.5574 1093.5231 1093.5587 1129.6993 1132.4024 1163.5650 1166.3582 1181.2162 1230.1177 1231.2618 1249.4775 1256.9951 1283.5320 1292.7819 1328.3108 1351.5090 1354.4379 1388.2610 1389.0392 1420.3838 1420.8139 1457.8676 1458.3756 1459.6643 1483.1084 1484.0329 1559.9203 1562.0630 1585.5435 1587.1633 1631.3783 1632.2306 2955.3426 3000.3001 3121.9069 3121.9589 3132.8224 3132.9042 3148.2124 3148.3651 3162.9056 3163.0218 3214.1033 3214.1562 3614.8850 3615.0372 5.2178 4.4713 5.1093 4.7410 4.8282 3.4886 4.9088 4.2082 2.9822 3.8898 6.5923 2.8398 2.8501 4.2360 3.1812 1.3117 1.2331 4.8634 5.3739 5.8776 3.5077 3.0368 3.4653 2.9042 4.3269 3.6356 4.1292 1.3389 1.3408 4.9449 4.7449 3.9092 2.5072 1.3966 1.9920 1.4609 1.5339 5.3267 4.9327 1.5960 1.3828 1.6839 1.3003 1.3007 2.1337 2.1038 4.6792 3.9426 1.5865 1.6180 1.4343 1.4527 1.1212 1.0964 1.2405 1.6842 2.7017 1.8077 1.4094 1.9825 2.1505 2.2797 1.5747 1.7711 5.4304 4.9634 2.3622 2.3679 2.1658 4.2380 1.4770 3.0731 2.9487 6.3979 5.9498 6.2623 6.1375 6.9795 6.9053 1.0597 1.1000 1.0849 1.0849 1.0893 1.0893 1.0949 1.0949 1.0999 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