Gaussian 09 GINC-KIMIK2070 CBGUSER 000129556 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.15349999999984 0 1 AuxInfo=1/0/N:12,17,18,14,15,19,20,10,16,13,8,7,9,11,6,4,3,5,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,9.3,10.3,15.1/rA:37OOOOON1CCCCCCC3C3C3C3C3C3CC2HHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s8;s1s2s9;s10;s2;s13;s13;;s14s16;s15s16;s16;s6s19;s7;s8;s9;s10;s11;s12;s12;s12;s3;s4;s5;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4655.inp" -scrdir="/scratch/" chk=000129556.chk nprocshared=4 mem=3GB #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 000129556 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 19 10 11 11 13 7 29 8 30 9 31 20 8 9 21 10 22 11 23 12 24 25 26 27 28 14 15 17 32 18 33 17 18 19 34 35 20 36 37 1.4312 1.4316 1.4235 1.3696 1.4258 0.9725 1.4255 0.9718 1.4284 0.972 1.1604 1.5293 1.5295 1.097 1.535 1.0969 1.5275 1.0955 1.5263 1.0977 1.0987 1.0956 1.0935 1.0957 1.3906 1.3906 1.3949 1.0863 1.3949 1.0851 1.3947 1.3949 1.4911 1.0868 1.0869 1.4742 1.0972 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 7 8 9 3 3 3 8 8 9 4 4 4 7 7 10 5 5 5 7 7 11 1 1 1 8 8 12 1 1 1 2 2 9 10 10 10 26 26 27 2 2 14 13 13 17 13 13 18 17 17 18 14 14 16 15 15 16 16 16 16 20 20 36 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 11 13 29 30 31 8 9 21 9 21 21 7 10 22 10 22 22 7 11 23 11 23 23 8 12 24 12 24 24 2 9 25 9 25 25 26 27 28 27 28 28 14 15 15 17 32 32 18 33 33 18 19 19 16 34 34 16 35 35 20 36 37 36 37 37 114.1993 116.7414 107.4155 107.7831 108.3992 109.2217 109.9093 106.8489 110.9695 109.9544 109.8463 108.1335 110.2629 107.4056 110.0928 109.5907 111.2668 109.9368 107.7302 107.2274 110.9214 109.5921 111.3423 111.0524 106.9822 109.1067 111.9992 110.2098 107.3466 112.4394 110.6443 106.148 109.7478 109.7859 107.921 110.8774 111.8932 110.2588 108.7798 106.6123 108.2391 119.6708 119.7076 120.6216 119.6911 120.533 119.7759 119.6819 121.6249 118.6824 120.0067 119.9995 119.9938 119.9964 119.2504 120.7531 120.0023 119.2687 120.7282 112.5825 109.8254 109.8272 109.537 109.5222 105.2883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 6 6 20 20 19 19 27 27 -1 -2 179.6302 estimate D2E/DX2|estimate D2E/DX2 180.2291 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 11 11 11 10 10 10 13 13 13 11 11 29 29 29 30 30 30 31 31 31 3 3 3 9 9 9 21 21 21 3 3 3 8 8 8 21 21 21 4 4 4 7 7 7 22 22 22 5 5 5 7 7 7 23 23 23 1 1 1 8 8 8 24 24 24 2 2 15 15 2 2 14 14 13 13 32 32 13 13 33 33 18 18 19 19 17 17 19 19 17 17 17 18 18 18 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 10 10 10 11 11 11 11 11 11 13 13 7 7 7 8 8 8 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 19 8 12 24 2 9 25 1 9 25 14 15 8 9 21 7 10 22 7 11 23 4 10 22 4 10 22 4 10 22 5 11 23 5 11 23 5 11 23 1 12 24 1 12 24 1 12 24 1 2 25 1 2 25 1 2 25 26 27 28 26 27 28 26 27 28 17 32 17 32 18 33 18 33 16 34 16 34 16 35 16 35 14 34 14 34 15 35 15 35 20 36 37 20 36 37 -59.3077 178.1969 62.3663 -64.2235 58.8856 175.7201 -86.8786 149.5114 31.0484 -120.007 59.9745 -56.6386 -178.6015 62.2576 -169.7933 69.7925 -51.6018 70.5881 -50.3936 -170.3389 66.2921 -173.1874 -50.4943 -172.3862 -51.8657 70.8274 -50.6542 69.8662 -167.4406 54.0006 173.0445 -63.6132 -66.9163 52.1276 175.4699 171.2885 -69.6676 53.6747 173.7025 -66.7563 52.6754 54.4729 174.014 -66.5543 -67.2287 52.3124 171.7441 66.1538 -169.1908 -49.5807 -54.2096 70.4459 -169.944 -176.5395 -51.8841 67.726 63.1635 -175.1946 -54.6722 -58.7389 62.903 -176.5746 -179.839 -58.1971 62.3253 179.9871 -0.005 0.0057 -179.9864 -179.989 1.2208 -0.0076 -178.7979 0.0004 179.9249 179.9926 -0.0829 0.0034 -179.6695 178.8292 -0.8437 -0.0046 -179.9279 -179.9868 0.0899 0.0027 179.6708 179.9849 -0.347 -90.0028 147.6568 32.3198 90.0149 -32.3254 -147.6625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 222 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10216 LenP2D= 32846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.55D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00414 0.00483 0.00611 0.00695 0.00874 0.01163 0.01331 0.01356 0.01370 0.01640 0.02034 0.02149 0.02157 0.02164 0.02181 0.02185 0.02203 0.02250 0.02354 0.02969 0.03153 0.04030 0.04668 0.04837 0.04853 0.05319 0.05523 0.05555 0.05700 0.05947 0.06398 0.06609 0.07026 0.07111 0.07563 0.07765 0.08184 0.08384 0.08882 0.08925 0.10737 0.10759 0.13928 0.15672 0.15943 0.15975 0.15999 0.16000 0.16000 0.16004 0.16008 0.16040 0.16085 0.16314 0.16544 0.17001 0.17152 0.18433 0.19537 0.19728 0.22012 0.22385 0.22912 0.23460 0.24301 0.25020 0.27288 0.28026 0.28629 0.28842 0.29586 0.30229 0.33378 0.33802 0.33892 0.33980 0.33996 0.34020 0.34083 0.34171 0.34182 0.34240 0.34404 0.34820 0.35178 0.35185 0.35275 0.35475 0.35533 0.39797 0.41347 0.41462 0.41586 0.42284 0.42524 0.43526 0.46557 0.46658 0.47559 0.48136 0.51500 0.52705 0.52922 0.53029 1.25063 RFO step: Lambda=-5.83172764D-07. 1 2 3 0.00173616 0.00000127 0.00000000 0.00000102 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.83451 2.77244 2.75678 2.67414 2.75253 1.87631 2.78661 1.86909 2.76704 1.87700 2.25524 2.91056 2.91616 2.10180 2.92696 2.10193 2.92018 2.08003 2.88509 2.09355 2.08757 2.08870 2.08847 2.08411 2.67176 2.67433 2.66085 2.06751 2.66914 2.06535 2.67900 2.67222 2.89327 2.07175 2.07231 2.79534 2.09036 2.09049 1.97834 2.06994 1.85979 1.91884 1.89101 1.94469 1.90129 1.92955 1.93872 1.87198 1.87647 1.82959 1.94912 1.92265 1.92607 1.91826 1.91659 2.00136 1.88206 1.82892 1.89941 1.91388 1.93769 1.89330 1.84946 1.89319 1.99618 1.89588 1.93275 1.96945 1.91581 1.81882 1.88035 1.94280 1.93717 1.93894 1.92895 1.92310 1.90232 1.88931 1.87975 2.01112 2.16727 2.10473 2.08736 2.07748 2.11833 2.07618 2.10847 2.09794 2.07193 2.10410 2.10700 2.10874 2.08170 2.09274 2.11735 2.07566 2.09007 1.96885 1.93043 1.92956 1.88406 1.88507 1.86188 3.13224 3.14116 -1.04545 3.08676 1.01087 -1.02138 1.07606 -3.13146 -1.25337 2.91214 0.78449 -2.91774 0.23549 -0.91557 -3.06048 1.16440 -2.82705 1.37045 -0.76421 1.20018 -0.91845 -2.98384 1.07962 -3.10250 -0.98619 -3.08024 -0.97918 1.13713 -1.03431 1.06675 -3.10012 1.02032 3.12943 -1.03113 -1.12816 0.98095 3.10358 3.11183 -1.06225 1.06038 2.99780 -1.22553 0.94320 0.97007 3.02992 -1.08454 -1.14724 0.91261 3.08134 1.17179 -2.96061 -0.82948 -1.00910 1.14169 -3.01037 -3.11716 -0.96637 1.16476 1.10035 -3.06884 -0.99338 -0.98430 1.12970 -3.07802 -3.13324 -1.01925 1.05622 -3.13498 0.01255 -0.00457 -3.14023 3.14107 0.03624 0.01170 -3.09313 -0.00497 3.13795 3.13055 -0.00972 -0.00957 -3.13561 3.09549 -0.03055 0.00707 -3.13585 3.13024 -0.01268 0.00029 3.12620 -3.12285 0.00306 -1.56015 2.61094 0.55262 1.56265 -0.54945 -2.60777 -0.00015 0.00008 0.00026 0.00011 0.00003 -0.00003 -0.00003 -0.00003 -0.00009 0.00000 -0.00018 -0.00006 -0.00008 -0.00004 0.00004 -0.00007 -0.00002 -0.00001 0.00001 -0.00004 -0.00003 -0.00004 0.00001 -0.00003 -0.00004 0.00005 0.00001 -0.00003 -0.00008 -0.00001 -0.00008 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00002 -0.00001 -0.00007 -0.00002 -0.00002 -0.00005 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00005 0.00002 0.00003 -0.00003 -0.00001 0.00004 -0.00002 -0.00003 0.00006 0.00004 -0.00003 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00016 0.00002 0.00004 0.00000 0.00001 -0.00002 0.00002 -0.00004 -0.00002 -0.00002 -0.00001 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 0.00000 0.00008 0.00005 0.00010 0.00009 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00004 -0.00003 0.00000 -0.00001 -0.00003 -0.00004 -0.00005 -0.00003 0.00000 -0.00003 -0.00005 0.00004 -0.00003 -0.00002 -0.00005 0.00000 -0.00003 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00004 0.00002 0.00002 -0.00007 -0.00004 -0.00004 0.00008 -0.00004 0.00003 -0.00001 -0.00003 -0.00008 -0.00004 -0.00001 -0.00002 0.00008 0.00006 0.00001 -0.00002 -0.00008 -0.00004 0.00004 0.00008 -0.00009 -0.00007 -0.00007 0.00005 0.00009 0.00008 -0.00009 -0.00003 -0.00008 0.00012 -0.00009 0.00017 0.00001 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0.00012 0.00003 -0.00008 -0.00016 0.00001 -0.00013 0.00004 0.00001 -0.00001 -0.00005 -0.00003 -0.00007 -0.00007 0.00046 -0.00009 -0.00039 -0.00004 -0.00008 -0.00029 -0.00010 -0.00002 0.00014 0.00011 0.00019 0.00000 -0.00054 0.00014 -0.00003 0.00021 0.00022 0.00002 -0.00006 0.00003 -0.00028 0.00034 -0.00004 0.00053 0.00010 0.00033 -0.00035 -0.00064 0.00010 -0.00019 0.00004 0.00028 -0.00019 -0.00018 0.00027 -0.00002 0.00016 -0.00004 -0.00002 0.00012 -0.00021 -0.00004 -0.00006 0.00011 -0.00012 -0.00009 0.00020 -0.00005 -0.00028 0.00033 0.00011 -0.00011 0.00000 0.00000 0.00017 -0.00017 -0.00005 0.00014 -0.00009 -0.00010 0.00002 0.00008 -0.00012 -0.00010 0.00023 -0.00016 0.00180 0.00140 0.00146 0.00111 -0.00032 -0.00066 -0.00018 -0.00059 -0.00038 -0.00047 -0.00069 -0.00179 -0.00240 -0.00231 -0.00247 -0.00146 -0.00114 -0.00115 0.00051 0.00090 0.00096 0.00094 0.00029 0.00067 0.00070 0.00005 0.00043 0.00107 0.00042 0.00081 0.00074 0.00047 0.00046 0.00109 0.00083 0.00081 0.00077 0.00050 0.00048 -0.00150 -0.00122 -0.00183 -0.00116 -0.00088 -0.00149 -0.00154 -0.00126 -0.00187 -0.00050 -0.00083 -0.00102 -0.00031 -0.00064 -0.00083 -0.00052 -0.00085 -0.00104 0.00046 0.00053 0.00035 -0.00006 0.00001 -0.00017 0.00096 0.00103 0.00085 -0.00067 -0.00031 0.00039 0.00075 0.00079 0.00074 -0.00037 -0.00042 -0.00018 0.00024 -0.00055 -0.00013 0.00015 0.00027 0.00018 0.00030 -0.00004 -0.00046 -0.00013 -0.00056 0.00006 -0.00006 0.00015 0.00003 0.00137 0.00158 0.00122 0.00127 0.00148 0.00113 2.83394 2.77252 2.75731 2.67420 2.75271 1.87629 2.78649 1.86906 2.76681 1.87704 2.25516 2.91034 2.91589 2.10169 2.92731 2.10178 2.92020 2.08000 2.88520 2.09348 2.08749 2.08861 2.08852 2.08404 2.67173 2.67445 2.66087 2.06743 2.66898 2.06536 2.67887 2.67225 2.89328 2.07174 2.07226 2.79531 2.09029 2.09042 1.97879 2.06985 1.85940 1.91880 1.89092 1.94440 1.90118 1.92952 1.93886 1.87210 1.87666 1.82959 1.94859 1.92279 1.92604 1.91847 1.91681 2.00138 1.88200 1.82895 1.89913 1.91421 1.93765 1.89383 1.84956 1.89352 1.99583 1.89524 1.93286 1.96926 1.91585 1.81910 1.88016 1.94262 1.93744 1.93892 1.92911 1.92306 1.90230 1.88943 1.87955 2.01109 2.16721 2.10484 2.08725 2.07739 2.11853 2.07614 2.10819 2.09827 2.07204 2.10400 2.10700 2.10875 2.08187 2.09257 2.11730 2.07580 2.08998 1.96875 1.93044 1.92964 1.88394 1.88496 1.86212 3.13208 3.14296 -1.04405 3.08822 1.01198 -1.02170 1.07539 -3.13164 -1.25396 2.91176 0.78402 -2.91843 0.23370 -0.91797 -3.06279 1.16194 -2.82851 1.36931 -0.76536 1.20069 -0.91755 -2.98288 1.08056 -3.10222 -0.98552 -3.07954 -0.97914 1.13756 -1.03324 1.06717 -3.09931 1.02106 3.12990 -1.03067 -1.12707 0.98177 3.10439 3.11260 -1.06175 1.06086 2.99630 -1.22675 0.94137 0.96891 3.02904 -1.08602 -1.14878 0.91136 3.07947 1.17128 -2.96144 -0.83050 -1.00941 1.14104 -3.01120 -3.11768 -0.96722 1.16372 1.10081 -3.06831 -0.99302 -0.98436 1.12970 -3.07820 -3.13228 -1.01821 1.05707 -3.13565 0.01224 -0.00418 -3.13948 -3.14133 0.03698 0.01133 -3.09354 -0.00515 3.13819 3.13000 -0.00985 -0.00942 -3.13534 3.09567 -0.03025 0.00703 -3.13632 3.13011 -0.01324 0.00035 3.12614 -3.12270 0.00310 -1.55879 2.61252 0.55384 1.56392 -0.54797 -2.60664 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000259 0.000038 0.006498 0.001736 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.109172e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 19 10 11 11 13 7 29 8 30 9 31 20 8 9 21 10 22 11 23 12 24 25 26 27 28 14 15 17 32 18 33 17 18 19 34 35 20 36 37 1.5 1.4671 1.4588 1.4151 1.4566 0.9929 1.4746 0.9891 1.4643 0.9933 1.1934 1.5402 1.5432 1.1122 1.5489 1.1123 1.5453 1.1007 1.5267 1.1079 1.1047 1.1053 1.1052 1.1029 1.4138 1.4152 1.4081 1.0941 1.4125 1.0929 1.4177 1.4141 1.5311 1.0963 1.0966 1.4792 1.1062 1.1062 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 10 11 7 8 9 3 3 3 8 8 9 4 4 4 7 7 10 5 5 5 7 7 11 1 1 1 8 8 12 1 1 1 2 2 9 10 10 10 26 26 27 2 2 14 13 13 17 13 13 18 17 17 18 14 14 16 15 15 16 16 16 16 20 20 36 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 11 13 29 30 31 8 9 21 9 21 21 7 10 22 10 22 22 7 11 23 11 23 23 8 12 24 12 24 24 2 9 25 9 25 25 26 27 28 27 28 28 14 15 15 17 32 32 18 33 33 18 19 19 16 34 34 16 35 35 20 36 37 36 37 37 113.3503 118.5991 106.5584 109.9415 108.3468 111.4227 108.9357 110.5549 111.0807 107.2567 107.5136 104.8277 111.6766 110.1598 110.3558 109.9081 109.8123 114.6698 107.8339 104.7893 108.828 109.6572 111.0215 108.4783 105.9662 108.4717 114.3726 108.6261 110.7385 112.8411 109.768 104.2105 107.7361 111.3142 110.9919 111.0932 110.5209 110.1853 108.9951 108.2495 107.7019 115.2289 124.1756 120.5921 119.5971 119.0306 121.3714 118.9565 120.8066 120.2032 118.7131 120.5562 120.7222 120.822 119.2726 119.9053 121.3153 118.9266 119.7522 112.8066 110.6052 110.5554 107.9488 108.0065 106.678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A66 6 20 19 27 -1 179.4643 -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 11 11 11 10 10 10 13 13 13 11 11 29 29 29 30 30 30 31 31 31 3 3 3 9 9 9 21 21 21 3 3 3 8 8 8 21 21 21 4 4 4 7 7 7 22 22 22 5 5 5 7 7 7 23 23 23 1 1 1 8 8 8 24 24 24 2 2 15 15 2 2 14 14 13 13 32 32 13 13 33 33 18 18 19 19 17 17 19 19 17 17 17 18 18 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 10 10 10 11 11 11 11 11 11 13 13 7 7 7 8 8 8 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 8 12 24 2 9 25 1 9 25 14 15 8 9 21 7 10 22 7 11 23 4 10 22 4 10 22 4 10 22 5 11 23 5 11 23 5 11 23 1 12 24 1 12 24 1 12 24 1 2 25 1 2 25 1 2 25 26 27 28 26 27 28 26 27 28 17 32 17 32 18 33 18 33 16 34 16 34 16 35 16 35 14 34 14 34 15 35 15 35 20 36 37 20 36 -59.9 176.8585 57.9187 -58.5208 61.6535 -179.4196 -71.8131 166.8534 44.948 -167.1742 13.4926 -52.4583 -175.3524 66.7155 -161.9779 78.5213 -43.7862 68.7653 -52.6232 -170.9615 61.8577 -177.7604 -56.5045 -176.485 -56.1031 65.1528 -59.2614 61.1205 -177.6236 58.4602 179.303 -59.0791 -64.6388 56.204 177.8219 178.2946 -60.8626 60.7553 171.7614 -70.2177 54.0411 55.5808 173.6017 -62.1395 -65.7321 52.2889 176.5477 67.1384 -169.6306 -47.5258 -57.8171 65.4138 -172.4813 -178.5999 -55.3689 66.7359 63.0453 -175.8316 -56.9162 -56.3963 64.7268 -176.3578 -179.5217 -58.3986 60.5168 -179.621 0.7191 -0.2618 -179.9217 -180.0302 2.0763 0.6705 -177.223 -0.2846 179.7913 179.3671 -0.557 -0.5481 -179.6569 177.3584 -1.7504 0.4051 -179.6712 179.3497 -0.7266 0.0167 179.1182 -178.9261 0.1754 -89.3901 149.5958 31.6626 89.5332 -31.4809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.15349999999984 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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 1.13231 0.85938 0.93957 0.90541 1.24431 1.03647 1.16985 0.39411 0.20171 0.34826 1.13217 0.85951 0.93011 0.89985 0.99902 1.34287 1.14729 0.15613 0.48041 0.32567 1.13228 0.85950 0.94269 0.90698 1.03317 1.20071 1.23426 0.26520 0.43260 0.40509 1.13227 0.85951 0.93989 0.91402 1.26005 1.07262 1.13773 0.44755 0.27761 0.39073 1.13229 0.85948 0.94461 0.90535 1.26621 1.12671 1.07158 0.45554 0.33054 0.30483 1.16037 0.82966 0.94955 0.72361 0.89343 0.88327 0.96494 0.19884 0.19831 0.18365 1.17433 0.81401 0.74048 0.54037 0.79458 0.84935 0.94883 0.00750 0.07990 0.17989 1.17434 0.81401 0.74221 0.53596 0.88179 0.88397 0.82380 0.16561 0.09962 0.08596 1.17435 0.81396 0.74347 0.55326 0.84927 0.95661 0.78255 0.02938 0.23122 0.01572 1.17436 0.81401 0.74465 0.51446 0.86866 0.85672 0.85877 0.07334 0.01626 0.11163 1.17450 0.81387 0.76214 0.56468 0.87376 0.79051 0.85059 0.08500 0.06868 0.20525 1.17419 0.81426 0.72561 0.69800 0.93493 0.88283 0.91888 0.25421 0.14945 0.19536 1.17436 0.81390 0.77483 0.28405 0.78195 0.93795 0.85521 -0.06066 -0.06635 0.13904 1.17433 0.81404 0.75227 0.53128 0.92422 0.89996 0.81911 0.06761 0.18053 0.22557 1.17431 0.81399 0.75261 0.52624 0.93856 0.89987 0.81249 0.05368 0.15773 0.20589 1.17432 0.81402 0.75595 0.35113 0.88589 0.90377 0.82877 -0.15345 -0.14507 0.09490 1.17436 0.81404 0.75369 0.53051 0.92888 0.90089 0.80358 0.11937 0.14452 0.19349 1.17435 0.81400 0.75222 0.54287 0.92447 0.89987 0.80899 0.07046 0.16330 0.23683 1.17415 0.81418 0.72504 0.70492 0.89570 0.94444 0.89620 0.08823 0.20714 0.15536 1.17463 0.81383 0.78378 0.31144 0.83211 0.82368 0.87630 0.18051 0.19228 0.15496 0.51714 0.23448 0.51976 0.24353 0.51658 0.21300 0.51714 0.23094 0.51739 0.20138 0.51254 0.26201 0.51411 0.27576 0.51075 0.24118 0.49233 0.15146 0.49583 0.15533 0.49611 0.16227 0.51520 0.22534 0.51449 0.21491 0.51920 0.23378 0.51958 0.23583 0.50822 0.23405 0.50799 0.23457 -1.4721 -2.1495 2.7109 3.7599 -137.6094 -113.2859 -122.1919 33.0804 19.1023 -8.3000 -13.2470 11.0765 2.1705 33.0804 19.1023 -8.3000 -161.7686 -13.0037 1.7849 13.8617 -9.4463 102.0696 -3.7428 7.3623 -9.9767 -10.1235 -9940.1418 -1195.8139 -588.9184 898.7495 758.5517 125.0452 -6.2661 10.4740 -9.7105 -1684.5537 -1613.9267 -323.4701 -174.1712 47.9177 -4.9725 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 0 262.15349999999984 AuxInfo=1/0/N:12,17,18,14,15,19,20,10,16,13,8,7,9,11,6,4,3,5,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,9.3,10.3,15.1/rA:37OOOOON1CCCCCCC3C3C3C3C3C3CC2HHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s8;s1s2s9;s10;s2;s13;s13;;s14s16;s15s16;s16;s6s19;s7;s8;s9;s10;s11;s12;s12;s12;s3;s4;s5;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.437660 0.000000 4.221904 4.240224 0.000000 3.789447 4.494448 2.836858 0.000000 2.924646 3.691676 2.941411 4.423430 0.000000 7.997492 7.216058 11.152303 10.025847 10.543461 0.000000 2.887995 2.926432 1.456578 2.389386 2.532119 9.749922 0.000000 2.474185 3.529881 2.476419 1.474611 3.087499 9.578596 1.540204 0.000000 2.464526 2.426847 2.441676 3.783731 1.464252 9.538044 1.543163 2.542313 0.000000 1.499956 2.945541 3.834016 2.502154 3.628208 8.190192 2.535924 1.548881 2.964439 0.000000 1.467113 1.458824 3.793453 4.238491 2.432677 8.132907 2.511668 2.933371 1.545295 2.479256 0.000000 2.416732 4.301849 5.053910 3.152736 4.692482 8.320236 3.921717 2.584882 4.344127 1.526726 3.764851 0.000000 3.105466 1.415095 5.647695 5.591245 4.862295 5.913878 4.302313 4.683949 3.750690 3.731472 2.471235 4.798677 0.000000 4.443750 2.388928 6.387707 6.364868 6.013172 5.425003 5.148584 5.682401 4.767205 4.834226 3.721248 5.913997 1.413836 0.000000 3.103932 2.501030 6.535393 6.243053 5.242223 5.426584 5.135252 5.212621 4.435889 3.993945 2.924627 4.695257 1.415193 2.457287 0.000000 5.481222 4.244792 8.467463 8.098869 7.524984 3.553768 7.107896 7.311022 6.544517 6.094894 5.161460 6.729151 2.832757 2.457228 2.463904 0.000000 5.460591 3.691817 7.781291 7.583777 7.245615 4.274279 6.509649 6.920224 6.081080 5.902819 4.899337 6.778457 2.438860 1.408060 2.829510 1.417667 0.000000 4.450430 3.763855 7.904392 7.487782 6.625395 4.273912 6.501593 6.547195 5.827488 5.246925 4.330104 5.760758 2.435836 2.818658 1.412450 1.414076 2.436307 0.000000 6.908123 5.775334 9.993480 9.524330 9.009598 2.672619 8.629951 8.780269 8.067017 7.503608 6.665601 7.992347 4.363740 3.860103 3.866698 1.531054 2.561410 2.560441 0.000000 7.418004 6.481590 10.572425 9.720447 9.803304 1.193419 9.176112 9.140286 8.816601 7.784238 7.399831 8.072882 5.112945 4.605684 4.610218 2.507589 3.360916 3.361721 1.479229 0.000000 3.241895 2.533494 2.120439 2.581434 3.451405 9.120805 1.112222 2.150727 2.156710 2.747720 2.720597 4.204046 3.844865 4.444086 4.889385 6.573766 5.817758 6.164219 8.076016 8.572575 0.000000 2.767919 4.296736 2.715578 2.131252 2.809209 10.365285 2.185437 1.112294 2.832345 2.191824 3.371223 2.789517 5.438894 6.557325 5.794233 8.049350 7.773527 7.150907 9.510086 9.909525 3.082079 0.000000 3.425467 2.655139 2.682990 4.561182 2.044116 9.840188 2.176158 3.493577 1.100703 3.957708 2.195400 5.393381 3.937004 4.729329 4.799027 6.669546 6.061590 6.114790 8.177784 9.042706 2.485824 3.833467 0.000000 2.128429 2.575631 4.133607 2.698179 4.324944 7.448939 2.777881 2.173130 3.333365 1.107857 2.707733 2.180848 3.214393 4.093045 3.694266 5.480730 5.146533 4.842432 6.876252 7.081031 2.524174 3.096380 4.140744 0.000000 2.041687 2.126043 4.622633 5.278835 2.602832 8.204059 3.483246 3.905045 2.198035 3.381499 1.104694 4.456671 2.689418 3.971219 2.787264 5.049373 4.979608 4.103612 6.487757 7.372263 3.763448 4.147007 2.595887 3.682634 0.000000 2.693867 4.925258 5.179684 3.542186 4.494644 9.193109 4.215744 2.831248 4.501111 2.183385 4.087210 1.105295 5.507924 6.731235 5.298712 7.491659 7.617690 6.403302 8.754496 8.907336 4.746055 2.580713 5.597530 3.105040 4.634012 0.000000 3.397351 4.973947 5.309719 2.901357 5.484528 8.617634 4.313931 2.886924 5.046939 2.176062 4.623922 1.105169 5.489553 6.450189 5.513171 7.345789 7.304531 6.505429 8.565551 8.497266 4.481438 3.180511 6.062456 2.518044 5.425352 1.799518 0.000000 2.627403 4.405091 5.952622 4.142348 5.299594 7.457080 4.699606 3.530059 4.906648 2.170069 4.000111 1.102865 4.569625 5.669665 4.198530 6.096598 6.336177 5.079729 7.248365 7.249890 4.857669 3.792378 5.909459 2.525334 4.532847 1.789261 1.782955 0.000000 4.717661 4.801419 0.992899 2.376493 3.821611 11.401830 1.982877 2.568701 3.290076 4.019914 4.485465 5.100828 6.169137 6.834854 7.079030 8.937860 8.213777 8.419724 10.446028 10.909992 2.396634 2.876978 3.601894 4.240562 5.407459 5.277110 5.146779 6.066246 0.000000 4.193812 5.266097 3.620143 0.989080 4.973939 10.379202 3.252864 2.036574 4.535524 2.843813 4.897849 2.993731 6.273831 7.108114 6.770685 8.666353 8.259474 7.979127 10.048196 10.152068 3.545923 2.317820 5.398536 3.186062 5.883986 3.242092 2.512381 4.030094 3.109650 0.000000 2.491716 3.925695 3.358267 4.206472 0.993264 10.391829 2.785473 2.805898 2.011516 3.190164 2.536180 4.000707 4.990447 6.254873 5.164624 7.561767 7.422906 6.539556 9.017955 9.716963 3.754887 2.305213 2.870195 4.071008 2.723003 3.650168 4.840026 4.611503 4.087281 4.590049 0.000000 4.881499 2.568422 6.034364 6.209336 6.095430 6.183229 4.945821 5.679143 4.735808 5.086414 4.007024 6.307290 2.167311 1.094078 3.439778 3.455534 2.187141 3.912553 4.747021 5.430934 4.097189 6.622684 4.538870 4.280024 4.411080 7.144625 6.741719 6.225156 6.431254 7.035080 6.457943 0.000000 2.467243 2.779794 6.336498 5.992147 4.717940 6.146885 4.947570 4.832358 4.169672 3.577664 2.633419 4.106278 2.186677 3.450335 1.092937 3.450581 3.921812 2.177779 4.736932 5.405647 4.932431 5.234987 4.711721 3.578659 2.368187 4.536636 5.048988 3.599963 6.904315 6.420867 4.480596 4.343636 0.000000 6.472791 4.554953 8.464603 8.299253 8.150860 4.274710 7.265533 7.754036 6.922650 6.811377 5.852521 7.709795 3.429223 2.166607 3.925800 2.182081 1.096325 3.433242 2.767249 3.431913 6.473633 8.662623 6.804217 5.974283 5.972999 8.594659 8.152703 7.288553 8.852229 9.003550 8.388032 2.513798 5.018008 0.000000 4.903005 4.659768 8.666107 8.139827 7.150581 4.267715 7.252730 7.151669 6.523926 5.772935 4.989892 6.052990 3.426087 3.915215 2.167021 2.177443 3.433035 1.096620 2.764538 3.428554 7.021742 7.645670 6.891364 5.499209 4.638803 6.592840 6.835455 5.243657 9.190429 8.537717 6.956235 5.009070 2.492911 4.344368 0.000000 7.164497 6.271987 10.499394 10.089715 9.223320 3.192874 9.124861 9.232632 8.424560 7.916078 6.973924 8.318573 4.868375 4.602163 4.108604 2.181693 3.423155 2.717936 1.106168 2.102431 8.680339 9.865626 8.561163 7.415719 6.639166 8.979390 8.977957 7.515771 11.010794 10.577111 9.187829 5.560221 4.812205 3.752989 2.522882 0.000000 7.654897 6.238515 10.430194 10.140731 9.554585 3.195732 9.127152 9.427303 8.551778 8.244502 7.240867 8.859002 4.867251 4.100965 4.608769 2.181116 2.716845 3.420251 1.106242 2.103232 8.502588 10.201401 8.530903 7.562419 7.059641 9.644480 9.414618 8.180914 10.895152 10.731872 9.662229 4.819567 5.557509 2.522572 3.750168 1.774757 0.000000 0.7135805 0.1457978 0.1375996 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= 223 223 223 224 224 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10275 LenP2D= 32866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.56D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -972.927052042072 -972.971747623971 -0.044695581900 -973.198268153232 -0.226520529261 -973.183430061309 0.014838091923 -973.256604847864 -0.073174786554 -973.267724204173 -0.011119356310 -973.268047872815 -0.000323668642 -973.268087954352 -0.000040081537 -973.268093405542 -0.000005451190 -973.268011785977 0.000081619565 -973.268012115047 -0.000000329070 -973.268012117542 -0.000000002495 -973.268012216486 -0.000000098944 -973.268012241106 -0.000000024620 -973.268012242126 -0.000000001020 -973.268012242223 -0.000000000097 -973.268012242266 -0.000000000043 -973.268012242 17 9.700967919673e+02 -5.409039274086e+03 1.898892319027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.79157096e-01 -8.45686255e-01 1.06655897e+00 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 8 8 8 8 8 7 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 0.008327356 0.000545268 0.029434420 -0.021906445 0.009904618 -0.028790894 -0.011875155 0.024657378 0.010338614 -0.006863557 0.002935379 -0.027385029 -0.004374509 0.024094593 0.014962153 0.036957850 -0.033695075 -0.053275977 0.002395848 -0.008085937 -0.009361297 0.017456656 0.006199385 0.007071637 -0.006065480 -0.002475506 -0.013448361 -0.009843742 -0.024149754 -0.009732737 -0.000176059 0.014596377 0.007849491 0.002518796 0.001639358 0.006363842 0.010807930 -0.005151199 0.004683934 0.000845855 0.013871765 -0.008947133 0.004799972 -0.017379670 0.007795578 0.003051404 -0.000310552 0.001728588 -0.000822147 0.005784543 -0.004805471 -0.002785251 -0.005018303 0.002400381 0.015208067 -0.000576695 0.003754253 -0.033538554 0.033344630 0.053840843 0.012432417 -0.007179869 -0.004999142 -0.000942944 0.003641643 0.013131421 0.001140961 0.003370493 0.001103626 0.001415110 0.004119538 -0.009715842 0.001550952 -0.002124350 0.006075029 -0.004971000 0.000905312 0.005324448 -0.001783874 -0.004286309 -0.005518775 0.004631573 -0.002964919 -0.000589232 -0.010164969 -0.007597824 -0.011097173 -0.008458056 -0.014207704 0.000240047 -0.003524355 -0.015082781 0.010006970 -0.004712390 0.003504754 -0.002493148 -0.007337702 -0.001396512 0.000983357 0.004667518 0.003904854 -0.001276967 0.003318226 -0.004501910 0.002837336 0.003472300 -0.005246575 0.003204235 0.005147399 0.004411554 -0.001693025 0.053840843 0.013507887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -973.294320540554 -973.294602261648 -0.000281721094 -973.294594247125 0.000008014523 -973.294606750701 -0.000012503575 -973.294515528468 0.000091222232 -973.294515332511 0.000000195957 -973.294515773112 -0.000000440601 -973.294515901730 -0.000000128617 -973.294515958883 -0.000000057154 -973.294515961148 -0.000000002265 -973.294515961187 -0.000000000039 -973.294515961196 -0.000000000009 -973.294515961 12 9.686715772878e+02 -5.373487489512e+03 1.882131949390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.812992 -18.797332 -18.791006 -18.768554 -18.758936 -14.016594 -10.021552 -9.982402 -9.973082 -9.972634 -9.968336 -9.961234 -9.958514 -9.952941 -9.937419 -9.926266 -9.925949 -9.922207 -9.921663 -9.909126 -1.007795 -0.964044 -0.950817 -0.938457 -0.923967 -0.839822 -0.800040 -0.743424 -0.735249 -0.719156 -0.696760 -0.670383 -0.647646 -0.605897 -0.574096 -0.572391 -0.556590 -0.526712 -0.506877 -0.498822 -0.483932 -0.476622 -0.464785 -0.453549 -0.445944 -0.437347 -0.428598 -0.413069 -0.407903 -0.400085 -0.393056 -0.384055 -0.378360 -0.373130 -0.361450 -0.357899 -0.348197 -0.344821 -0.337446 -0.322883 -0.313704 -0.308374 -0.304246 -0.298400 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211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81299 -18.79733 -18.79101 -18.76855 -18.75894 -14.01659 -10.02155 -9.98240 -9.97308 -9.97263 -9.96834 -9.96123 -9.95851 -9.95294 -9.93742 -9.92627 -9.92595 -9.92221 -9.92166 -9.90913 -1.00779 -0.96404 -0.95082 -0.93846 -0.92397 -0.83982 -0.80004 -0.74342 -0.73525 -0.71916 -0.69676 -0.67038 -0.64765 -0.60590 -0.57410 -0.57239 -0.55659 -0.52671 -0.50688 -0.49882 -0.48393 -0.47662 -0.46479 -0.45355 -0.44594 -0.43735 -0.42860 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13244 0.85928 0.94667 0.92125 1.28852 1.00057 1.11016 0.45595 0.21106 0.33603 1.13231 0.85934 0.93942 0.91957 0.98608 1.28439 1.16662 0.19125 0.45934 0.34208 1.13235 0.85943 0.94658 0.92163 1.05139 1.21497 1.17203 0.31246 0.45693 0.36130 1.13234 0.85947 0.94246 0.92784 1.27401 1.08434 1.07934 0.47163 0.31045 0.37676 1.13238 0.85941 0.94952 0.91417 1.24079 1.08692 1.10385 0.46172 0.29490 0.36767 1.16045 0.82962 0.95446 0.74707 0.84037 0.98171 0.88540 0.22247 0.18442 0.20819 1.17439 0.81402 0.73749 0.55554 0.79215 0.85075 0.92215 0.02374 0.06794 0.14856 1.17444 0.81401 0.74189 0.55312 0.89159 0.89306 0.76397 0.16806 0.12236 0.05506 1.17442 0.81397 0.74034 0.58096 0.81172 0.96569 0.78068 0.02947 0.23012 0.01700 1.17447 0.81399 0.74624 0.53646 0.88759 0.86436 0.78650 0.08681 0.01271 0.09206 1.17459 0.81386 0.76223 0.58257 0.85323 0.74920 0.87292 0.09783 0.07151 0.21330 1.17421 0.81429 0.72472 0.70767 0.93684 0.86567 0.92192 0.25092 0.13359 0.20415 1.17447 0.81402 0.77652 0.31186 0.75705 0.85976 0.91226 -0.08136 0.10157 -0.00073 1.17434 0.81409 0.74956 0.55580 0.91474 0.83267 0.88094 0.06053 0.21927 0.18789 1.17432 0.81411 0.74971 0.53353 0.93138 0.83066 0.87469 0.02885 0.19891 0.18826 1.17438 0.81408 0.75253 0.39130 0.86821 0.83826 0.87957 -0.15585 0.07052 -0.08899 1.17440 0.81407 0.75359 0.54525 0.92363 0.81612 0.87063 0.11042 0.18928 0.15007 1.17439 0.81402 0.75093 0.56981 0.91499 0.81897 0.87631 0.06888 0.21231 0.17511 1.17420 0.81421 0.72381 0.71685 0.90135 0.87726 0.93001 0.11136 0.14701 0.20038 1.17468 0.81386 0.78845 0.32527 0.79147 0.88545 0.81898 0.20383 0.13483 0.18724 0.50998 0.25455 0.51250 0.26741 0.51271 0.21842 0.51239 0.23590 0.51378 0.20618 0.50841 0.27141 0.50792 0.28017 0.50704 0.24217 0.48122 0.16550 0.48627 0.16228 0.48617 0.17692 0.51120 0.23156 0.51187 0.19754 0.51505 0.24536 0.51510 0.24871 0.50418 0.23873 0.50407 0.23942 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 O O O O O N 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 -0.261926 -0.280393 -0.429071 -0.458641 -0.411316 -0.014157 -0.086711 -0.177560 -0.144358 -0.001182 -0.191257 -0.733971 0.374579 -0.389825 -0.324418 0.456000 -0.347467 -0.375726 -0.596443 -0.124052 0.235470 0.220094 0.268873 0.251702 0.280040 0.220183 0.211904 0.250793 0.353281 0.351447 0.336909 0.257238 0.290584 0.239584 0.236190 0.257094 0.256510 0.00000 -2.51743337e-01 -4.58511556e-01 4.41740488e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6399 -1.1654 1.1228 1.7402 -131.3685 -121.9647 -117.7203 40.3341 16.0942 -8.1831 -7.6840 1.7198 5.9642 40.3341 16.0942 -8.1831 -16.4154 11.8677 -21.9781 -33.0672 20.0901 24.3023 18.6024 6.6991 -15.8319 -26.4082 -8874.1647 -1313.1475 -771.7250 1350.0168 563.3893 384.8403 -55.4409 27.2623 -93.2265 -1848.3337 -1494.8201 -352.7087 -216.8773 92.4103 107.1851 0 -973.294516 7.817E-9 7.761E-5 -5.7128686,1.2786082,4.4342604,29.9874502,11.9656327,-6.08393 C01 [X(C14H17N1O5)] -0.2517433 -0.4585116 0.4417405 @ -0.000052117 -0.000139298 -0.000192632 0.000056688 0.000111742 -0.000218808 -0.000102104 -0.000028316 0.000014799 0.000015555 -0.000030556 0.000012324 0.000041938 0.000002450 -0.000071161 -0.000062229 0.000187048 0.000043643 0.000202926 -0.000068423 0.000047773 -0.000196408 0.000077179 0.000040524 -0.000068216 0.000010312 -0.000069213 0.000182167 0.000039406 0.000151845 -0.000218020 0.000012413 0.000309803 -0.000036486 0.000005514 0.000062382 0.000135297 -0.000050191 -0.000055142 -0.000060344 0.000020375 -0.000037499 0.000125839 -0.000032807 0.000111019 -0.000038801 0.000057311 -0.000055970 0.000035653 -0.000065789 0.000024307 -0.000082850 0.000024763 0.000039044 0.000016744 0.000104125 -0.000036288 0.000071385 -0.000197636 0.000041267 -0.000043248 -0.000024660 0.000002856 0.000031879 -0.000001535 -0.000066981 -0.000008485 -0.000009959 0.000021314 -0.000060550 -0.000004982 0.000003065 0.000027956 0.000017889 -0.000059967 0.000017957 0.000007542 -0.000028562 0.000014490 -0.000034466 0.000007753 -0.000017180 0.000003199 -0.000016027 0.000060919 0.000009202 -0.000012499 0.000042868 0.000006242 0.000007614 0.000010864 -0.000000034 -0.000009512 -0.000005806 -0.000014896 0.000034864 -0.000029412 0.000026593 -0.000029529 0.000015586 -0.000004259 0.000024379 0.000009875 0.000025198 -0.000021304 -0.000012704 -0.000028832 -0.000029513 -0.000021626 -0.000011863 0.000010034 262.15349999999984 AuxInfo=1/0/N:12,17,18,14,15,19,20,10,16,13,8,7,9,11,6,4,3,5,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,9.3,10.3,15.1/rA:37OOOOON1CCCCCCC3C3C3C3C3C3CC2HHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s8;s1s2s9;s10;s2;s13;s13;;s14s16;s15s16;s16;s6s19;s7;s8;s9;s10;s11;s12;s12;s12;s3;s4;s5;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000129556 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.15349999999984 0 1 AuxInfo=1/0/N:12,17,18,14,15,19,20,10,16,13,8,7,9,11,6,4,3,5,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,9.3,10.3,15.1/rA:37OOOOON1CCCCCCC3C3C3C3C3C3CC2HHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s8;s1s2s9;s10;s2;s13;s13;;s14s16;s15s16;s16;s6s19;s7;s8;s9;s10;s11;s12;s12;s12;s3;s4;s5;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5428.inp" -scrdir="/scratch/" chk=000129556-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 000129556 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000590 0.000104 0.073846 0.028353 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.144101e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1549.3894403854 234 548 234 74 74 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 37 37 37 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 0 262.15349999999984 AuxInfo=1/0/N:12,17,18,14,15,19,20,10,16,13,8,7,9,11,6,4,3,5,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,9.3,10.3,15.1/rA:37OOOOON1CCCCCCC3C3C3C3C3C3CC2HHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s8;s1s2s9;s10;s2;s13;s13;;s14s16;s15s16;s16;s6s19;s7;s8;s9;s10;s11;s12;s12;s12;s3;s4;s5;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.437661 0.000000 4.221905 4.240224 0.000000 3.789446 4.494448 2.836858 0.000000 2.924646 3.691676 2.941411 4.423430 0.000000 7.997491 7.216058 11.152303 10.025847 10.543461 0.000000 2.887995 2.926432 1.456578 2.389386 2.532119 9.749922 0.000000 2.474185 3.529881 2.476419 1.474610 3.087499 9.578597 1.540204 0.000000 2.464526 2.426846 2.441677 3.783731 1.464252 9.538044 1.543163 2.542313 0.000000 1.499955 2.945542 3.834016 2.502154 3.628208 8.190191 2.535925 1.548882 2.964439 0.000000 1.467112 1.458824 3.793454 4.238490 2.432678 8.132907 2.511668 2.933371 1.545295 2.479256 0.000000 2.416732 4.301849 5.053911 3.152736 4.692481 8.320236 3.921717 2.584883 4.344127 1.526725 3.764851 0.000000 3.105466 1.415096 5.647695 5.591245 4.862295 5.913877 4.302313 4.683949 3.750690 3.731472 2.471235 4.798677 0.000000 4.443751 2.388929 6.387708 6.364868 6.013173 5.425002 5.148584 5.682401 4.767205 4.834226 3.721248 5.913997 1.413837 0.000000 3.103932 2.501030 6.535393 6.243053 5.242223 5.426584 5.135253 5.212622 4.435889 3.993944 2.924627 4.695257 1.415192 2.457287 0.000000 5.481221 4.244792 8.467463 8.098868 7.524984 3.553768 7.107895 7.311022 6.544517 6.094893 5.161459 6.729150 2.832756 2.457227 2.463903 0.000000 5.460591 3.691817 7.781291 7.583776 7.245615 4.274279 6.509649 6.920224 6.081080 5.902819 4.899336 6.778457 2.438860 1.408060 2.829510 1.417666 0.000000 4.450430 3.763855 7.904392 7.487782 6.625396 4.273912 6.501593 6.547196 5.827487 5.246925 4.330104 5.760758 2.435835 2.818657 1.412450 1.414076 2.436306 0.000000 6.908123 5.775334 9.993480 9.524330 9.009599 2.672619 8.629951 8.780270 8.067017 7.503608 6.665601 7.992347 4.363740 3.860102 3.866698 1.531054 2.561410 2.560440 0.000000 7.418003 6.481589 10.572425 9.720447 9.803304 1.193420 9.176112 9.140286 8.816600 7.784238 7.399830 8.072882 5.112944 4.605683 4.610217 2.507589 3.360915 3.361720 1.479228 0.000000 3.241895 2.533494 2.120439 2.581433 3.451405 9.120805 1.112222 2.150727 2.156710 2.747720 2.720598 4.204046 3.844865 4.444087 4.889385 6.573765 5.817759 6.164219 8.076016 8.572575 0.000000 2.767919 4.296736 2.715578 2.131252 2.809208 10.365286 2.185437 1.112295 2.832345 2.191825 3.371224 2.789517 5.438895 6.557326 5.794233 8.049350 7.773528 7.150908 9.510087 9.909525 3.082079 0.000000 3.425467 2.655139 2.682990 4.561182 2.044116 9.840188 2.176158 3.493577 1.100703 3.957708 2.195401 5.393381 3.937004 4.729330 4.799027 6.669545 6.061590 6.114790 8.177784 9.042705 2.485824 3.833467 0.000000 2.128429 2.575631 4.133608 2.698179 4.324945 7.448939 2.777881 2.173131 3.333365 1.107857 2.707733 2.180848 3.214393 4.093045 3.694266 5.480729 5.146533 4.842432 6.876252 7.081031 2.524174 3.096380 4.140745 0.000000 2.041687 2.126043 4.622633 5.278834 2.602832 8.204060 3.483247 3.905046 2.198035 3.381499 1.104694 4.456670 2.689419 3.971220 2.787265 5.049373 4.979608 4.103613 6.487757 7.372263 3.763449 4.147007 2.595887 3.682635 0.000000 2.693867 4.925258 5.179685 3.542186 4.494644 9.193108 4.215744 2.831248 4.501110 2.183385 4.087210 1.105294 5.507924 6.731235 5.298712 7.491658 7.617690 6.403302 8.754495 8.907335 4.746054 2.580714 5.597530 3.105040 4.634012 0.000000 3.397351 4.973948 5.309720 2.901357 5.484528 8.617634 4.313931 2.886925 5.046939 2.176062 4.623923 1.105170 5.489553 6.450189 5.513171 7.345789 7.304531 6.505430 8.565551 8.497266 4.481438 3.180511 6.062456 2.518044 5.425353 1.799518 0.000000 2.627403 4.405091 5.952623 4.142347 5.299594 7.457079 4.699606 3.530060 4.906648 2.170068 4.000110 1.102865 4.569625 5.669665 4.198530 6.096598 6.336177 5.079729 7.248364 7.249889 4.857669 3.792378 5.909459 2.525333 4.532847 1.789261 1.782955 0.000000 4.717662 4.801419 0.992899 2.376494 3.821610 11.401830 1.982877 2.568701 3.290076 4.019915 4.485465 5.100829 6.169137 6.834854 7.079030 8.937859 8.213777 8.419724 10.446028 10.909992 2.396634 2.876979 3.601894 4.240562 5.407459 5.277111 5.146780 6.066247 0.000000 4.193812 5.266097 3.620144 0.989081 4.973939 10.379202 3.252864 2.036574 4.535524 2.843814 4.897849 2.993732 6.273832 7.108114 6.770686 8.666353 8.259474 7.979127 10.048196 10.152068 3.545923 2.317820 5.398536 3.186063 5.883986 3.242092 2.512381 4.030094 3.109651 0.000000 2.491716 3.925695 3.358267 4.206472 0.993265 10.391829 2.785473 2.805898 2.011516 3.190164 2.536181 4.000706 4.990447 6.254874 5.164624 7.561767 7.422907 6.539556 9.017955 9.716963 3.754887 2.305212 2.870195 4.071008 2.723004 3.650168 4.840026 4.611503 4.087280 4.590048 0.000000 4.881499 2.568422 6.034364 6.209336 6.095430 6.183229 4.945822 5.679143 4.735809 5.086414 4.007024 6.307290 2.167312 1.094078 3.439778 3.455534 2.187141 3.912552 4.747021 5.430934 4.097189 6.622684 4.538869 4.280025 4.411081 7.144625 6.741719 6.225156 6.431254 7.035081 6.457944 0.000000 2.467243 2.779795 6.336498 5.992147 4.717941 6.146884 4.947570 4.832358 4.169672 3.577663 2.633419 4.106278 2.186677 3.450335 1.092937 3.450581 3.921811 2.177779 4.736931 5.405647 4.932431 5.234987 4.711721 3.578659 2.368187 4.536636 5.048988 3.599963 6.904316 6.420868 4.480597 4.343637 0.000000 6.472791 4.554954 8.464603 8.299253 8.150861 4.274710 7.265533 7.754036 6.922650 6.811378 5.852521 7.709795 3.429223 2.166606 3.925800 2.182081 1.096325 3.433242 2.767249 3.431913 6.473633 8.662623 6.804217 5.974283 5.973000 8.594659 8.152704 7.288553 8.852229 9.003550 8.388033 2.513798 5.018008 0.000000 4.903004 4.659769 8.666107 8.139826 7.150581 4.267715 7.252730 7.151670 6.523925 5.772934 4.989891 6.052990 3.426086 3.915215 2.167021 2.177443 3.433034 1.096620 2.764538 3.428554 7.021742 7.645670 6.891364 5.499208 4.638803 6.592840 6.835455 5.243657 9.190428 8.537717 6.956235 5.009070 2.492910 4.344369 0.000000 7.164496 6.271987 10.499394 10.089714 9.223320 3.192874 9.124862 9.232632 8.424559 7.916078 6.973923 8.318573 4.868375 4.602162 4.108603 2.181693 3.423155 2.717936 1.106168 2.102431 8.680340 9.865627 8.561162 7.415719 6.639166 8.979390 8.977957 7.515770 11.010794 10.577111 9.187829 5.560221 4.812204 3.752989 2.522882 0.000000 7.654897 6.238515 10.430195 10.140732 9.554586 3.195733 9.127152 9.427304 8.551778 8.244502 7.240867 8.859003 4.867251 4.100965 4.608769 2.181117 2.716845 3.420251 1.106243 2.103232 8.502589 10.201402 8.530904 7.562419 7.059642 9.644480 9.414619 8.180914 10.895152 10.731873 9.662229 4.819567 5.557509 2.522572 3.750169 1.774757 0.000000 C14H17NO5 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 0 262.15349999999984 AuxInfo=1/0/N:12,17,18,14,15,19,20,10,16,13,8,7,9,11,6,4,3,5,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.2,9.3,10.3,15.1/rA:37OOOOON1CCCCCCC3C3C3C3C3C3CC2HHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s8;s1s2s9;s10;s2;s13;s13;;s14s16;s15s16;s16;s6s19;s7;s8;s9;s10;s11;s12;s12;s12;s3;s4;s5;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7135805 0.1457978 0.1375996 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= 11935 NPrTT= 61197 LenC2= 10275 LenP2D= 32866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.56D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -972.972982690247 -972.989629943869 -0.016647253622 -973.211123338449 -0.221493394581 -973.193538222861 0.017585115588 -973.278354900061 -0.084816677200 -973.293970285626 -0.015615385565 -973.294432130603 -0.000461844977 -973.294492419147 -0.000060288544 -973.294501906604 -0.000009487458 -973.294423478531 0.000078428074 -973.294423439295 0.000000039235 -973.294423737407 -0.000000298112 -973.294423780167 -0.000000042760 -973.294423830726 -0.000000050559 -973.294423832815 -0.000000002089 -973.294423832838 -0.000000000023 -973.294423832881 -0.000000000044 -973.294423833 17 9.686719705429e+02 -5.373487949495e+03 1.882132114734e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 402653184 MDV= 24465837 LenX= 24465837 LenY= 24410640 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501079. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 2.98D+02 1.05D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.23D+02 4.60D+00. 111 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 7.15D-01 9.85D-02. 111 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 4.71D-04 2.69D-03. 77 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 7.29D-08 1.95D-05. 5 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 4.68D-12 1.59D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.36D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 529 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.072 -7.547 145.786 2.556 7.323 141.835 335.805 -22.108 250.784 6.779 20.377 281.906 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2866.100S Wed Jul 5 11:42:39 2017 -18.81298 -18.79730 -18.79102 -18.76857 -18.75893 -14.01659 -10.02154 -9.98240 -9.97308 -9.97262 -9.96833 -9.96123 -9.95851 -9.95294 -9.93742 -9.92626 -9.92595 -9.92221 -9.92166 -9.90912 -1.00778 -0.96405 -0.95081 -0.93846 -0.92397 -0.83982 -0.80004 -0.74342 -0.73525 -0.71916 -0.69676 -0.67038 -0.64765 -0.60590 -0.57409 -0.57239 -0.55659 -0.52671 -0.50687 -0.49882 -0.48393 -0.47662 -0.46478 -0.45355 -0.44594 -0.43735 -0.42859 -0.41307 -0.40790 -0.40008 -0.39306 -0.38405 -0.37836 -0.37313 -0.36145 -0.35790 -0.34820 -0.34482 -0.33744 -0.32288 -0.31371 -0.30837 -0.30425 -0.29840 -0.29283 -0.29232 -0.28862 -0.27160 -0.26472 -0.24576 -0.24295 -0.22999 -0.22098 -0.21509 -0.05847 -0.05149 -0.01164 -0.00945 0.00147 0.02037 0.03766 0.05574 0.06460 0.06841 0.07633 0.08353 0.09079 0.09397 0.10241 0.11324 0.12432 0.12688 0.12978 0.13090 0.13704 0.14014 0.14526 0.14824 0.15402 0.15882 0.16130 0.16277 0.16752 0.17381 0.17849 0.19223 0.19780 0.20320 0.20530 0.21600 0.22382 0.23165 0.24313 0.26086 0.26808 0.27309 0.27525 0.28234 0.29850 0.30259 0.31111 0.32313 0.32376 0.33096 0.33290 0.34082 0.34448 0.35068 0.35631 0.36673 0.37370 0.37990 0.38218 0.38766 0.38978 0.40102 0.40815 0.41422 0.42062 0.42212 0.43819 0.44795 0.45080 0.45830 0.46616 0.46976 0.49163 0.50672 0.50757 0.53052 0.53456 0.54221 0.55263 0.60028 0.60704 0.61386 0.62706 0.63623 0.64372 0.65689 0.66893 0.68936 0.69229 0.70589 0.72509 0.75326 0.76943 0.79064 0.79748 0.82490 0.83135 0.85507 0.86096 0.86886 0.88315 0.89262 0.89606 0.90616 0.92210 0.93165 0.94231 0.95636 0.95942 0.98348 0.99329 0.99836 1.01293 1.01853 1.03323 1.05187 1.07335 1.08252 1.09063 1.11678 1.12852 1.14260 1.16371 1.17780 1.19589 1.22038 1.24665 1.27069 1.28199 1.29469 1.32357 1.34491 1.37240 1.43539 1.48540 1.64150 1.70353 1.74484 1.79845 1.90812 22.27016 22.40503 22.47079 22.50966 22.52557 22.55401 22.55764 22.60443 22.61687 22.62920 22.63206 22.63618 22.68786 22.76551 31.47877 41.47323 41.50851 41.52411 41.54931 41.59842 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 O O O O O N 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 -0.262083 -0.280483 -0.429085 -0.458643 -0.411328 -0.014174 -0.086867 -0.177480 -0.144208 -0.001042 -0.191141 -0.733911 0.374721 -0.389713 -0.324509 0.455994 -0.347506 -0.375718 -0.596376 -0.124053 0.235502 0.220048 0.268864 0.251622 0.280038 0.220164 0.211887 0.250785 0.353283 0.351451 0.336895 0.257210 0.290525 0.239600 0.236158 0.257086 0.256491 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 O O O O O N C C C C C C C C C C C C C C -0.262083 -0.280483 -0.075802 -0.107193 -0.074433 -0.014174 0.148635 0.042568 0.124656 0.250580 0.088898 -0.051074 0.374721 -0.132504 -0.033984 0.455994 -0.107906 -0.139561 -0.082799 -0.124053 0.00000 2.26743223e-01 3.67271281e-01 5.31622589e-01 2.24071864e+02 -7.54746832e+00 1.45785749e+02 2.55577696e+00 7.32289389e+00 1.41834957e+02 -19.3102 -7.6632 -5.5246 -0.0005 0.0004 0.0008 0.8638 21.6353 40.9979 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.3604 21.2901 40.9704 50.2948 67.3868 89.6277 96.0203 125.6131 166.2606 189.5755 196.0306 232.8695 242.2837 248.7538 254.1376 287.6648 305.8698 326.8730 344.9697 352.6328 355.2362 382.4551 410.8855 414.7011 430.8393 435.2039 448.0162 453.2350 506.8440 518.0889 577.8866 603.1385 631.2879 643.5816 717.7704 749.5808 771.3373 788.3718 821.9661 829.9072 834.2228 846.4456 883.8025 909.3520 920.0812 922.9896 953.5365 966.6677 968.9516 987.4568 1003.7840 1007.2810 1030.5693 1048.5903 1058.5217 1101.6448 1116.6139 1119.6551 1153.2623 1172.8231 1180.4914 1185.3414 1203.2930 1208.6681 1213.7037 1242.5029 1246.3583 1276.6254 1292.8505 1296.0922 1304.9354 1311.0767 1329.3115 1332.9659 1363.0785 1375.3803 1384.2552 1385.5929 1391.1179 1393.9978 1417.7396 1448.8774 1463.6653 1475.0815 1498.6775 1590.8941 1621.3937 2195.5685 2957.9062 2971.3386 2987.9266 2999.2392 3013.8837 3049.3062 3053.2860 3083.8524 3098.4999 3099.1632 3129.9177 3133.4877 3168.5696 3173.4509 3524.0649 3540.1320 3586.0918 6.3576 6.6795 3.9388 4.5633 7.4905 4.2219 6.3351 5.6068 3.8850 2.0662 1.9043 4.3930 2.7252 4.7140 4.2874 1.2818 2.6549 3.3879 3.9426 3.3310 5.2447 1.7320 2.9520 3.0060 2.5913 1.7210 5.7103 3.5602 3.5126 3.4220 4.9930 6.0432 4.2892 6.4632 4.0765 4.3883 3.5832 3.5352 4.6059 1.4780 2.4550 1.9367 2.5941 1.8230 2.6077 3.6727 1.4816 1.4194 4.1799 3.1523 5.2898 2.8712 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