Gaussian 09 GINC-KIMIK2019 CBGUSER 000035302 EM64L-G09RevD.01 5-May-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 258.21269999999987 0 1 AuxInfo=1/0/N:19,20,21,14,15,16,17,10,11,12,13,8,9,18,4,5,6,7,3,2,1/E:(1,2)(4,5,6,7)(8,9,10,11)(12,13)(15,16)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:38N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s1s2s5;;;s4;s4;s5;s5;s8s10;s8s11;s9s12;s9s13;s2s3;s8;s9;s18;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1810.inp" -scrdir="/scratch/" chk=000035302.chk nprocshared=4 mem=7GB #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 000035302 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 4 5 5 5 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 19 19 19 20 20 20 21 21 21 6 7 7 18 6 18 6 10 11 7 12 13 14 15 19 16 17 20 14 22 15 23 16 24 17 25 26 27 28 29 21 30 31 32 33 34 35 36 37 38 1.3395 1.3427 1.3428 1.3427 1.3394 1.3428 1.4469 1.3947 1.3949 1.4397 1.3984 1.3985 1.3949 1.3949 1.4914 1.395 1.395 1.4913 1.3949 1.0874 1.3949 1.0874 1.3948 1.0876 1.395 1.0876 1.0868 1.0867 1.0868 1.0867 1.4911 1.0953 1.0953 1.0945 1.0953 1.0953 1.0945 1.094 1.0945 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 6 7 6 6 6 10 7 7 12 1 1 3 1 1 2 14 14 15 16 16 17 4 4 14 4 4 15 5 5 16 5 5 17 8 8 10 8 8 11 9 9 12 9 9 13 2 2 3 8 8 8 30 30 31 9 9 9 33 33 34 18 18 18 36 36 37 1 2 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 7 18 18 10 11 11 12 13 13 3 4 4 2 5 5 15 19 19 17 20 20 14 22 22 15 23 23 16 24 24 17 25 25 10 26 26 11 27 27 12 28 28 13 29 29 3 21 21 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 113.0781 113.3701 113.0792 120.0193 119.9828 119.9978 120.2706 120.242 119.4874 127.2065 116.4023 116.3912 126.6328 116.6896 116.6775 119.9999 120.0175 119.9826 119.9947 120.0225 119.9828 120.0049 121.7503 118.2424 120.0059 121.7651 118.2259 120.2554 121.5395 118.2029 120.2639 121.5496 118.1836 119.9999 120.6744 119.3257 119.9916 120.6733 119.3347 120.0077 120.6681 119.3241 119.9908 120.6734 119.3354 126.6334 116.6783 116.6883 111.1393 111.1574 110.0688 106.9863 108.6995 108.6882 111.1616 111.1452 110.0691 106.9796 108.685 108.6987 109.722 110.8254 110.7799 108.6939 108.7097 108.0473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 18 18 7 7 18 18 6 6 10 10 11 11 6 6 11 11 6 6 10 10 12 12 13 13 7 7 13 13 7 7 12 12 15 15 19 19 14 14 19 19 14 14 14 15 15 15 17 17 20 20 16 16 20 20 16 16 16 17 17 17 4 4 22 22 4 4 23 23 5 5 24 24 5 5 25 25 2 2 2 3 3 3 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 18 18 6 6 7 7 7 7 18 18 6 6 18 18 6 6 6 6 10 10 10 10 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 3 4 2 5 1 5 3 21 1 4 2 21 1 3 1 3 14 22 14 22 15 23 15 23 1 2 1 2 16 24 16 24 17 25 17 25 10 26 10 26 11 27 11 27 30 31 32 30 31 32 12 28 12 28 13 29 13 29 33 34 35 33 34 35 8 26 8 26 8 27 8 27 9 28 9 28 9 29 9 29 36 37 38 36 37 38 0.006 179.9564 -0.0216 -179.9248 0.0291 179.9322 -0.0226 -179.9476 -0.0007 -179.9511 0.0098 179.9348 -30.0067 149.9492 150.0274 -30.0167 -179.9663 -0.5489 -0.0004 179.417 179.9719 -0.6684 0.006 179.3657 29.9949 -149.9181 -149.9744 30.1125 -179.9602 0.5823 0.0093 -179.4482 179.9643 0.5944 -0.0052 -179.3752 0.006 -179.9841 -179.9857 0.0242 -0.0004 -179.7616 179.9913 0.2301 -149.2185 -30.1729 90.3032 30.7899 149.8354 -89.6885 0.0074 179.9835 -179.9744 0.0016 -0.0033 179.7644 179.9785 -0.2537 30.1586 149.2022 -90.3163 -149.8232 -30.7796 89.7018 -0.0056 179.9846 -179.4433 0.547 -0.0056 179.7588 -179.3878 0.3766 -0.0105 -179.9868 179.4649 -0.5114 0.0022 -179.7686 179.3931 -0.3777 89.1944 -150.7632 -30.8389 -90.7382 29.3042 149.2285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66195 LenC2= 10808 LenP2D= 34349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.88D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00575 0.00865 0.00880 0.00884 0.01456 0.01630 0.01636 0.01902 0.01944 0.01950 0.02065 0.02115 0.02121 0.02136 0.02143 0.02150 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02159 0.02183 0.02249 0.02356 0.02458 0.02494 0.03720 0.06950 0.07160 0.07295 0.07310 0.07313 0.07579 0.13335 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.16055 0.16115 0.16491 0.22000 0.22006 0.22955 0.23015 0.23990 0.24099 0.24988 0.24995 0.24996 0.24998 0.25000 0.25000 0.25000 0.25047 0.26170 0.28106 0.33301 0.33481 0.33772 0.34192 0.34204 0.34206 0.34208 0.34275 0.34298 0.34299 0.34352 0.34543 0.35100 0.35106 0.35122 0.35165 0.35182 0.35189 0.35196 0.35618 0.38860 0.40880 0.42066 0.42168 0.42504 0.42964 0.44744 0.45986 0.46317 0.46465 0.46477 0.46479 0.46491 0.48627 0.51996 0.52156 0.56610 0.56711 0.57369 0.59384 RFO step: Lambda=-2.78548235D-07. 1 2 3 0.00216915 0.00000235 0.00000000 0.00000145 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.59249 2.59260 2.60480 2.58598 2.60513 2.58571 2.79716 2.68444 2.68467 2.79729 2.68440 2.68464 2.68533 2.68533 2.86746 2.68531 2.68534 2.86749 2.66004 2.06728 2.66005 2.06743 2.66006 2.06728 2.66006 2.06744 2.07255 2.07258 2.07255 2.07258 2.84454 2.08649 2.08655 2.09345 2.08656 2.08649 2.09344 2.09167 2.08062 2.08092 2.03185 2.02205 2.02205 2.10549 2.10089 2.07680 2.10547 2.10087 2.07684 2.15837 2.06549 2.05932 2.15844 2.06536 2.05939 2.06212 2.11025 2.11067 2.06214 2.11022 2.11067 2.09979 2.06776 2.11563 2.09953 2.06581 2.11785 2.09977 2.06778 2.11563 2.09952 2.06582 2.11785 2.11396 2.08132 2.08790 2.11416 2.08165 2.08738 2.11394 2.08133 2.08791 2.11414 2.08165 2.08740 2.17361 2.05439 2.05505 1.94768 1.94763 1.93437 1.88837 1.87113 1.87114 1.94759 1.94771 1.93437 1.88837 1.87115 1.87114 1.91556 1.92692 1.92699 1.88072 1.87899 1.93344 -0.00391 -3.14121 0.00378 3.14157 -0.00278 -3.14058 0.00181 -3.12179 0.00302 3.14033 -0.00192 3.12167 -0.00082 -3.13836 -3.13877 0.00688 -3.13961 -0.00189 -0.00161 3.13611 3.13929 0.00086 0.00128 -3.13715 0.00630 -3.13888 -3.13908 -0.00107 3.13952 0.00176 0.00167 -3.13609 -3.13943 -0.00123 -0.00157 3.13664 0.00647 -3.13457 -3.11652 0.02563 -0.00680 3.13352 3.11618 -0.02669 -2.63141 -0.51632 1.56772 0.52931 2.64440 -1.55475 -0.00658 3.13439 3.11643 -0.02579 0.00668 -3.13366 -3.11633 0.02653 0.51611 2.63118 -1.56791 -2.64458 -0.52951 1.55458 -0.00234 3.13869 -3.13995 0.00108 0.00301 -3.13730 3.14134 0.00103 0.00249 -3.13848 3.14013 -0.00083 -0.00268 3.13764 -3.14079 -0.00046 1.54673 -2.66578 -0.52187 -1.57812 0.49257 2.63647 0.00000 0.00003 0.00010 0.00004 0.00009 0.00005 0.00008 0.00001 0.00001 0.00006 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00000 0.00002 -0.00003 0.00002 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00004 0.00005 -0.00002 -0.00003 0.00006 -0.00002 0.00001 -0.00009 0.00008 -0.00001 -0.00008 0.00009 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00004 0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00009 -0.00012 0.00002 -0.00007 0.00003 -0.00009 -0.00006 0.00003 0.00005 -0.00003 0.00002 0.00005 -0.00004 0.00000 0.00001 -0.00004 0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00000 -0.00004 -0.00004 -0.00004 -0.00004 0.00005 -0.00006 -0.00004 -0.00001 -0.00004 -0.00006 -0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00006 0.00005 -0.00011 0.00011 0.00000 -0.00010 0.00010 0.00000 -0.00002 -0.00018 0.00021 -0.00003 -0.00018 0.00021 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00006 0.00005 -0.00003 -0.00006 0.00009 0.00002 -0.00007 0.00005 -0.00003 -0.00006 0.00009 -0.00002 -0.00005 0.00007 0.00001 -0.00005 0.00005 -0.00002 -0.00005 0.00007 0.00000 -0.00006 0.00006 -0.00007 0.00004 0.00004 0.00009 0.00007 0.00001 -0.00008 -0.00003 -0.00006 0.00007 0.00008 0.00002 -0.00008 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0.00007 0.00017 0.00001 0.00011 0.00008 0.00004 0.00014 0.00011 0.00093 0.00085 0.00097 0.00087 0.00079 0.00091 -0.00004 -0.00010 0.00001 -0.00005 -0.00001 0.00002 -0.00007 -0.00003 -0.00095 -0.00101 -0.00106 -0.00090 -0.00096 -0.00101 -0.00008 -0.00018 -0.00029 -0.00040 -0.00021 -0.00018 -0.00071 -0.00068 0.00005 0.00011 0.00022 0.00028 0.00006 0.00002 0.00051 0.00047 -0.00077 -0.00074 -0.00078 0.00008 0.00012 0.00007 -0.00005 0.00002 0.00011 0.00004 0.00008 0.00007 0.00018 -0.00004 -0.00003 0.00009 -0.00001 0.00000 -0.00001 0.00000 0.00007 0.00000 0.00000 0.00006 0.00006 -0.00002 0.00007 -0.00008 0.00005 -0.00002 0.00006 -0.00008 0.00001 0.00000 0.00001 0.00000 0.00004 0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00009 0.00005 -0.00010 0.00017 -0.00007 -0.00008 0.00018 -0.00010 0.00003 -0.00026 0.00024 -0.00005 -0.00023 0.00028 -0.00009 0.00004 0.00005 -0.00011 0.00005 0.00005 0.00005 0.00012 -0.00017 0.00002 0.00011 -0.00014 0.00006 0.00009 -0.00016 0.00004 0.00010 -0.00014 0.00003 0.00010 -0.00013 0.00005 0.00011 -0.00016 0.00005 0.00009 -0.00014 0.00006 0.00011 -0.00017 -0.00012 0.00006 0.00004 -0.00012 -0.00009 0.00004 0.00005 0.00003 0.00009 -0.00007 -0.00012 0.00004 0.00005 0.00009 0.00002 0.00004 0.00001 0.00001 0.00002 0.00000 -0.00008 0.00152 -0.00078 -0.00131 0.00027 0.00053 -0.00105 0.00014 0.00127 -0.00091 0.00138 0.00004 -0.00109 0.00098 -0.00118 0.00098 -0.00119 -0.00004 0.00004 -0.00003 0.00005 -0.00012 0.00045 -0.00013 0.00045 -0.00238 -0.00089 -0.00229 -0.00080 0.00001 0.00002 -0.00009 -0.00008 0.00020 -0.00035 0.00029 -0.00026 -0.00019 0.00016 -0.00010 0.00025 0.00003 0.00017 -0.00006 0.00008 0.00080 0.00072 0.00081 0.00090 0.00082 0.00091 0.00019 -0.00011 0.00010 -0.00021 0.00001 -0.00011 0.00011 -0.00001 -0.00079 -0.00085 -0.00088 -0.00089 -0.00095 -0.00098 0.00019 -0.00016 0.00011 -0.00024 0.00013 -0.00002 -0.00046 -0.00060 -0.00016 0.00015 -0.00017 0.00014 -0.00025 -0.00013 0.00031 0.00043 -0.00083 -0.00077 -0.00086 0.00022 0.00028 0.00019 2.59244 2.59262 2.60492 2.58602 2.60521 2.58578 2.79733 2.68440 2.68464 2.79738 2.68440 2.68464 2.68533 2.68533 2.86753 2.68531 2.68534 2.86755 2.66009 2.06726 2.66012 2.06735 2.66011 2.06726 2.66012 2.06736 2.07257 2.07258 2.07256 2.07258 2.84458 2.08651 2.08655 2.09342 2.08656 2.08651 2.09342 2.09164 2.08062 2.08093 2.03185 2.02214 2.02209 2.10539 2.10105 2.07674 2.10539 2.10105 2.07674 2.15840 2.06523 2.05955 2.15839 2.06512 2.05967 2.06202 2.11029 2.11072 2.06203 2.11027 2.11073 2.09984 2.06788 2.11546 2.09955 2.06592 2.11771 2.09983 2.06787 2.11547 2.09956 2.06591 2.11771 2.11399 2.08142 2.08777 2.11421 2.08176 2.08721 2.11399 2.08142 2.08778 2.11420 2.08176 2.08723 2.17349 2.05445 2.05509 1.94756 1.94755 1.93441 1.88842 1.87116 1.87123 1.94752 1.94758 1.93441 1.88842 1.87124 1.87117 1.91560 1.92693 1.92700 1.88073 1.87899 1.93336 -0.00240 3.14119 0.00247 -3.14135 -0.00225 3.14156 0.00195 -3.12051 0.00211 -3.14148 -0.00189 3.12058 0.00017 -3.13954 -3.13779 0.00568 -3.13965 -0.00185 -0.00164 3.13616 3.13917 0.00132 0.00115 -3.13670 0.00392 -3.13977 -3.14137 -0.00187 3.13953 0.00178 0.00158 -3.13617 -3.13923 -0.00158 -0.00128 3.13638 0.00627 -3.13442 -3.11661 0.02588 -0.00677 3.13369 3.11612 -0.02661 -2.63061 -0.51560 1.56853 0.53021 2.64522 -1.55384 -0.00638 3.13427 3.11653 -0.02600 0.00669 -3.13376 -3.11622 0.02652 0.51533 2.63033 -1.56879 -2.64547 -0.53047 1.55360 -0.00215 3.13854 -3.13984 0.00084 0.00313 -3.13732 3.14088 0.00042 0.00233 -3.13832 3.13997 -0.00069 -0.00294 3.13751 -3.14047 -0.00003 1.54590 -2.66655 -0.52273 -1.57789 0.49284 2.63666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000024 0.009999 0.002169 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.592851e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 4 5 5 5 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 19 19 19 20 20 20 21 21 21 6 7 7 18 6 18 6 10 11 7 12 13 14 15 19 16 17 20 14 22 15 23 16 24 17 25 26 27 28 29 21 30 31 32 33 34 35 36 37 38 1.3719 1.3719 1.3784 1.3684 1.3786 1.3683 1.4802 1.4205 1.4207 1.4803 1.4205 1.4207 1.421 1.421 1.5174 1.421 1.421 1.5174 1.4076 1.094 1.4076 1.094 1.4076 1.094 1.4076 1.094 1.0967 1.0968 1.0967 1.0968 1.5053 1.1041 1.1042 1.1078 1.1042 1.1041 1.1078 1.1069 1.101 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 6 7 6 6 6 10 7 7 12 1 1 3 1 1 2 14 14 15 16 16 17 4 4 14 4 4 15 5 5 16 5 5 17 8 8 10 8 8 11 9 9 12 9 9 13 2 2 3 8 8 8 30 30 31 9 9 9 33 33 34 18 18 18 36 36 37 1 2 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 7 18 18 10 11 11 12 13 13 3 4 4 2 5 5 15 19 19 17 20 20 14 22 22 15 23 23 16 24 24 17 25 25 10 26 26 11 27 27 12 28 28 13 29 29 3 21 21 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 116.4163 115.8547 115.8547 120.6359 120.3719 118.992 120.6345 120.3709 118.9942 123.6656 118.3438 117.9901 123.6693 118.3363 117.9941 118.1505 120.9084 120.9323 118.1521 120.9065 120.9326 120.3089 118.4742 121.2166 120.2942 118.3619 121.3436 120.3078 118.475 121.2168 120.2934 118.3625 121.3437 121.121 119.2509 119.6281 121.1323 119.2696 119.598 121.1201 119.2512 119.6287 121.1311 119.2696 119.5992 124.5389 117.7078 117.7457 111.594 111.5911 110.831 108.1955 107.2079 107.2085 111.5884 111.5954 110.8313 108.1954 107.209 107.2087 109.7536 110.4043 110.4082 107.7571 107.658 110.7781 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 6 6 18 18 7 7 18 18 6 6 10 10 11 11 6 6 11 11 6 6 10 10 12 12 13 13 7 7 13 13 7 7 12 12 15 15 19 19 14 14 19 19 14 14 14 15 15 15 17 17 20 20 16 16 20 20 16 16 16 17 17 17 4 4 22 22 4 4 23 23 5 5 24 24 5 5 25 25 2 2 2 3 3 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 18 6 6 7 7 7 7 18 18 6 6 18 18 6 6 6 6 10 10 10 10 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 3 4 2 5 1 5 3 21 1 4 2 21 1 3 1 3 14 22 14 22 15 23 15 23 1 2 1 2 16 24 16 24 17 25 17 25 10 26 10 26 11 27 11 27 30 31 32 30 31 32 12 28 12 28 13 29 13 29 33 34 35 33 34 35 8 26 8 26 8 27 8 27 9 28 9 28 9 29 9 29 36 37 38 36 37 -0.2242 180.0221 0.2168 -180.0012 -0.1591 180.0582 0.1037 -178.8653 0.173 -180.0724 -0.1102 178.8584 -0.0468 -179.8148 -179.8381 0.3939 -179.8862 -0.1083 -0.0921 179.6859 179.868 0.0494 0.0733 -179.7453 0.3611 -179.8444 -179.8561 -0.0616 179.8812 0.101 0.0954 -179.6847 -179.8762 -0.0703 -0.0898 179.7161 0.3705 -179.5978 -178.5633 1.4684 -0.3896 179.5373 178.544 -1.5292 -150.7688 -29.5831 89.8235 30.3272 151.5129 -89.0806 -0.3768 179.5872 178.5583 -1.4777 0.3825 -179.5453 -178.5523 1.5199 29.5712 150.7558 -89.8344 -151.5234 -30.3388 89.071 -0.1343 179.8338 -179.9061 0.0621 0.1724 -179.7542 179.9855 0.0589 0.1424 -179.8214 179.9165 -0.0474 -0.1538 179.7738 -179.9538 -0.0262 88.6209 -152.7377 -29.901 -90.4194 28.2219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.21269999999987 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AuxInfo=1/0/N:19,20,21,14,15,16,17,10,11,12,13,8,9,18,4,5,6,7,3,2,1/E:(1,2)(4,5,6,7)(8,9,10,11)(12,13)(15,16)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:38N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s1s2s5;;;s4;s4;s5;s5;s8s10;s8s11;s9s12;s9s13;s2s3;s8;s9;s18;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.424681 0.000000 2.424738 2.422415 0.000000 2.449733 4.227865 2.450874 0.000000 2.449749 2.450839 4.227920 4.899397 0.000000 1.371885 2.747683 1.378577 1.480192 3.690157 0.000000 1.371947 1.378403 2.747667 3.690166 1.480261 2.332169 0.000000 5.135996 7.086834 5.131092 2.858989 7.516866 4.339178 6.467944 0.000000 5.135928 5.131076 7.086847 7.516767 2.858947 6.467845 4.339205 9.864240 0.000000 2.855430 5.102988 3.752353 1.420543 5.119471 2.520292 4.227002 2.463407 7.400834 0.000000 3.747194 5.093140 2.845511 1.420666 6.173084 2.517084 4.849156 2.463551 8.872871 2.447967 0.000000 2.855340 3.752252 5.102956 5.119361 1.420525 4.226849 2.520321 7.400854 2.463397 4.937450 6.508517 0.000000 3.747217 2.845545 5.093214 6.173096 1.420651 4.849189 2.517120 8.872966 2.463545 6.508630 7.365965 2.447967 0.000000 4.263003 6.476285 4.903952 2.453080 6.496834 3.810326 5.634417 1.421018 8.653542 1.407630 2.819631 6.201069 7.896936 0.000000 4.902714 6.468513 4.253140 2.453015 7.352406 3.808128 6.113088 1.421016 9.936867 2.819385 1.407638 7.507458 8.614398 2.438019 0.000000 4.262927 4.903897 6.476279 6.496723 2.453064 5.634280 3.810372 8.653548 1.421004 6.201045 7.896826 1.407643 2.819640 7.386743 8.852857 0.000000 4.902717 4.253179 6.468584 7.352393 2.452997 6.113091 3.808174 9.936945 1.421020 7.507539 8.614380 2.819397 1.407644 8.852943 9.805401 2.438031 0.000000 2.737244 1.368442 1.368300 3.684034 3.684140 2.327642 2.327615 6.458525 6.458638 4.847724 4.213265 4.847731 4.213443 6.108946 5.620777 6.109005 5.620959 0.000000 6.620471 8.603955 6.614490 4.376177 8.965892 5.856344 7.965335 1.517396 11.206767 3.854466 3.854757 8.750356 10.340395 2.556750 2.557050 9.942906 11.361891 7.955184 0.000000 6.620370 6.614537 8.603983 8.965733 4.376147 7.965209 5.856383 11.206664 1.517409 8.750205 10.340272 3.854457 3.854774 9.942755 11.361760 2.556726 2.557069 7.955354 12.498475 0.000000 4.242380 2.460485 2.460855 4.911530 4.911117 3.707939 3.707567 7.518965 7.518441 6.190897 5.116723 6.190475 5.116206 7.364522 6.491423 7.364062 6.490886 1.505266 8.965250 8.964781 0.000000 2.484108 4.898027 4.081045 2.167134 4.419762 2.714365 3.798860 3.459816 6.468600 1.093955 3.432084 4.018620 5.838396 2.185023 3.913196 5.210000 6.708813 4.944047 4.740153 7.766435 6.393595 0.000000 4.068491 4.877693 2.465384 2.166076 6.365425 2.707089 4.937814 3.460839 9.171102 3.431353 1.094038 6.919417 7.420294 3.913496 2.186435 8.326472 8.745440 3.778272 4.741797 10.671431 4.405918 4.321897 0.000000 2.483977 4.080890 4.897943 4.419610 2.167127 3.798631 2.714376 6.468609 3.459808 4.018598 5.838237 1.093955 3.432081 5.210019 6.708698 2.185037 3.913208 4.943967 7.766621 4.740141 6.393227 3.028392 6.389236 0.000000 4.068554 2.465469 4.877798 6.365488 2.166071 4.937920 2.707108 9.171233 3.460840 6.919583 7.420338 3.431350 1.094041 8.326627 8.745497 3.913506 2.186444 3.778500 10.671550 4.741828 4.405370 6.389457 7.312576 4.321889 0.000000 4.904904 7.241456 5.876825 3.444215 6.933289 4.688793 6.262669 2.178354 8.811521 2.170416 3.916374 6.418671 8.353094 1.096749 3.433108 7.469388 9.178777 7.014858 2.758178 9.998524 8.332256 2.516859 5.010211 5.358642 8.896306 0.000000 5.873363 7.228841 4.891149 3.444013 8.316582 4.685428 7.016463 2.178567 10.959905 3.916137 2.170110 8.548956 9.532230 3.433245 1.096762 9.908734 10.765172 6.245749 2.759023 12.401440 6.919678 5.009919 2.518501 7.779364 9.585030 4.341159 0.000000 4.904813 5.876749 7.241428 6.933151 3.444201 6.262493 4.688837 8.811510 2.178343 6.418616 8.352955 2.170433 3.916380 7.469366 9.178665 1.096747 3.433116 7.014883 9.998703 2.758139 8.331807 5.358578 8.896119 2.516884 5.010217 7.390099 10.260616 0.000000 5.873394 4.891231 7.228946 8.316605 3.444004 7.016513 4.685482 10.960012 2.178570 8.549071 9.532247 3.916148 2.170127 9.908851 10.765204 3.433249 1.096760 6.245980 12.401578 2.759039 6.919130 7.779517 9.585009 5.009931 2.518530 10.260761 11.696248 4.341155 0.000000 7.251630 9.074957 6.941605 4.897644 9.648595 6.352943 8.559032 2.180541 11.995546 4.612013 4.112319 9.534599 10.991726 3.430310 2.724727 10.768138 12.072285 8.303324 1.104122 13.323397 9.182050 5.569501 4.830824 8.586270 11.247028 3.751536 2.518373 10.876646 13.089493 0.000000 6.948226 9.078510 7.249247 4.897284 9.186562 6.353464 8.314036 2.180529 11.241823 4.109705 4.613845 8.818243 10.588470 2.721249 3.432800 9.923497 11.519109 8.552066 1.104155 12.462765 9.652813 4.825340 5.573383 7.785399 11.010783 2.511806 3.755996 9.869941 12.583020 1.788746 0.000000 7.070842 9.040320 7.061299 4.868721 9.389073 6.321042 8.404452 2.173770 11.596816 4.346635 4.343063 9.157451 10.758471 3.086599 3.081606 10.330180 11.767267 8.391336 1.107804 12.870091 9.385456 5.191000 5.186777 8.173751 11.093803 3.195717 3.187796 10.366024 12.806089 1.780457 1.780491 0.000000 6.948500 7.248745 9.078416 9.187002 4.897206 8.314150 6.353449 11.242801 2.180510 8.819499 10.588532 4.109620 4.613828 9.924929 11.519425 2.721125 3.432827 8.551747 12.464052 1.104159 9.651571 7.787142 11.010375 4.825248 5.573352 9.871902 12.583057 2.511589 3.756077 13.309314 12.330897 12.860998 0.000000 7.252030 6.941213 9.075006 9.649174 4.897654 8.559316 6.353024 11.996624 2.180570 9.535939 10.991940 4.612012 4.112381 10.769631 12.072743 3.430265 2.724819 8.303147 13.324718 1.104124 9.180820 8.588050 11.246779 5.569494 4.830871 10.878610 13.089680 3.751419 2.518538 14.106636 13.310005 13.738439 1.788749 0.000000 7.069786 7.062390 9.040440 9.387461 4.868687 8.403609 6.321078 11.594267 2.173784 9.154186 10.757755 4.346659 4.343077 10.326563 11.765992 3.086655 3.081560 8.392387 12.867284 1.107803 9.386601 8.169401 11.094093 5.191016 5.186881 10.361263 12.805372 3.195862 3.187648 13.734887 12.856084 13.151677 1.780498 1.780467 0.000000 4.722652 2.969959 2.983663 5.340465 5.324916 4.192108 4.182629 7.875902 7.854642 6.613935 5.486817 6.600067 5.465422 7.758067 6.826609 7.740892 6.803380 2.148765 9.301528 9.278805 1.106863 6.829493 4.747855 6.819922 4.724453 8.726907 7.208582 8.710902 7.183017 9.435023 9.949958 9.826091 9.927589 9.409506 9.805197 0.000000 4.744643 3.336617 2.590469 4.916688 5.754834 3.945604 4.452442 7.291214 8.436271 6.281277 4.840551 6.962313 6.072281 7.326075 6.141070 8.195300 7.457093 2.152601 8.669300 9.898319 1.101018 6.645977 3.982372 7.050317 5.403623 8.349810 6.426595 9.122594 7.914811 8.812395 9.452383 9.023173 10.575859 10.168320 10.269597 1.783461 0.000000 4.744675 2.596801 3.331823 5.749184 4.923346 4.449128 3.949447 8.428452 7.300297 6.957203 6.064700 6.287006 4.850117 8.188922 7.448716 7.333270 6.151295 2.152770 9.889702 8.678994 1.101177 7.046812 5.395594 6.649793 3.993365 9.116607 7.905620 8.356432 6.437994 10.161032 10.569631 10.256717 9.461755 8.823417 9.032078 1.782464 1.812468 0.000000 0.5508094 0.1438413 0.1143039 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= 234 234 234 234 234 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 12880 NPrTT= 66195 LenC2= 10706 LenP2D= 33791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.66D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 234 234 234 234 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -858.844845183098 -858.959689154854 -0.114843971756 -859.182081719211 -0.222392564357 -859.192669040590 -0.010587321379 -859.207326148222 -0.014657107633 -859.208898693544 -0.001572545322 -859.209019795269 -0.000121101725 -859.209032649159 -0.000012853890 -859.209035487809 -0.000002838650 -859.208841953745 0.000193534064 -859.208842527598 -0.000000573853 -859.208842404242 0.000000123355 -859.208842639980 -0.000000235738 -859.208842646131 -0.000000006151 -859.208842646661 -0.000000000530 -859.208842646755 -0.000000000093 -859.208842646729 0.000000000025 -859.208842647 17 8.565251592954e+02 -4.965625378750e+03 1.765903399399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.15200520e-02 4.50173426e-01 -6.76769528e-02 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002697808 0.010143497 0.001915276 0.006253405 -0.012713919 -0.000547221 -0.004975603 -0.015276387 -0.000258556 0.000884872 -0.000710389 0.000015945 0.007115073 0.003876363 -0.000397837 -0.031268223 0.021806380 0.000008025 0.023689725 0.016657721 0.000532537 -0.014781877 0.007341007 0.001250789 0.014786518 0.007281829 0.001260459 0.001189454 0.017056554 0.005250529 -0.013311347 -0.009450613 -0.007109767 -0.002561514 0.014650181 0.004465275 0.010697329 -0.009493188 -0.006231110 0.008783438 0.003758620 0.004085000 0.001851273 -0.009242719 -0.004026577 -0.008927037 0.003214226 0.003932678 -0.002461762 -0.009108609 -0.003793737 0.000219632 -0.043058461 -0.001034530 -0.007708271 0.002463243 0.003500386 0.007738927 0.002481640 0.003478111 -0.000104511 -0.007218702 -0.006078621 0.006977669 -0.002329757 -0.000168811 0.005520871 -0.004994414 0.000968478 -0.006948455 -0.002203173 -0.000065495 -0.005422665 -0.004965814 0.000894008 -0.002267456 0.005563200 0.002462398 -0.006044358 -0.001304569 -0.002103993 0.002193389 0.005527224 0.002466875 0.005966206 -0.001358655 -0.002104558 -0.005504671 -0.002631796 -0.002250632 -0.000761246 0.005916250 0.002469615 -0.003787168 0.005268087 -0.005850655 0.000755028 0.005915253 0.002463098 0.005475112 -0.002637760 -0.002269257 0.003781190 0.005234689 -0.005811514 0.000187384 -0.003772951 0.006899969 -0.005956166 -0.000758888 0.000924901 0.006028027 -0.000925196 0.000858521 0.043058461 0.008359223 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -859.236337294783 -859.236722488094 -0.000385193311 -859.236722991931 -0.000000503837 -859.236723469779 -0.000000477849 -859.236584880072 0.000138589708 -859.236585180480 -0.000000300408 -859.236585119249 0.000000061230 -859.236585470395 -0.000000351146 -859.236585488681 -0.000000018286 -859.236585488814 -0.000000000133 -859.236585488920 -0.000000000106 -859.236585488908 0.000000000012 -859.236585489 12 8.549215644748e+02 -4.903659389303e+03 1.735925734422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.006709 -14.004679 -14.004645 -9.985418 -9.985405 -9.984856 -9.923174 -9.923159 -9.916386 -9.916370 -9.906719 -9.906703 -9.905809 -9.905798 -9.905795 -9.905784 -9.905406 -9.905397 -9.896443 -9.896435 -9.893224 -0.939554 -0.829250 -0.828802 -0.780629 -0.779536 -0.712245 -0.709641 -0.680725 -0.676203 -0.671565 -0.649014 -0.634060 -0.589672 -0.576145 -0.553840 -0.544678 -0.524917 -0.517361 -0.493521 -0.476930 -0.448901 -0.414375 -0.413561 -0.413106 -0.408683 -0.403261 -0.391745 -0.377272 -0.377257 -0.373459 -0.372319 -0.368760 -0.367033 -0.360576 -0.346672 -0.341551 -0.340903 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May 5 17:19:59 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.015007 -0.006114 -0.003131 0.312946 0.313373 -0.088647 -0.084407 0.470522 0.470516 -0.357673 -0.356507 -0.357732 -0.356297 -0.414035 -0.414072 -0.412919 -0.413012 -0.018275 -0.814825 -0.814421 -0.755916 0.255848 0.262719 0.255499 0.262318 0.239743 0.239936 0.239900 0.240080 0.226730 0.226217 0.239766 0.226405 0.226904 0.240010 0.247209 0.243346 0.243003 0.00000 -9.98486 -9.92317 -9.92316 -9.91639 -9.91637 -9.90672 -9.90670 -9.90581 -9.90580 -9.90580 -9.90578 -9.90541 -9.90540 -9.89644 -9.89644 -9.89322 -0.93955 -0.82925 -0.82880 -0.78063 -0.77954 -0.71224 -0.70964 -0.68073 -0.67620 -0.67157 -0.64901 -0.63406 -0.58967 -0.57614 -0.55384 -0.54468 -0.52492 -0.51736 -0.49352 -0.47693 -0.44890 -0.41438 -0.41356 -0.41311 -0.40868 -0.40326 -0.39174 -0.37727 -0.37726 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6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.15972 0.83024 0.88359 0.75594 0.92382 1.15313 0.85915 -0.11586 0.31714 0.29461 1.15976 0.83023 0.88837 0.75532 1.09360 0.97738 0.85671 0.19576 0.00536 0.29393 1.15977 0.83023 0.88848 0.75501 1.09383 0.97712 0.85656 0.19663 0.00523 0.29408 1.17433 0.81381 0.75208 0.48458 0.90155 0.91923 0.79310 -0.13434 -0.22881 0.22308 1.17433 0.81381 0.75208 0.48463 0.90150 0.91920 0.79317 -0.13408 -0.22872 0.22278 1.17447 0.81389 0.78318 0.36138 0.91964 0.87822 0.73488 0.02515 0.16606 0.21294 1.17447 0.81389 0.78319 0.36105 0.91969 0.87820 0.73490 0.02502 0.16610 0.21298 1.17446 0.81403 0.76185 0.39078 0.90773 0.91581 0.73400 -0.14496 -0.20175 0.20319 1.17446 0.81403 0.76184 0.39077 0.90771 0.91573 0.73411 -0.14489 -0.20160 0.20295 1.17440 0.81395 0.75482 0.56224 0.95440 0.92000 0.73124 0.13010 0.08946 0.22469 1.17440 0.81396 0.75505 0.56023 0.91413 0.96268 0.72903 0.02830 0.18755 0.22342 1.17440 0.81395 0.75482 0.56224 0.95435 0.91992 0.73137 0.12993 0.08966 0.22465 1.17440 0.81396 0.75504 0.56026 0.91415 0.96254 0.72917 0.02830 0.18757 0.22343 1.17439 0.81403 0.74988 0.55584 0.91244 0.93505 0.76679 0.01884 0.20532 0.25388 1.17439 0.81403 0.74962 0.55969 0.93502 0.91346 0.76589 0.18442 0.03870 0.25310 1.17439 0.81403 0.74988 0.55582 0.91245 0.93492 0.76691 0.01896 0.20527 0.25385 1.17439 0.81403 0.74962 0.55969 0.93501 0.91341 0.76594 0.18430 0.03893 0.25300 1.17452 0.81407 0.78738 0.33484 0.85736 0.93713 0.71685 0.19401 -0.03644 0.20304 1.17419 0.81432 0.72348 0.73164 0.88741 0.92021 0.92502 0.17391 0.22661 0.23262 1.17419 0.81432 0.72348 0.73164 0.88734 0.92027 0.92502 0.17382 0.22670 0.23262 1.17418 0.81428 0.72741 0.70431 0.95301 0.86075 0.92941 0.22018 0.15357 0.21582 0.51188 0.22114 0.51096 0.21228 0.51188 0.22114 0.51096 0.21231 0.51605 0.25253 0.51599 0.25223 0.51605 0.25253 0.51599 0.25223 0.50972 0.26264 0.50980 0.26290 0.50587 0.25518 0.50980 0.26291 0.50972 0.26264 0.50587 0.25519 0.50371 0.25282 0.50667 0.24878 0.50655 0.24916 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.061474 -0.056428 -0.056951 0.301403 0.301302 -0.069808 -0.069516 0.444866 0.444884 -0.355293 -0.348754 -0.355277 -0.348814 -0.386462 -0.388295 -0.386480 -0.388314 0.017234 -0.809401 -0.809391 -0.752920 0.266979 0.276754 0.266977 0.276730 0.231423 0.231779 0.231418 0.231779 0.227644 0.227294 0.238951 0.227285 0.227641 0.238942 0.243467 0.244543 0.244285 0.00000 5.79579719e-04 5.10331109e-01 9.04759413e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0015 1.2971 0.0023 1.2971 -94.5701 -108.5263 -128.2535 -0.0190 -0.0198 0.4138 15.8798 1.9237 -17.8035 -0.0190 -0.0198 0.4138 -0.0712 -5.0187 4.4627 -0.0415 50.8409 -1.3706 0.0169 -7.7705 4.5855 0.1596 -8313.8387 -2405.3798 -164.9751 1.7596 -1.1944 1.6803 -47.3250 -0.3151 -71.4552 -1891.0542 -1748.1827 -472.7334 -21.1951 0.0690 0.6421 0 -859.2365855 4.994E-9 3.017E-5 11.8062692,1.430228,-13.2364972,-0.0140914,-0.0146879,0.3076223 C01 [X(C18H17N3)] 0.0005796 0.5103311 0.0009048 @ -0.000030252 0.000061005 0.000104390 -0.000028150 -0.000053922 0.000010342 -0.000001081 -0.000044988 0.000044939 -0.000030732 0.000038867 0.000052518 -0.000005060 0.000022286 0.000048889 0.000041531 0.000008343 -0.000133580 0.000023974 0.000017636 -0.000082252 -0.000016947 0.000012441 0.000034804 0.000029589 0.000014042 0.000030992 0.000026359 -0.000005303 0.000027788 -0.000010018 -0.000037546 -0.000067258 -0.000019572 0.000010369 -0.000008467 0.000022785 -0.000036856 -0.000044390 -0.000014179 -0.000012959 -0.000030652 0.000004652 0.000021983 0.000016192 0.000005738 -0.000017761 -0.000022428 -0.000011735 0.000020591 0.000014547 0.000016559 -0.000082729 -0.000063251 -0.000037675 0.000038360 -0.000011405 0.000033149 0.000037833 -0.000008677 -0.000006571 -0.000010575 0.000024094 -0.000003997 0.000004213 -0.000010475 -0.000001551 0.000028853 0.000037372 0.000004714 0.000001892 -0.000007951 0.000001844 0.000029207 0.000028972 0.000013926 0.000007922 0.000020809 0.000005174 -0.000016325 -0.000017785 -0.000013389 0.000008950 0.000018833 -0.000004687 -0.000016441 -0.000011599 0.000004175 -0.000013620 0.000003619 0.000016400 0.000004760 -0.000007849 -0.000008107 -0.000009941 0.000002254 -0.000014844 0.000003953 -0.000009722 -0.000004872 -0.000013565 0.000002991 0.000009378 -0.000010695 0.000001739 0.000004500 -0.000009254 0.000001004 -0.000002637 -0.000000003 0.000007490 0.000001610 -0.000001021 0.000003162 258.21269999999987 AuxInfo=1/0/N:19,20,21,14,15,16,17,10,11,12,13,8,9,18,4,5,6,7,3,2,1/E:(1,2)(4,5,6,7)(8,9,10,11)(12,13)(15,16)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:38N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s1s2s5;;;s4;s4;s5;s5;s8s10;s8s11;s9s12;s9s13;s2s3;s8;s9;s18;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000035302 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H17N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 258.21269999999987 0 1 AuxInfo=1/0/N:19,20,21,14,15,16,17,10,11,12,13,8,9,18,4,5,6,7,3,2,1/E:(1,2)(4,5,6,7)(8,9,10,11)(12,13)(15,16)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:38N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s1s2s5;;;s4;s4;s5;s5;s8s10;s8s11;s9s12;s9s13;s2s3;s8;s9;s18;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11930.inp" -scrdir="/scratch/" chk=000035302-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 000035302 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000157 0.000033 0.117935 0.028152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.755883e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1453.5755319579 244 572 244 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.21269999999987 AuxInfo=1/0/N:19,20,21,14,15,16,17,10,11,12,13,8,9,18,4,5,6,7,3,2,1/E:(1,2)(4,5,6,7)(8,9,10,11)(12,13)(15,16)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:38N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s1s2s5;;;s4;s4;s5;s5;s8s10;s8s11;s9s12;s9s13;s2s3;s8;s9;s18;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.424680 0.000000 2.424738 2.422415 0.000000 2.449732 4.227864 2.450874 0.000000 2.449749 2.450839 4.227920 4.899397 0.000000 1.371885 2.747683 1.378577 1.480191 3.690158 0.000000 1.371947 1.378403 2.747667 3.690166 1.480261 2.332169 0.000000 5.135996 7.086834 5.131092 2.858989 7.516866 4.339178 6.467944 0.000000 5.135928 5.131075 7.086847 7.516766 2.858947 6.467845 4.339205 9.864240 0.000000 2.855430 5.102987 3.752353 1.420543 5.119471 2.520292 4.227002 2.463407 7.400834 0.000000 3.747193 5.093139 2.845511 1.420665 6.173084 2.517083 4.849155 2.463551 8.872870 2.447966 0.000000 2.855340 3.752252 5.102955 5.119360 1.420525 4.226849 2.520320 7.400854 2.463397 4.937450 6.508516 0.000000 3.747217 2.845545 5.093214 6.173096 1.420651 4.849189 2.517120 8.872966 2.463545 6.508630 7.365965 2.447967 0.000000 4.263003 6.476285 4.903952 2.453081 6.496834 3.810326 5.634417 1.421018 8.653542 1.407630 2.819631 6.201069 7.896936 0.000000 4.902714 6.468513 4.253140 2.453015 7.352406 3.808128 6.113088 1.421016 9.936867 2.819384 1.407639 7.507457 8.614398 2.438019 0.000000 4.262928 4.903898 6.476279 6.496723 2.453064 5.634280 3.810372 8.653549 1.421004 6.201046 7.896826 1.407644 2.819640 7.386743 8.852858 0.000000 4.902717 4.253179 6.468584 7.352393 2.452997 6.113091 3.808174 9.936945 1.421020 7.507539 8.614379 2.819397 1.407644 8.852943 9.805401 2.438032 0.000000 2.737244 1.368442 1.368300 3.684033 3.684140 2.327642 2.327615 6.458524 6.458638 4.847723 4.213264 4.847730 4.213442 6.108946 5.620777 6.109005 5.620959 0.000000 6.620470 8.603954 6.614490 4.376177 8.965891 5.856343 7.965334 1.517396 11.206766 3.854465 3.854758 8.750355 10.340395 2.556749 2.557050 9.942906 11.361890 7.955183 0.000000 6.620370 6.614537 8.603983 8.965732 4.376147 7.965209 5.856383 11.206664 1.517409 8.750205 10.340272 3.854457 3.854774 9.942755 11.361760 2.556726 2.557069 7.955354 12.498474 0.000000 4.242380 2.460485 2.460855 4.911530 4.911117 3.707940 3.707567 7.518965 7.518440 6.190897 5.116724 6.190474 5.116206 7.364522 6.491423 7.364062 6.490886 1.505267 8.965251 8.964780 0.000000 2.484108 4.898027 4.081045 2.167134 4.419762 2.714364 3.798860 3.459817 6.468599 1.093956 3.432083 4.018619 5.838395 2.185023 3.913196 5.210000 6.708813 4.944046 4.740152 7.766435 6.393595 0.000000 4.068490 4.877692 2.465384 2.166075 6.365425 2.707089 4.937813 3.460839 9.171101 3.431352 1.094038 6.919416 7.420294 3.913496 2.186435 8.326471 8.745439 3.778272 4.741797 10.671430 4.405918 4.321896 0.000000 2.483978 4.080890 4.897943 4.419610 2.167127 3.798631 2.714375 6.468609 3.459808 4.018599 5.838237 1.093955 3.432082 5.210019 6.708699 2.185037 3.913208 4.943966 7.766621 4.740141 6.393227 3.028391 6.389235 0.000000 4.068554 2.465469 4.877799 6.365488 2.166071 4.937920 2.707108 9.171233 3.460840 6.919583 7.420337 3.431350 1.094040 8.326627 8.745498 3.913506 2.186443 3.778500 10.671549 4.741828 4.405369 6.389456 7.312575 4.321889 0.000000 4.904903 7.241455 5.876824 3.444215 6.933289 4.688792 6.262668 2.178354 8.811520 2.170416 3.916373 6.418671 8.353094 1.096749 3.433108 7.469388 9.178777 7.014858 2.758177 9.998523 8.332257 2.516859 5.010210 5.358641 8.896305 0.000000 5.873363 7.228840 4.891149 3.444013 8.316582 4.685427 7.016463 2.178567 10.959905 3.916137 2.170111 8.548955 9.532230 3.433245 1.096762 9.908734 10.765172 6.245748 2.759023 12.401440 6.919678 5.009919 2.518501 7.779364 9.585030 4.341159 0.000000 4.904814 5.876749 7.241429 6.933151 3.444201 6.262493 4.688838 8.811510 2.178343 6.418616 8.352955 2.170433 3.916380 7.469366 9.178666 1.096746 3.433116 7.014883 9.998702 2.758139 8.331807 5.358578 8.896118 2.516885 5.010217 7.390099 10.260616 0.000000 5.873394 4.891232 7.228946 8.316605 3.444004 7.016513 4.685482 10.960012 2.178570 8.549072 9.532246 3.916148 2.170128 9.908852 10.765205 3.433249 1.096761 6.245980 12.401578 2.759040 6.919130 7.779517 9.585009 5.009931 2.518529 10.260761 11.696248 4.341156 0.000000 7.251630 9.074957 6.941605 4.897644 9.648595 6.352943 8.559032 2.180541 11.995546 4.612013 4.112319 9.534599 10.991726 3.430310 2.724727 10.768138 12.072285 8.303324 1.104122 13.323397 9.182051 5.569501 4.830824 8.586269 11.247029 3.751536 2.518373 10.876646 13.089493 0.000000 6.948226 9.078510 7.249247 4.897284 9.186561 6.353464 8.314036 2.180529 11.241822 4.109705 4.613845 8.818243 10.588470 2.721249 3.432800 9.923497 11.519108 8.552065 1.104154 12.462765 9.652813 4.825340 5.573383 7.785399 11.010783 2.511806 3.755996 9.869941 12.583020 1.788745 0.000000 7.070841 9.040320 7.061299 4.868721 9.389073 6.321041 8.404452 2.173770 11.596816 4.346634 4.343063 9.157450 10.758471 3.086598 3.081606 10.330180 11.767267 8.391335 1.107804 12.870091 9.385456 5.191000 5.186776 8.173751 11.093803 3.195717 3.187796 10.366024 12.806089 1.780457 1.780490 0.000000 6.948500 7.248745 9.078417 9.187002 4.897206 8.314150 6.353449 11.242801 2.180511 8.819499 10.588531 4.109621 4.613828 9.924929 11.519426 2.721125 3.432827 8.551747 12.464051 1.104159 9.651571 7.787142 11.010374 4.825248 5.573352 9.871902 12.583057 2.511590 3.756077 13.309314 12.330897 12.860998 0.000000 7.252031 6.941213 9.075006 9.649174 4.897654 8.559316 6.353024 11.996624 2.180570 9.535940 10.991939 4.612012 4.112381 10.769631 12.072743 3.430265 2.724820 8.303147 13.324718 1.104124 9.180820 8.588050 11.246778 5.569494 4.830871 10.878610 13.089680 3.751420 2.518538 14.106636 13.310005 13.738439 1.788749 0.000000 7.069787 7.062391 9.040441 9.387461 4.868687 8.403610 6.321079 11.594268 2.173785 9.154187 10.757755 4.346660 4.343077 10.326564 11.765993 3.086656 3.081561 8.392387 12.867284 1.107803 9.386601 8.169402 11.094093 5.191017 5.186881 10.361264 12.805373 3.195863 3.187649 13.734888 12.856085 13.151677 1.780499 1.780467 0.000000 4.722652 2.969959 2.983663 5.340464 5.324916 4.192108 4.182629 7.875902 7.854642 6.613935 5.486816 6.600066 5.465422 7.758067 6.826609 7.740892 6.803380 2.148766 9.301528 9.278805 1.106864 6.829493 4.747855 6.819922 4.724453 8.726907 7.208582 8.710902 7.183017 9.435023 9.949958 9.826091 9.927589 9.409506 9.805197 0.000000 4.744643 3.336617 2.590469 4.916688 5.754834 3.945605 4.452442 7.291214 8.436271 6.281277 4.840551 6.962313 6.072281 7.326075 6.141070 8.195301 7.457093 2.152601 8.669300 9.898319 1.101018 6.645977 3.982372 7.050317 5.403623 8.349810 6.426594 9.122595 7.914811 8.812395 9.452383 9.023173 10.575860 10.168321 10.269598 1.783462 0.000000 4.744675 2.596801 3.331823 5.749183 4.923346 4.449128 3.949447 8.428451 7.300297 6.957203 6.064700 6.287005 4.850117 8.188921 7.448716 7.333271 6.151296 2.152771 9.889702 8.678994 1.101176 7.046812 5.395594 6.649793 3.993365 9.116607 7.905620 8.356432 6.437994 10.161032 10.569630 10.256716 9.461755 8.823418 9.032079 1.782464 1.812467 0.000000 C18H17N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.21269999999987 AuxInfo=1/0/N:19,20,21,14,15,16,17,10,11,12,13,8,9,18,4,5,6,7,3,2,1/E:(1,2)(4,5,6,7)(8,9,10,11)(12,13)(15,16)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:38N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s1s2s5;;;s4;s4;s5;s5;s8s10;s8s11;s9s12;s9s13;s2s3;s8;s9;s18;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5508095 0.1438413 0.1143039 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= 12880 NPrTT= 66195 LenC2= 10706 LenP2D= 33791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.66D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 234 234 234 234 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -858.901554538903 -858.997278104960 -0.095723566057 -859.206000292924 -0.208722187964 -859.214663745932 -0.008663453008 -859.234289204422 -0.019625458490 -859.236430330748 -0.002141126326 -859.236630698940 -0.000200368192 -859.236651814850 -0.000021115911 -859.236655924298 -0.000004109448 -859.236581103874 0.000074820424 -859.236587843358 -0.000006739484 -859.236587068321 0.000000775037 -859.236587992603 -0.000000924281 -859.236588014989 -0.000000022387 -859.236588015476 -0.000000000486 -859.236588015569 -0.000000000094 -859.236588015603 -0.000000000034 -859.236588016 17 8.549215540102e+02 -4.903659414391e+03 1.735925740408e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200566 IEndB= 200566 NGot= 402653184 MDV= 402529039 LenX= 402529039 LenY= 402469062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 9.25D+02 2.01D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.93D+02 2.86D+00. 114 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 7.41D-01 8.83D-02. 114 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 3.86D-04 1.83D-03. 78 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 7.83D-08 2.36D-05. 15 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.14D-11 2.63D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 4.31D-15 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 551 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.430 0.060 254.381 0.085 -1.247 97.243 657.367 0.150 524.243 0.266 -1.602 154.089 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3654.900S Fri May 5 17:35:40 2017 -14.00671 -14.00468 -14.00464 -9.98542 -9.98540 -9.98486 -9.92317 -9.92316 -9.91639 -9.91637 -9.90672 -9.90670 -9.90581 -9.90580 -9.90580 -9.90579 -9.90541 -9.90540 -9.89644 -9.89644 -9.89322 -0.93955 -0.82925 -0.82880 -0.78063 -0.77954 -0.71225 -0.70964 -0.68073 -0.67620 -0.67157 -0.64901 -0.63406 -0.58967 -0.57614 -0.55384 -0.54468 -0.52492 -0.51736 -0.49352 -0.47693 -0.44890 -0.41438 -0.41356 -0.41311 -0.40868 -0.40326 -0.39174 -0.37727 -0.37726 -0.37346 -0.37232 -0.36876 -0.36703 -0.36058 -0.34667 -0.34155 -0.34090 -0.33687 -0.31398 -0.31261 -0.30750 -0.30251 -0.29783 -0.29550 -0.28754 -0.27823 -0.22835 -0.22833 -0.21664 -0.21468 -0.20840 -0.20729 -0.09825 -0.08716 -0.03894 -0.03787 -0.02896 -0.00286 0.05424 0.08912 0.09558 0.09740 0.09775 0.10354 0.10747 0.11908 0.12816 0.13667 0.13928 0.14790 0.15004 0.15087 0.15493 0.15870 0.15927 0.16538 0.16729 0.16903 0.17644 0.18259 0.18621 0.19140 0.19730 0.20856 0.21001 0.22215 0.22756 0.23700 0.23901 0.23948 0.24489 0.24748 0.25147 0.25205 0.25442 0.26434 0.26962 0.27989 0.28623 0.28723 0.30366 0.30492 0.31705 0.32563 0.32953 0.33603 0.33611 0.34134 0.34649 0.35098 0.35327 0.36164 0.36958 0.37493 0.37550 0.38294 0.38452 0.38505 0.39246 0.39349 0.39691 0.40361 0.40471 0.40819 0.41072 0.41858 0.42066 0.42686 0.43001 0.43304 0.43352 0.46603 0.47698 0.48668 0.49113 0.49156 0.50633 0.51361 0.51807 0.53764 0.54728 0.57571 0.57848 0.58584 0.62470 0.62587 0.63057 0.63609 0.64156 0.64619 0.67357 0.67664 0.68134 0.70218 0.71807 0.72934 0.73720 0.74563 0.77120 0.77685 0.81278 0.82220 0.87416 0.88166 0.88788 0.90321 0.90487 0.91719 0.92867 0.96082 0.97533 0.98167 0.99609 1.00722 1.01240 1.03429 1.04155 1.04752 1.05753 1.06491 1.08242 1.08371 1.08632 1.09328 1.09727 1.13906 1.16867 1.17509 1.21252 1.22938 1.24242 1.27088 1.28160 1.28986 1.29493 1.37075 1.37770 1.38777 1.46995 1.48016 1.49430 1.53399 22.30106 22.37696 22.45216 22.50428 22.50919 22.57767 22.57789 22.58264 22.58486 22.62987 22.64353 22.64415 22.68950 22.69433 22.71517 22.72244 22.78605 22.79312 31.49007 31.55933 31.58565 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.061502 -0.056456 -0.056982 0.301412 0.301313 -0.069733 -0.069440 0.444852 0.444872 -0.355311 -0.348751 -0.355298 -0.348811 -0.386473 -0.388303 -0.386492 -0.388326 0.017173 -0.809381 -0.809376 -0.752909 0.266979 0.276761 0.266978 0.276738 0.231434 0.231785 0.231431 0.231786 0.227640 0.227293 0.238947 0.227285 0.227638 0.238940 0.243464 0.244541 0.244285 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N N C C C C C C C C C C C C C C C C C C -0.061502 -0.056456 -0.056982 0.301412 0.301313 -0.069733 -0.069440 0.444852 0.444872 -0.088332 -0.071990 -0.088320 -0.072073 -0.155040 -0.156519 -0.155062 -0.156540 0.017173 -0.115501 -0.115513 -0.020619 0.00000 2.72404684e-04 -5.09779163e-01 2.43698475e-02 3.88430353e+02 6.01788874e-02 2.54381199e+02 8.47999516e-02 -1.24742508e+00 9.72431827e+01 -50.9594 -7.4184 -6.8159 -0.0009 -0.0007 -0.0006 2.9655 19.0179 22.3545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -50.9579 18.7104 22.0381 35.7049 36.1480 56.5691 61.2364 72.9972 133.8104 156.2935 156.4020 176.7768 228.4430 249.7050 289.2747 302.0227 318.8250 333.1662 368.0263 403.5017 407.3054 409.4107 476.7691 491.7356 554.0709 559.0659 573.6218 588.0062 614.4186 635.8136 637.7215 680.2515 728.2704 749.2900 761.3394 788.5924 815.2096 829.9971 853.4239 862.6848 864.1473 867.5537 901.6211 920.1115 985.2114 986.2850 989.0224 992.2241 994.6096 1000.4492 1001.1140 1010.9578 1011.7424 1046.5225 1046.8017 1050.6494 1086.0094 1113.1205 1118.5413 1134.2666 1174.0260 1187.2488 1187.5534 1222.2834 1222.7967 1284.8109 1301.0992 1316.5159 1334.5373 1375.9638 1379.9043 1388.2409 1395.9085 1395.9465 1409.1403 1411.1725 1418.5024 1441.5612 1442.6339 1464.4904 1468.4459 1473.0980 1473.1577 1473.5291 1476.7572 1509.2608 1519.1425 1577.0302 1579.0681 1621.3932 1622.3978 2974.7327 2974.7992 2994.3946 3056.4333 3056.4627 3085.3311 3087.1454 3087.2291 3124.5642 3124.6456 3127.1334 3127.3306 3131.7664 3164.9515 3165.3287 3168.7381 3169.1370 1.0121 1.0297 1.0378 3.3681 3.7875 4.5218 3.9449 4.8170 4.0729 6.4156 4.5691 5.4448 5.3806 3.4492 4.7652 3.5388 4.5744 3.5184 3.3995 3.4571 2.8813 2.9918 2.8713 2.7913 5.1462 6.3909 6.3391 4.9454 3.3954 6.9390 6.9519 4.3928 3.2030 2.8804 4.9948 4.8946 2.2072 6.6642 1.6221 1.2553 1.2532 2.4738 6.9366 12.8297 1.4532 1.4058 1.3597 1.3588 1.7991 1.3656 1.3665 3.0347 2.5963 1.5874 1.5889 1.6708 4.1409 1.4767 1.2909 3.1121 2.0498 1.1422 1.7978 2.8904 2.8992 2.3180 1.3284 1.8978 4.5260 4.9713 3.3184 1.6181 1.2225 1.2232 3.9492 3.8760 3.1979 2.0741 1.7406 1.5509 1.1278 1.1644 1.0895 1.2568 1.6269 2.9803 3.5338 6.4583 6.5571 6.3796 6.4386 1.0391 1.0391 1.0408 1.0942 1.0942 1.0911 1.1000 1.1000 1.0896 1.0896 1.0899 1.0898 1.1021 1.0937 1.0936 1.0953 1.0952 0.0015 0.0002 0.0003 0.0025 0.0029 0.0085 0.0087 0.0151 0.0430 0.0923 0.0659 0.1003 0.1654 0.1267 0.2349 0.1902 0.2740 0.2301 0.2713 0.3316 0.2816 0.2955 0.3845 0.3977 0.9308 1.1769 1.2289 1.0074 0.7552 1.6527 1.6658 1.1976 1.0009 0.9528 1.7058 1.7934 0.8642 2.7049 0.6961 0.5504 0.5514 1.0970 3.3223 6.3995 0.8311 0.8057 0.7836 0.7882 1.0486 0.8053 0.8069 1.8274 1.5658 1.0243 1.0259 1.0866 2.8775 1.0780 0.9516 2.3590 1.6646 0.9486 1.4938 2.5442 2.5541 2.2545 1.3250 1.9380 4.7493 5.5454 3.7229 1.8374 1.4035 1.4044 4.6203 4.5478 3.7912 2.5395 2.1343 1.9598 1.4328 1.4888 1.3930 1.6078 2.0904 3.9999 4.8050 9.4635 9.6330 9.8815 9.9851 5.4173 5.4176 5.4985 6.0223 6.0223 6.1198 6.1766 6.1769 6.2676 6.2679 6.2793 6.2800 6.3686 6.4546 6.4560 6.4797 6.4809 0.1813 0.5871 0.6152 0.0066 0.5441 0.4523 1.4959 0.0022 0.6184 0.0065 0.0421 1.1523 0.2165 0.3224 0.0140 0.0058 4.0145 0.1453 1.5179 0.2314 0.0101 0.1143 0.1100 31.6752 2.5322 13.9519 16.2641 0.1951 9.9766 0.7423 2.1436 0.0293 2.5264 0.2672 9.4138 0.4314 88.1498 5.0888 0.2981 0.0093 0.0338 23.7442 4.5035 2.9005 0.1726 0.0505 0.8022 6.9310 0.4687 0.1035 0.8250 2.2212 21.8250 22.7623 31.6610 14.0492 2.5290 3.2381 14.3078 0.0682 73.4815 12.0318 54.2003 2.6833 0.6133 8.5706 1.8423 5.3280 184.0496 81.2023 8.6321 84.3878 11.4903 7.6594 23.0537 35.0177 7.4656 843.9445 245.2647 103.6885 10.3631 79.9601 28.5756 137.4611 384.7462 11.3850 0.2717 4.5455 3.6974 111.4655 33.6511 52.8186 15.6549 5.3225 10.8888 35.5192 13.1694 15.0680 17.3642 5.9811 31.0037 44.1329 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