Gaussian 09 GINC-KIMIK2125 CBGUSER 000028212 EM64L-G09RevD.01 29-Apr-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 337.0743699999998 0 1 AuxInfo=1/0/N:11,12,5,17,14,13,7,16,6,15,18,9,8,10,1,3,4,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:36INNN2CCCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s3;s8;s4s9;s2;s2;s8;s9;s10;s4s13;s14;s1s15s17;s5;s5;s6;s6;s7;s7;s3;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20776.inp" -scrdir="/scratch/" chk=000028212.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000028212 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 36 127 14 14 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 1 126.9004000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 2 2 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 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 (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 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 6 11 12 7 8 25 10 16 6 7 19 20 21 22 23 24 9 13 10 14 15 26 27 28 29 30 31 16 32 17 33 18 34 35 18 36 2.0779 1.4579 1.4641 1.4641 1.4274 1.4155 1.011 1.3465 1.3527 1.5318 1.5284 1.0958 1.0987 1.0984 1.097 1.0969 1.0961 1.4014 1.3874 1.4107 1.4051 1.3921 1.094 1.0962 1.0968 1.0958 1.0957 1.0961 1.38 1.0831 1.3919 1.0854 1.3971 1.0895 1.0852 1.3894 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 7 7 8 10 6 6 6 7 7 19 2 2 2 5 5 21 3 3 3 5 5 23 3 3 9 8 8 10 4 4 9 2 2 2 26 26 27 2 2 2 29 29 30 8 8 16 9 9 17 10 10 18 4 4 13 14 14 18 1 1 15 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 11 12 12 8 25 25 16 7 19 20 19 20 20 5 21 22 21 22 22 5 23 24 23 24 24 9 13 13 10 14 14 9 15 15 26 27 28 27 28 28 29 30 31 30 31 31 16 32 32 17 33 33 18 34 34 13 35 35 18 36 36 15 17 17 110.6208 110.6352 110.2791 122.7239 118.1235 118.1979 118.2172 114.5914 111.342 107.3144 109.584 108.3698 105.1394 111.9601 111.0173 109.795 108.8249 108.9429 106.11 110.7148 110.2631 111.1661 107.9758 108.8178 107.7968 121.7531 118.0416 120.2053 118.0766 121.5865 120.3369 121.8476 120.1009 118.0515 112.0341 112.3573 110.2356 108.9541 105.1883 107.7389 110.5682 110.6 112.1612 106.5194 108.3963 108.3966 117.5344 124.1352 118.3298 120.3972 122.898 116.7033 121.6279 118.5675 119.8046 124.119 115.0139 120.8671 119.5768 119.0247 121.3984 120.0005 119.9898 120.0097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 6 6 6 12 12 12 6 6 6 11 11 11 8 8 8 25 25 25 7 7 25 25 16 16 10 10 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 3 3 13 13 3 3 9 9 8 8 14 14 8 8 10 10 4 4 9 9 8 8 32 32 9 9 33 33 10 10 34 34 14 14 36 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 10 10 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 21 22 5 21 22 26 27 28 26 27 28 29 30 31 29 30 31 5 23 24 5 23 24 9 13 9 13 9 15 13 35 2 21 22 2 21 22 2 21 22 3 23 24 3 23 24 3 23 24 10 14 10 14 16 32 16 32 4 15 4 15 17 33 17 33 18 34 18 34 4 35 4 35 18 36 18 36 1 17 1 17 1 15 1 15 -62.6898 59.1561 176.1703 174.8028 -63.3513 53.6629 68.4909 -54.5573 -174.7384 -168.7941 68.1577 -52.0234 -59.5346 -177.2764 61.5832 177.7588 60.017 -61.1234 176.7381 -63.8344 55.6587 -14.655 104.7726 -135.7343 179.9764 -0.0012 11.3775 -168.6001 0.0057 -179.9951 -0.0119 179.9133 -57.9832 178.9222 63.6477 67.087 -56.0076 -171.282 -178.3614 58.544 -56.7305 -57.6961 -178.491 64.7629 176.3149 55.52 -61.2261 62.0957 -58.6992 -175.4453 -179.9916 0.0266 -0.0145 -179.9963 179.9869 0.276 0.009 -179.702 0.0072 -179.992 179.9892 -0.01 179.9938 0.4356 0.0124 -179.5458 -179.9892 -0.0053 0.01 179.9939 0.0045 -179.9164 179.7327 -0.1883 -0.0144 -179.9084 179.5703 -0.3236 179.9795 -0.0123 -0.0042 -179.996 -179.9776 0.0143 -0.0862 179.9057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 197 216 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 36 36 36 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= 10296 NPrTT= 51457 LenC2= 9305 LenP2D= 30146. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 4.89D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00208 0.00333 0.00442 0.00854 0.00958 0.01170 0.01480 0.01954 0.02031 0.02070 0.02097 0.02114 0.02149 0.02156 0.02182 0.02196 0.02213 0.02242 0.02297 0.02338 0.02349 0.02387 0.03620 0.04456 0.04781 0.04884 0.05593 0.05697 0.07056 0.07092 0.07461 0.07530 0.08353 0.09250 0.09367 0.12129 0.12429 0.12913 0.14411 0.15575 0.15854 0.15979 0.15992 0.16000 0.16004 0.16010 0.16040 0.16051 0.16073 0.16152 0.16226 0.18132 0.19133 0.20907 0.21927 0.22068 0.22395 0.22647 0.22890 0.24157 0.24753 0.24962 0.25049 0.25155 0.26197 0.29771 0.30280 0.33795 0.33948 0.34033 0.34037 0.34078 0.34100 0.34123 0.34164 0.34189 0.34246 0.34522 0.34617 0.34895 0.35265 0.35349 0.35401 0.35613 0.36506 0.36979 0.39203 0.39741 0.40223 0.41999 0.43016 0.44707 0.45256 0.45790 0.46017 0.46594 0.47396 0.47957 0.50988 0.53225 0.53741 RFO step: Lambda=-2.51372717D-08. 1 2 3 0.00210212 0.00000194 0.00000000 0.00000161 0.00000140 0.00000140 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 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 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 4.07529 2.80043 2.79111 2.79290 2.78164 2.61175 1.92677 2.62879 2.55268 2.92510 2.91117 2.08933 2.09845 2.11703 2.09149 2.10008 2.09165 2.75500 2.67316 2.73599 2.70154 2.71134 2.08581 2.11643 2.08711 2.08656 2.08792 2.11554 2.68476 2.06408 2.64443 2.07329 2.63265 2.06501 2.07350 2.69605 2.06608 1.97668 1.97016 1.95222 2.16731 2.03408 2.06856 2.02414 1.96427 1.91996 1.90695 1.89381 1.92609 1.84925 1.96067 1.95185 1.87741 1.90618 1.89932 1.86509 1.93287 1.92606 1.91141 1.92753 1.87733 1.88737 2.10661 2.12995 2.04662 2.05659 2.15887 2.06773 2.16157 2.03957 2.08204 1.93057 1.97197 1.91137 1.88405 1.87737 1.88557 1.91538 1.91184 1.98144 1.88297 1.88834 1.88112 2.09094 2.11439 2.07781 2.12405 2.11334 2.04575 2.09654 2.04178 2.14486 2.18641 2.01942 2.07732 2.07734 2.10245 2.10339 2.09312 2.07146 2.11860 -1.31425 0.83646 2.87918 2.72795 -1.40453 0.63820 0.99327 -1.12108 3.05947 -3.03970 1.12914 -0.97350 -0.98365 -3.04785 1.13176 3.04589 0.98169 -1.12189 2.94016 -1.20319 0.87258 -0.37862 1.76122 -2.44620 3.11469 -0.03031 0.15353 -2.99147 0.00274 3.14137 0.00866 -3.14112 -1.10040 3.00668 0.97655 1.01362 -1.16248 3.09057 3.03676 0.86066 -1.16947 -1.26118 2.88302 0.82697 2.89310 0.75412 -1.30193 0.87407 -1.26491 2.96222 -3.13308 0.01154 0.01176 -3.12680 -3.14008 0.01164 -0.00178 -3.13324 -0.01289 3.13174 3.12583 -0.01272 -3.13399 0.01879 0.01065 -3.11975 -3.13270 0.00693 0.00607 -3.13749 -0.00924 3.14078 3.12243 -0.01072 -0.00166 -3.13884 3.12916 -0.00802 3.14126 0.00314 0.00176 -3.13636 3.13958 -0.00545 -0.00644 3.13172 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00189 -0.00182 -0.00175 -0.00243 -0.00236 -0.00229 0.00014 0.00018 0.00069 0.00073 0.00001 0.00000 0.00010 0.00001 -0.00014 -0.00019 -0.00021 -0.00006 -0.00011 -0.00014 -0.00008 -0.00012 -0.00015 -0.00008 -0.00019 -0.00018 -0.00018 -0.00029 -0.00027 -0.00018 -0.00029 -0.00028 0.00018 0.00019 0.00014 0.00015 -0.00008 0.00005 -0.00004 0.00009 -0.00013 -0.00012 -0.00014 -0.00013 0.00009 0.00017 0.00011 0.00019 0.00007 0.00005 0.00006 0.00004 -0.00008 0.00000 -0.00021 -0.00013 -0.00001 0.00002 -0.00008 -0.00005 0.00004 0.00004 0.00005 0.00006 -0.00006 -0.00007 -0.00010 -0.00010 -0.00004 0.00000 -0.00003 0.00002 -0.00007 0.00007 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00008 0.00008 0.00007 -0.00003 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00003 0.00001 0.00000 0.00002 0.00001 0.00008 -0.00007 0.00003 0.00015 -0.00007 -0.00004 -0.00001 -0.00003 0.00005 -0.00009 0.00001 0.00008 -0.00002 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-0.00007 0.00071 0.00073 0.00091 0.00064 0.00066 0.00085 0.00084 0.00083 0.00079 0.00085 0.00084 0.00081 0.00003 0.00007 -0.00002 -0.00004 0.00000 -0.00009 -0.00287 -0.00273 -0.00264 -0.00315 -0.00302 -0.00292 0.00046 0.00045 0.00075 0.00074 0.00002 0.00000 -0.00003 -0.00003 0.00006 0.00000 -0.00003 0.00016 0.00010 0.00007 0.00010 0.00004 0.00001 0.00000 -0.00024 -0.00019 -0.00015 -0.00039 -0.00034 -0.00018 -0.00042 -0.00037 -0.00012 -0.00008 -0.00012 -0.00008 0.00012 0.00024 0.00011 0.00023 0.00006 0.00007 0.00001 0.00003 -0.00007 -0.00012 -0.00002 -0.00008 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 -0.00015 -0.00015 -0.00001 0.00000 0.00004 0.00006 -0.00006 -0.00003 -0.00003 0.00000 0.00007 0.00004 0.00005 0.00002 4.07521 2.80041 2.79110 2.79291 2.78155 2.61181 1.92679 2.62874 2.55269 2.92510 2.91121 2.08933 2.09848 2.11705 2.09148 2.10011 2.09161 2.75494 2.67321 2.73606 2.70153 2.71130 2.08583 2.11643 2.08712 2.08657 2.08792 2.11554 2.68478 2.06406 2.64444 2.07330 2.63269 2.06502 2.07350 2.69607 2.06609 1.97673 1.97011 1.95227 2.16755 2.03392 2.06844 2.02415 1.96417 1.92010 1.90681 1.89387 1.92618 1.84921 1.96072 1.95189 1.87741 1.90614 1.89912 1.86523 1.93288 1.92625 1.91133 1.92753 1.87718 1.88740 2.10648 2.13011 2.04659 2.05661 2.15884 2.06772 2.16156 2.03960 2.08202 1.93060 1.97201 1.91136 1.88402 1.87733 1.88558 1.91535 1.91185 1.98146 1.88294 1.88831 1.88117 2.09094 2.11442 2.07777 2.12404 2.11337 2.04572 2.09660 2.04182 2.14476 2.18641 2.01940 2.07735 2.07739 2.10239 2.10341 2.09314 2.07151 2.11853 -1.31354 0.83719 2.88010 2.72859 -1.40387 0.63904 0.99411 -1.12025 3.06027 -3.03884 1.12998 -0.97269 -0.98362 -3.04778 1.13174 3.04586 0.98170 -1.12197 2.93729 -1.20592 0.86994 -0.38178 1.75820 -2.44912 3.11514 -0.02986 0.15428 -2.99072 0.00276 3.14137 0.00862 -3.14116 -1.10035 3.00668 0.97652 1.01378 -1.16239 3.09064 3.03686 0.86070 -1.16946 -1.26118 2.88277 0.82678 2.89295 0.75372 -1.30227 0.87390 -1.26533 2.96186 -3.13321 0.01146 0.01164 -3.12688 -3.13996 0.01188 -0.00167 -3.13301 -0.01283 3.13181 3.12585 -0.01269 -3.13406 0.01867 0.01063 -3.11983 -3.13269 0.00691 0.00606 -3.13752 -0.00928 3.14075 3.12228 -0.01087 -0.00168 -3.13883 3.12920 -0.00796 3.14121 0.00311 0.00173 -3.13636 3.13964 -0.00541 -0.00639 3.13175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.006809 0.002102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.675016e-08 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 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 6 11 12 7 8 25 10 16 6 7 19 20 21 22 23 24 9 13 10 14 15 26 27 28 29 30 31 16 32 17 33 18 34 35 18 36 2.1566 1.4819 1.477 1.4779 1.472 1.3821 1.0196 1.3911 1.3508 1.5479 1.5405 1.1056 1.1105 1.1203 1.1068 1.1113 1.1069 1.4579 1.4146 1.4478 1.4296 1.4348 1.1038 1.12 1.1044 1.1042 1.1049 1.1195 1.4207 1.0923 1.3994 1.0971 1.3931 1.0928 1.0972 1.4267 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 11 7 7 8 10 6 6 6 7 7 19 2 2 2 5 5 21 3 3 3 5 5 23 3 3 9 8 8 10 4 4 9 2 2 2 26 26 27 2 2 2 29 29 30 8 8 16 9 9 17 10 10 18 4 4 13 14 14 18 1 1 15 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 11 12 12 8 25 25 16 7 19 20 19 20 20 5 21 22 21 22 22 5 23 24 23 24 24 9 13 13 10 14 14 9 15 15 26 27 28 27 28 28 29 30 31 30 31 31 16 32 32 17 33 33 18 34 34 13 35 35 18 36 36 15 17 17 113.2557 112.8818 111.8537 124.1777 116.5444 118.5196 115.9749 112.5441 110.0057 109.2599 108.5076 110.3567 105.9544 112.3379 111.8329 107.5674 109.2158 108.8231 106.862 110.7452 110.3553 109.5158 110.4395 107.5633 108.1383 120.7001 122.0372 117.2624 117.8339 123.6939 118.4719 123.849 116.8585 119.2923 110.6134 112.9856 109.5133 107.9483 107.5655 108.0354 109.7433 109.5404 113.528 107.886 108.194 107.78 119.8019 121.1457 119.0499 121.699 121.0855 117.2126 120.123 116.9853 122.8916 125.2721 115.7043 119.0219 119.0227 120.4615 120.5153 119.9267 118.686 121.387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 12 12 12 6 6 6 12 12 12 6 6 6 11 11 11 8 8 8 25 25 25 7 7 25 25 16 16 10 10 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 3 3 13 13 3 3 9 9 8 8 14 14 8 8 10 10 4 4 9 9 8 8 32 32 9 9 33 33 10 10 34 34 14 14 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 10 10 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 21 22 5 21 22 26 27 28 26 27 28 29 30 31 29 30 31 5 23 24 5 23 24 9 13 9 13 9 15 13 35 2 21 22 2 21 22 2 21 22 3 23 24 3 23 24 3 23 24 10 14 10 14 16 32 16 32 4 15 4 15 17 33 17 33 18 34 18 34 4 35 4 35 18 36 18 36 1 17 1 17 1 15 1 -75.3008 47.9255 164.9651 156.3002 -80.4736 36.566 56.9104 -64.233 175.2948 -174.1617 64.6948 -55.7773 -56.3588 -174.6289 64.8448 174.5169 56.2468 -64.2795 168.4585 -68.9376 49.9951 -21.6936 100.9103 -140.157 178.4584 -1.7366 8.7966 -171.3984 0.1571 179.9872 0.4959 -179.973 -63.0485 172.27 55.9521 58.0761 -66.6054 177.0767 173.9938 49.3123 -67.0056 -72.2604 165.1846 47.3817 165.7626 43.2076 -74.5952 50.0808 -72.4742 169.7229 -179.5123 0.6614 0.6736 -179.1527 -179.9132 0.6671 -0.1018 -179.5215 -0.7385 179.4354 179.0971 -0.7291 -179.5643 1.0766 0.6105 -178.7486 -179.4904 0.3968 0.3478 -179.765 -0.5295 179.9537 178.9023 -0.6145 -0.0954 -179.8421 179.2875 -0.4593 179.9811 0.18 0.1009 -179.7003 179.8844 -0.312 -0.369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 337.0743699999998 AuxInfo=1/0/N:11,12,5,17,14,13,7,16,6,15,18,9,8,10,1,3,4,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:36INNN2CCCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s3;s8;s4s9;s2;s2;s8;s9;s10;s4s13;s14;s1s15s17;s5;s5;s6;s6;s7;s7;s3;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.650098 0.000000 7.134016 3.519884 0.000000 5.390268 7.021182 4.197360 0.000000 9.376001 2.478292 2.432440 6.510756 0.000000 9.280870 1.457858 2.977874 6.995255 1.531788 0.000000 8.544536 3.021169 1.427398 5.091725 1.528382 2.575042 0.000000 6.267703 4.576062 1.415465 2.782340 3.785670 4.294885 2.495087 0.000000 4.866561 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5.864775 6.367395 4.379795 2.452982 2.789199 2.325057 7.486027 6.792008 1.420715 4.214932 3.625428 0.000000 3.104815 7.497493 4.355331 4.245409 6.489238 6.643827 5.825693 3.823599 2.470702 2.856332 8.886445 7.621111 4.921309 1.399372 2.458985 5.031688 0.000000 2.156552 8.378802 5.174164 3.689698 7.504365 7.691359 6.623623 4.299759 2.842900 2.450651 9.783787 8.443625 5.072674 2.435341 1.393139 4.774814 1.426690 0.000000 10.591805 2.765706 3.407917 7.417985 1.105624 2.188461 2.162624 4.647628 5.876248 7.126708 2.852144 4.209811 5.084712 6.171838 8.360414 6.502676 7.540983 8.524518 0.000000 9.292074 3.460269 2.670803 6.942336 1.110453 2.182437 2.190088 4.043690 4.957775 6.346270 4.077040 4.620880 4.928776 4.907585 7.402251 6.304425 6.197077 7.328704 1.769309 0.000000 10.305664 2.164712 4.054727 8.102589 2.189175 1.120286 3.523159 5.317565 6.180241 7.527437 2.681528 2.929790 6.111603 6.062800 8.541428 7.449703 7.267441 8.420024 2.567497 2.446161 0.000000 8.701059 2.100265 2.776735 6.495319 2.174030 1.106768 2.771442 3.846309 4.579722 5.877129 3.387668 2.524818 4.734646 4.521327 6.860712 5.969055 5.726809 6.787887 3.092536 2.548935 1.788655 0.000000 9.137672 3.975323 2.130674 5.401608 2.191793 3.516743 1.111313 2.911971 4.250950 5.290266 4.568611 5.214083 3.088264 4.927215 6.606630 4.444834 6.296750 7.013096 2.405934 2.621851 4.358428 3.836091 0.000000 9.125971 2.611912 2.116703 5.191663 2.151145 2.684271 1.106854 2.777907 4.174999 5.159506 3.470289 3.655297 2.810389 4.941595 6.513317 4.172665 6.317563 6.983041 2.564723 3.077456 3.751018 2.928061 1.796108 0.000000 7.017817 4.164077 1.019605 4.860590 2.565681 3.124591 2.132546 2.072532 2.642584 4.071909 5.331370 4.884261 3.350468 2.598343 5.055057 4.522207 3.953058 4.997141 3.592984 2.360717 3.843756 2.631607 2.762755 2.942733 0.000000 12.003101 2.132533 4.891680 8.465366 2.825447 2.718659 3.607144 5.942280 7.234752 8.360853 1.103764 3.406502 6.091372 7.660196 9.647202 7.423706 9.021915 9.922801 2.176351 3.727300 2.949582 3.764704 4.013666 3.289179 5.248634 0.000000 12.376012 2.174337 5.735102 9.373185 3.695036 2.818434 4.742118 6.825887 7.937889 9.117943 1.119965 2.794514 7.170513 8.145939 10.286577 8.468646 9.413719 10.405367 3.384236 4.420540 2.566858 3.718248 5.409638 4.441573 5.896108 1.798470 0.000000 12.359614 2.119218 5.662807 8.702458 4.076774 3.416501 4.573998 6.491141 7.721083 8.704663 1.104448 2.664618 6.488048 8.227053 9.968582 7.667895 9.528949 10.320001 3.754296 5.074343 3.728683 4.204707 5.169917 3.894527 6.117231 1.781547 1.800015 0.000000 9.317312 2.122735 4.181646 6.716201 3.960779 2.695009 4.112806 4.728397 5.422240 6.370051 3.399862 1.104162 5.176661 5.649472 7.343364 6.149989 6.710374 7.481132 4.605757 4.682326 3.319835 2.290639 5.185413 3.605842 4.413062 4.233875 3.815511 3.654282 0.000000 10.967328 2.120711 5.334086 7.787381 4.588664 3.413706 4.814543 5.899637 6.827712 7.689544 2.669126 1.104879 6.020509 7.248292 8.784005 6.997604 8.378742 9.077783 4.849035 5.512621 3.910305 3.558394 5.735277 4.053417 5.735497 3.659626 3.116894 2.407200 1.785860 0.000000 10.826985 2.181412 5.385060 8.439023 4.323507 2.825161 5.011796 6.210796 6.978354 8.048331 2.799160 1.119494 6.711161 7.046896 9.014767 7.804993 8.115926 9.035243 4.694230 4.983227 2.861046 2.881455 6.022386 4.606768 5.465169 3.826794 2.683636 3.110361 1.801208 1.797064 0.000000 8.269963 4.733550 2.723007 3.419472 4.155424 4.824192 2.645817 2.189147 3.461866 3.871933 5.610312 5.464718 1.092264 4.718494 5.305904 2.172208 5.927341 6.153911 4.580897 4.798544 5.913309 4.758816 2.621504 2.262873 3.728173 5.399798 6.641696 5.808750 5.123307 5.664832 6.511217 0.000000 5.238967 5.692236 2.680377 4.696958 4.461599 4.659664 4.060658 2.818199 2.206149 3.479914 7.004965 6.024677 4.211970 1.097137 3.927700 4.919722 2.136847 3.415781 5.524767 4.097006 5.223348 3.822897 4.640775 4.708869 1.988444 7.084616 7.469945 7.761213 5.281317 6.902048 6.475558 4.974222 0.000000 3.206836 9.032971 5.890735 2.573037 8.360048 8.635605 7.171395 4.649470 3.459210 2.162308 10.388238 9.098304 4.802304 3.923563 1.092757 3.917535 3.465705 2.188240 9.277362 8.407720 9.536516 7.836662 7.419021 7.298390 6.078160 10.493633 11.174418 10.739361 8.149412 9.514000 9.870541 5.857895 5.020149 0.000000 7.567055 6.903409 4.617339 2.077114 6.538371 7.059393 5.023452 3.440586 3.886415 3.308821 7.878467 7.307156 2.175993 5.311492 4.482784 1.097249 6.092041 5.727285 7.050947 7.076129 8.165414 6.762381 4.976567 4.662798 5.482781 7.784484 8.918670 7.928612 6.742271 7.364540 8.371227 2.483436 6.007436 4.568896 0.000000 3.163047 7.960899 5.018693 5.338336 6.911862 6.987487 6.458838 4.711970 3.460674 3.949615 9.335904 8.041894 5.906111 2.169069 3.445558 6.105245 1.093324 2.194281 7.976392 6.489026 7.466117 6.041386 6.966186 7.027410 4.431805 9.498173 9.753103 10.047230 7.146100 8.876092 8.404600 6.871083 2.455593 4.370723 7.173630 0.000000 0.6426729 0.0866445 0.0810860 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10296 NPrTT= 51457 LenC2= 9206 LenP2D= 29661. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 5.60D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -718.685761524246 -718.764964770015 -0.079203245769 -718.924175783222 -0.159211013207 -718.473002251854 0.451173531368 -718.912747482631 -0.439745230777 -718.972162435677 -0.059414953046 -718.972261666894 -0.000099231217 -718.972347316111 -0.000085649216 -718.972351438595 -0.000004122484 -718.972351905854 -0.000000467260 -718.972351925497 -0.000000019642 -718.972351931772 -0.000000006275 -718.972351932041 -0.000000000270 -718.972351932056 -0.000000000014 -718.972351932066 -0.000000000011 -718.972351932 15 7.085866345190e+02 -4.124053375292e+03 1.467387733046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=285086965. IVT= 162927 IEndB= 162927 NGot= 4160749568 MDV= 3880842611 LenX= 3880842611 LenY= 3880795081 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.69247152e+00 -6.63252563e-01 -8.53583382e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 53 7 7 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 1 -0.020244095 -0.011628287 0.001973087 -0.001590029 0.002442918 0.006851079 -0.040145445 0.000447557 0.011755797 -0.009024085 0.037351118 0.014269002 -0.001528819 -0.003750298 -0.008363501 -0.007349774 0.008881957 -0.003458478 0.016954167 0.003568154 -0.002811028 0.063517400 -0.007428337 -0.020963721 0.006591592 -0.018806570 -0.008322256 0.007875015 -0.003877878 -0.003524525 -0.001064931 0.009446975 0.010897752 -0.008045972 0.001580628 0.007667000 0.012752218 0.009789000 0.000334355 -0.007695828 -0.012329595 -0.001743427 -0.034993742 -0.014198995 0.005457479 -0.030701885 0.006240339 0.011343452 0.019927313 -0.017387444 -0.011265531 -0.003637387 0.024134284 0.008627433 0.004053181 0.003302213 0.001021727 -0.001470693 -0.002487514 -0.007744715 0.011060005 -0.007930283 -0.007905770 -0.005169913 -0.004186226 0.003595829 0.000488103 0.010281180 -0.005385843 0.000187181 0.001525775 0.007457048 0.000455943 -0.005827254 -0.001744851 -0.001465553 0.004264097 -0.005087021 0.011945568 -0.005734241 -0.007269576 0.000407108 -0.001397734 0.005783946 -0.005306501 -0.002706069 -0.001837235 0.002283704 0.002458828 0.004789732 0.010508188 -0.010383187 -0.003265982 0.005879414 -0.000241111 -0.001850630 0.006268223 -0.002006081 -0.001763628 -0.000714722 0.003878196 0.001389852 0.000602264 0.007703501 0.002132380 -0.001607211 -0.004989613 -0.001039232 0.063517400 0.012159497 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -718.994098368048 -718.994120450233 -0.000022082184 -718.994120351763 0.000000098469 -718.994120570786 -0.000000219022 -718.994120579750 -0.000000008964 -718.994120586975 -0.000000007225 -718.994120587183 -0.000000000208 -718.994120587215 -0.000000000032 -718.994120587214 0.000000000001 -718.994120587 9 7.073730097386e+02 -4.069220246157e+03 1.440718806702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=285086965. IVT= 162927 IEndB= 162927 NGot= 4160749568 MDV= 3880842611 LenX= 3880842611 LenY= 3880795081 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.03595 0.95800 0.78147 0.98951 1.06109 0.41524 0.73125 0.85453 0.01445 0.03198 0.03384 1.15938 0.83098 0.83132 0.72500 0.98374 1.12042 0.90757 0.15292 0.31288 0.07536 1.15907 0.83121 0.81314 0.73956 0.96749 1.04094 1.11572 0.13202 0.26334 0.35419 1.15978 0.83027 0.88738 0.76560 1.06668 0.92895 0.92294 0.16900 0.05353 0.26357 1.17429 0.81415 0.72304 0.64916 0.89551 0.87734 0.88703 0.19013 0.11895 0.14694 1.17436 0.81422 0.73207 0.61906 0.91280 0.87893 0.82848 0.17894 0.13482 0.05387 1.17430 0.81427 0.73116 0.63396 0.77945 0.89189 0.96666 0.04026 0.12376 0.18277 1.17440 0.81398 0.76878 0.28540 0.86408 0.90002 0.80522 -0.07663 -0.03043 0.12154 1.17427 0.81383 0.74580 0.47467 0.89690 0.88928 0.84167 -0.12335 -0.08289 0.10373 1.17440 0.81383 0.76480 0.40589 0.91436 0.85285 0.80657 -0.01016 0.11493 0.18869 1.17430 0.81435 0.73391 0.68750 0.80436 0.92467 0.94600 0.10159 0.20231 0.22774 1.17431 0.81434 0.73496 0.68203 0.94516 0.88452 0.84186 0.22913 0.17529 0.12897 1.17427 0.81413 0.74222 0.53298 0.92635 0.88157 0.84516 0.11754 0.10028 0.18622 1.17436 0.81403 0.75036 0.54035 0.91617 0.88756 0.81505 0.14728 0.07292 0.22040 1.17440 0.81396 0.75826 0.53858 0.92386 0.87828 0.81070 0.12897 0.02543 0.17971 1.17444 0.81409 0.76806 0.51081 0.87068 0.90355 0.80251 0.16501 0.16789 0.21016 1.17439 0.81407 0.75402 0.53531 0.88894 0.90990 0.81436 -0.06291 0.19639 0.19339 1.17455 0.81400 0.74706 0.67978 0.79121 0.88192 0.84554 0.08209 0.10929 0.22432 0.51363 0.26598 0.51188 0.28802 0.51173 0.29353 0.51526 0.27530 0.51400 0.26299 0.50751 0.24341 0.50055 0.20334 0.51544 0.26250 0.50831 0.30030 0.51294 0.25885 0.51336 0.25404 0.51291 0.26364 0.50907 0.30081 0.51531 0.24988 0.51872 0.28512 0.50909 0.21040 0.51733 0.24948 0.51411 0.23759 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 I N N 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 H 0.092690 -0.099581 -0.416662 -0.047700 -0.476565 -0.327544 -0.338479 0.373642 0.266074 -0.026148 -0.616723 -0.610564 -0.320707 -0.338482 -0.232146 -0.387186 -0.217862 -0.349759 0.220388 0.200110 0.194741 0.209441 0.223017 0.249080 0.296109 0.222061 0.191397 0.228218 0.232594 0.223455 0.190121 0.234810 0.196156 0.280516 0.233190 0.248299 0.00000 2.81793729e+00 -6.38743962e-01 -8.99003786e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1625 -1.6235 -2.2850 7.6914 -125.1298 -121.3494 -122.5591 2.1319 0.4154 1.7150 -2.1170 1.6634 0.4537 2.1319 0.4154 1.7150 316.6311 112.0001 13.4615 88.3703 23.9048 7.3712 92.5055 30.3809 -0.4426 -1.7738 -10130.3791 -1732.6026 -745.9492 -509.1922 -137.5898 -535.1749 -72.6988 -127.9087 -115.6179 -2044.4144 -1870.8022 -412.6154 -61.2139 -20.8671 -191.8633 0 -718.9941206 4.22E-9 1.421E-5 -1.5739517,1.2366621,0.3372897,1.5850028,0.3088566,1.2750968 C01 [X(C14H18I1N3)] 2.8179373 -0.638744 -0.8990038 @ 0.000003102 0.000007465 0.000009451 0.000008905 -0.000001748 -0.000003705 0.000023279 0.000021735 0.000001640 -0.000004712 -0.000020323 -0.000013996 -0.000002703 0.000004075 0.000003779 0.000000286 -0.000008517 0.000009229 -0.000033369 -0.000034578 0.000003686 -0.000000971 -0.000041777 0.000002513 0.000051604 -0.000015074 -0.000028936 -0.000040481 0.000045380 0.000038581 -0.000018543 -0.000002448 0.000012758 0.000006406 -0.000009553 0.000000879 -0.000006926 0.000031795 0.000011872 -0.000002225 0.000010719 0.000015116 0.000031912 0.000016588 0.000000743 0.000009495 0.000008493 -0.000002639 0.000004822 0.000007919 0.000009628 -0.000031807 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AuxInfo=1/0/N:11,12,5,17,14,13,7,16,6,15,18,9,8,10,1,3,4,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:36INNN2CCCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s3;s8;s4s9;s2;s2;s8;s9;s10;s4s13;s14;s1s15s17;s5;s5;s6;s6;s7;s7;s3;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000028212 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H18IN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 337.0743699999998 0 1 AuxInfo=1/0/N:11,12,5,17,14,13,7,16,6,15,18,9,8,10,1,3,4,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:36INNN2CCCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s3;s8;s4s9;s2;s2;s8;s9;s10;s4s13;s14;s1s15s17;s5;s5;s6;s6;s7;s7;s3;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26105.inp" -scrdir="/scratch/" chk=000028212-Freq.chk nprocshared=4 mem=7GB #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 000028212 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 36 127 14 14 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 1 126.9004000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 2 2 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 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 (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| 0.000161 0.000044 0.094986 0.028682 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.169266e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1202.1343046724 217 499 217 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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 0 337.0743699999998 AuxInfo=1/0/N:11,12,5,17,14,13,7,16,6,15,18,9,8,10,1,3,4,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:36INNN2CCCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s3;s8;s4s9;s2;s2;s8;s9;s10;s4s13;s14;s1s15s17;s5;s5;s6;s6;s7;s7;s3;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.386524 0.000000 7.290921 3.849969 0.000000 5.490259 7.239526 4.288574 0.000000 9.552046 2.517085 2.479193 6.652751 0.000000 9.663088 1.481924 3.128972 7.069552 1.547895 0.000000 8.752171 3.071622 1.471984 5.255753 1.540525 2.568591 0.000000 6.456295 4.787487 1.382081 2.906503 3.797024 4.326835 2.522415 0.000000 4.999274 5.880594 2.468396 2.505001 4.923557 5.291215 3.850761 1.457884 0.000000 4.454484 6.995559 3.762599 1.391096 6.232042 6.585517 5.010687 2.488513 1.447825 0.000000 11.816170 1.476993 5.005870 8.457098 3.153701 2.471037 3.923712 6.002043 7.201781 8.310854 0.000000 10.328612 1.477941 4.628553 7.501401 3.803895 2.466503 4.210272 5.350611 6.221875 7.226897 2.447639 0.000000 7.180890 5.134870 2.446503 2.461624 4.452490 5.033864 2.959660 1.414577 2.452710 2.781994 6.205468 5.712331 0.000000 4.423894 6.217314 2.956605 3.775152 5.130100 5.367304 4.426597 2.545897 1.429594 2.472529 7.574145 6.482059 3.793510 0.000000 3.096655 8.174662 4.953895 2.407735 7.408782 7.677697 6.301599 3.803414 2.487466 1.434776 9.544380 8.282091 4.216625 2.831389 0.000000 6.719653 6.390397 3.731696 1.350821 5.864775 6.367395 4.379794 2.452981 2.789198 2.325057 7.486028 6.792008 1.420714 4.214931 3.625427 0.000000 3.104815 7.497493 4.355330 4.245408 6.489238 6.643828 5.825693 3.823599 2.470702 2.856332 8.886445 7.621111 4.921310 1.399372 2.458985 5.031688 0.000000 2.156551 8.378802 5.174163 3.689698 7.504365 7.691359 6.623623 4.299759 2.842901 2.450651 9.783787 8.443625 5.072674 2.435341 1.393140 4.774814 1.426690 0.000000 10.591805 2.765707 3.407917 7.417984 1.105624 2.188461 2.162623 4.647629 5.876248 7.126708 2.852145 4.209812 5.084712 6.171838 8.360414 6.502676 7.540982 8.524518 0.000000 9.292074 3.460269 2.670803 6.942336 1.110453 2.182437 2.190089 4.043691 4.957776 6.346270 4.077040 4.620879 4.928777 4.907585 7.402252 6.304426 6.197078 7.328704 1.769308 0.000000 10.305664 2.164713 4.054727 8.102589 2.189176 1.120286 3.523160 5.317566 6.180241 7.527437 2.681528 2.929791 6.111604 6.062801 8.541428 7.449703 7.267442 8.420024 2.567497 2.446160 0.000000 8.701059 2.100266 2.776735 6.495318 2.174031 1.106769 2.771443 3.846310 4.579722 5.877129 3.387668 2.524818 4.734647 4.521327 6.860712 5.969055 5.726810 6.787887 3.092536 2.548936 1.788655 0.000000 9.137671 3.975323 2.130674 5.401608 2.191792 3.516743 1.111312 2.911971 4.250950 5.290265 4.568611 5.214083 3.088263 4.927215 6.606630 4.444834 6.296750 7.013096 2.405934 2.621851 4.358428 3.836091 0.000000 9.125970 2.611912 2.116704 5.191662 2.151145 2.684272 1.106853 2.777907 4.174999 5.159506 3.470290 3.655297 2.810389 4.941595 6.513317 4.172664 6.317563 6.983041 2.564724 3.077457 3.751019 2.928062 1.796108 0.000000 7.017817 4.164077 1.019604 4.860590 2.565682 3.124591 2.132546 2.072532 2.642584 4.071909 5.331370 4.884261 3.350468 2.598343 5.055058 4.522207 3.953058 4.997142 3.592984 2.360718 3.843756 2.631607 2.762755 2.942733 0.000000 12.003101 2.132533 4.891681 8.465366 2.825447 2.718659 3.607145 5.942281 7.234752 8.360854 1.103764 3.406502 6.091372 7.660196 9.647203 7.423706 9.021916 9.922801 2.176352 3.727300 2.949582 3.764704 4.013666 3.289180 5.248634 0.000000 12.376012 2.174337 5.735102 9.373184 3.695035 2.818433 4.742118 6.825887 7.937889 9.117943 1.119964 2.794514 7.170512 8.145939 10.286578 8.468646 9.413719 10.405367 3.384236 4.420539 2.566858 3.718248 5.409638 4.441573 5.896108 1.798469 0.000000 12.359614 2.119218 5.662808 8.702458 4.076773 3.416502 4.573998 6.491142 7.721083 8.704664 1.104449 2.664619 6.488048 8.227053 9.968582 7.667895 9.528950 10.320002 3.754296 5.074343 3.728683 4.204707 5.169917 3.894528 6.117231 1.781547 1.800015 0.000000 9.317312 2.122736 4.181647 6.716201 3.960779 2.695010 4.112807 4.728398 5.422240 6.370052 3.399863 1.104161 5.176662 5.649473 7.343364 6.149989 6.710375 7.481132 4.605758 4.682327 3.319836 2.290639 5.185413 3.605843 4.413062 4.233875 3.815511 3.654282 0.000000 10.967327 2.120710 5.334085 7.787380 4.588664 3.413706 4.814543 5.899637 6.827711 7.689544 2.669126 1.104879 6.020509 7.248292 8.784005 6.997603 8.378741 9.077783 4.849035 5.512620 3.910305 3.558393 5.735276 4.053417 5.735496 3.659625 3.116894 2.407200 1.785859 0.000000 10.826985 2.181412 5.385061 8.439022 4.323507 2.825161 5.011796 6.210796 6.978354 8.048331 2.799160 1.119494 6.711161 7.046897 9.014768 7.804993 8.115926 9.035243 4.694230 4.983226 2.861046 2.881455 6.022385 4.606768 5.465168 3.826793 2.683636 3.110361 1.801208 1.797064 0.000000 8.269962 4.733550 2.723008 3.419471 4.155424 4.824192 2.645817 2.189146 3.461866 3.871933 5.610313 5.464718 1.092264 4.718493 5.305904 2.172207 5.927341 6.153911 4.580897 4.798545 5.913309 4.758816 2.621504 2.262872 3.728173 5.399799 6.641696 5.808750 5.123308 5.664832 6.511216 0.000000 5.238966 5.692236 2.680376 4.696958 4.461600 4.659665 4.060659 2.818199 2.206149 3.479914 7.004966 6.024677 4.211970 1.097137 3.927700 4.919722 2.136847 3.415780 5.524767 4.097007 5.223348 3.822897 4.640775 4.708869 1.988445 7.084616 7.469945 7.761213 5.281318 6.902048 6.475559 4.974222 0.000000 3.206836 9.032971 5.890735 2.573037 8.360048 8.635605 7.171395 4.649469 3.459210 2.162307 10.388238 9.098303 4.802304 3.923563 1.092756 3.917535 3.465705 2.188240 9.277362 8.407720 9.536516 7.836662 7.419020 7.298389 6.078160 10.493632 11.174417 10.739361 8.149412 9.514000 9.870541 5.857894 5.020149 0.000000 7.567055 6.903409 4.617340 2.077114 6.538371 7.059394 5.023452 3.440586 3.886415 3.308821 7.878468 7.307156 2.175993 5.311492 4.482784 1.097249 6.092041 5.727286 7.050947 7.076129 8.165415 6.762382 4.976567 4.662797 5.482781 7.784484 8.918670 7.928612 6.742272 7.364539 8.371227 2.483436 6.007437 4.568896 0.000000 3.163047 7.960899 5.018692 5.338335 6.911863 6.987487 6.458838 4.711969 3.460674 3.949615 9.335903 8.041894 5.906110 2.169068 3.445558 6.105244 1.093323 2.194281 7.976391 6.489027 7.466117 6.041386 6.966186 7.027410 4.431805 9.498172 9.753103 10.047230 7.146100 8.876092 8.404600 6.871083 2.455592 4.370722 7.173629 0.000000 C14H18IN3 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 0 337.0743699999998 AuxInfo=1/0/N:11,12,5,17,14,13,7,16,6,15,18,9,8,10,1,3,4,2/E:(1,2)/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:36INNN2CCCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s3;s8;s4s9;s2;s2;s8;s9;s10;s4s13;s14;s1s15s17;s5;s5;s6;s6;s7;s7;s3;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6426729 0.0866445 0.0810860 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= 10296 NPrTT= 51457 LenC2= 9206 LenP2D= 29661. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 5.60D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -718.733635119880 -718.799608117823 -0.065972997943 -718.939831402516 -0.140223284693 -718.410113508381 0.529717894135 -718.923511691286 -0.513398182905 -718.993799544228 -0.070287852942 -718.994020055033 -0.000220510806 -718.994099996352 -0.000079941318 -718.994106973000 -0.000006976649 -718.994107280910 -0.000000307910 -718.994107303421 -0.000000022511 -718.994107312548 -0.000000009127 -718.994107312813 -0.000000000266 -718.994107312857 -0.000000000044 -718.994107312833 0.000000000024 -718.994107313 15 7.073729496972e+02 -4.069220000924e+03 1.440718639242e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=285086891. IVT= 162853 IEndB= 162853 NGot= 939524096 MDV= 659617213 LenX= 659617213 LenY= 659569683 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523515 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=284934854. 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.88D-15 1.00D-09 XBig12= 6.30D+02 1.18D+01. AX will form 111 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.88D-15 1.00D-09 XBig12= 1.46D+02 2.12D+00. 108 vectors produced by pass 2 Test12= 9.88D-15 1.00D-09 XBig12= 8.23D-01 2.19D-01. 108 vectors produced by pass 3 Test12= 9.88D-15 1.00D-09 XBig12= 5.67D-04 3.55D-03. 66 vectors produced by pass 4 Test12= 9.88D-15 1.00D-09 XBig12= 1.02D-07 4.55D-05. 8 vectors produced by pass 5 Test12= 9.88D-15 1.00D-09 XBig12= 9.37D-12 3.70D-07. 2 vectors produced by pass 6 Test12= 9.88D-15 1.00D-09 XBig12= 1.63D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 511 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.535 29.218 189.435 -19.016 23.117 120.988 518.280 55.630 394.337 -51.301 80.097 204.784 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2641.700S 2017-04-29T20:05:16.000+02:00 -14.03058 -13.99970 -13.98073 -9.96552 -9.95534 -9.94245 -9.94045 -9.93220 -9.92953 -9.92666 -9.92454 -9.92197 -9.91958 -9.91732 -9.91636 -9.91232 -9.90213 -0.87759 -0.85132 -0.84415 -0.78197 -0.73835 -0.70371 -0.69223 -0.67957 -0.64501 -0.64118 -0.62764 -0.58585 -0.58027 -0.55694 -0.54669 -0.52441 -0.49701 -0.47278 -0.45906 -0.44057 -0.43715 -0.42676 -0.41420 -0.41027 -0.40222 -0.39646 -0.39479 -0.37884 -0.37231 -0.36536 -0.35613 -0.35160 -0.34747 -0.33405 -0.32949 -0.32287 -0.31850 -0.31305 -0.30925 -0.30260 -0.29264 -0.25460 -0.23233 -0.23211 -0.21100 -0.19572 -0.18326 -0.17078 -0.07505 -0.06430 -0.04983 -0.01196 0.03478 0.03794 0.04564 0.05462 0.05674 0.06513 0.07795 0.08796 0.09097 0.09724 0.10615 0.11204 0.11884 0.12703 0.12974 0.13130 0.14196 0.15616 0.15640 0.15885 0.16232 0.16904 0.17555 0.17707 0.18149 0.18554 0.18659 0.19657 0.20728 0.21051 0.22405 0.23065 0.23526 0.23860 0.24640 0.25602 0.25851 0.26445 0.26810 0.28482 0.29684 0.30067 0.30655 0.30978 0.32184 0.32970 0.33321 0.33755 0.34171 0.34556 0.34935 0.35223 0.35539 0.35755 0.36864 0.37177 0.37946 0.38944 0.39425 0.39687 0.40035 0.40979 0.41519 0.42083 0.43182 0.44112 0.45423 0.45688 0.46314 0.46976 0.47683 0.49771 0.51468 0.54115 0.55012 0.55949 0.56911 0.60980 0.62185 0.63182 0.64151 0.64728 0.65895 0.67370 0.68084 0.68568 0.72574 0.75478 0.76925 0.77022 0.78119 0.82310 0.85051 0.86093 0.89729 0.91166 0.91897 0.92695 0.93533 0.94799 0.95349 0.96362 0.97381 0.99411 1.00714 1.00992 1.02113 1.04259 1.05350 1.06659 1.09230 1.11079 1.11941 1.12471 1.12774 1.14659 1.15260 1.16481 1.19062 1.22887 1.24980 1.26455 1.30526 1.32141 1.36389 1.41006 1.43084 1.45900 1.50208 1.53241 12.96496 22.26980 22.47755 22.48694 22.53517 22.54606 22.57413 22.58658 22.60793 22.61612 22.65088 22.67591 22.69837 22.72465 22.77820 31.50725 31.53093 31.56666 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 I N N 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 H 0.092644 -0.099584 -0.416486 -0.047780 -0.476604 -0.327601 -0.338525 0.373392 0.266091 -0.026016 -0.616784 -0.610422 -0.320641 -0.338446 -0.232194 -0.387175 -0.217907 -0.349712 0.220421 0.200123 0.194768 0.209443 0.223008 0.249106 0.296083 0.222057 0.191367 0.228231 0.232574 0.223431 0.190121 0.234823 0.196130 0.280538 0.233203 0.248324 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 I N N N C C C C C C C C C C C C C C 0.092644 -0.099584 -0.120403 -0.047780 -0.056060 0.076611 0.133589 0.373392 0.266091 -0.026016 0.024870 0.035704 -0.085819 -0.142316 0.048344 -0.153972 0.030417 -0.349712 0.00000 2.62481184e+00 -1.29668725e+00 -7.64984633e-01 3.13534552e+02 2.92183977e+01 1.89435334e+02 -1.90161626e+01 2.31169479e+01 1.20987557e+02 -10.2036 -4.6355 0.0002 0.0003 0.0004 3.6627 16.5458 17.5059 30.9200 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6533 17.3436 30.9024 49.6607 72.8457 96.7356 118.5082 149.9095 170.3483 196.9149 205.5238 223.5031 231.2707 235.0940 272.1838 303.4913 334.8800 354.1809 373.8196 404.0492 412.9756 430.3799 472.6057 500.5712 503.3276 528.7469 553.8398 612.0315 629.9204 643.2268 731.8086 748.8014 760.9420 810.5782 818.4577 824.2690 837.2482 858.1280 888.3290 906.6218 937.8279 949.6592 952.0460 999.6396 1033.6799 1035.8672 1057.1048 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