Gaussian 09 GINC-KIMIK2125 CBGUSER 000036924 EM64L-G09RevD.01 4-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 208.17389999999995 0 1 AuxInfo=1/0/N:17,16,5,6,3,7,15,13,12,14,4,10,8,11,9,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:35N2NCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s1s4s7;s2s4;s9;s1s10;s10;s11;s12;s13s14;s2;s14;s3;s3;s5;s5;s6;s6;s7;s7;s12;s2;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8544.inp" -scrdir="/scratch/" chk=000036924.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 000036924 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 9 10 10 11 12 12 13 13 14 14 15 16 16 16 17 17 17 8 11 9 16 27 4 5 18 19 8 9 6 20 21 7 22 23 8 24 25 10 11 12 13 14 26 15 28 15 17 29 30 31 32 33 34 35 1.3578 1.3454 1.4199 1.4251 1.0139 1.5038 1.5283 1.0962 1.0958 1.3927 1.3949 1.5241 1.0958 1.0975 1.5272 1.0957 1.0974 1.506 1.0971 1.0962 1.4003 1.4071 1.4056 1.3923 1.3918 1.0868 1.397 1.0886 1.3891 1.4907 1.0868 1.0953 1.0934 1.0954 1.0954 1.0953 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 9 9 16 4 4 4 5 5 18 3 3 8 3 3 3 6 6 20 5 5 5 7 7 22 6 6 6 8 8 24 1 1 4 2 2 4 9 9 11 1 1 10 10 10 14 11 11 15 12 12 15 13 13 14 2 2 2 30 30 31 14 14 14 33 33 34 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 11 16 27 27 5 18 19 18 19 19 8 9 9 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 4 7 7 4 10 10 11 12 12 10 13 13 14 26 26 15 28 28 15 17 17 14 29 29 30 31 32 31 32 32 33 34 35 34 35 35 119.1653 122.5695 116.4529 116.8772 113.1609 108.6717 110.9956 107.563 107.1885 109.1449 122.4007 120.1763 117.3519 110.5371 109.7137 109.8384 110.2605 109.4218 107.0018 110.2634 110.1924 109.596 109.6491 109.974 107.1123 113.2362 109.3729 109.2594 107.8132 109.6281 107.3567 123.0048 115.8265 121.1139 119.1617 120.1802 120.6565 117.9838 121.6578 120.3584 121.8232 120.0817 118.0951 120.4035 121.8513 117.7436 121.6281 119.7764 118.5954 119.5401 120.2869 120.173 119.9747 119.1704 120.8549 112.4799 111.7816 109.3508 109.5019 106.9505 106.4861 110.8255 111.5102 110.0855 107.0307 108.8765 108.4093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 11 11 8 8 16 16 27 27 9 9 9 27 27 27 5 5 18 18 19 19 4 4 4 18 18 18 19 19 19 3 3 9 9 3 3 8 8 3 3 3 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 24 24 25 25 2 2 4 4 9 9 12 12 9 9 11 11 1 1 10 10 10 10 26 26 11 11 28 28 12 12 17 17 12 12 12 15 15 15 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 8 8 11 11 9 9 9 9 16 16 16 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 4 7 10 13 4 10 4 10 30 31 32 30 31 32 8 9 8 9 8 9 6 20 21 6 20 21 6 20 21 1 7 1 7 2 10 2 10 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 1 4 1 4 1 4 11 12 11 12 1 13 1 13 14 26 14 26 15 28 15 28 15 17 15 17 14 29 14 29 13 29 13 29 33 34 35 33 34 35 1.053 178.3861 -0.2117 179.7457 59.4665 -120.0788 -144.0416 36.413 24.9734 -98.6977 143.6416 -131.4255 104.9034 -12.7574 -17.5405 165.6063 101.8662 -74.987 -138.1016 45.0452 45.7774 167.5837 -75.0629 -74.2646 47.5417 164.8951 168.4784 -69.7153 47.6381 -178.4354 4.3686 -1.4981 -178.6941 -1.4091 178.134 -178.4179 1.1252 -61.8682 176.9541 59.3266 176.6482 55.4705 -62.157 59.2197 -61.9581 -179.5856 48.1142 -72.1421 170.6109 169.6153 49.359 -67.888 -72.855 166.8887 49.6417 162.7646 -19.8477 -76.0954 101.2923 40.473 -142.1393 179.1711 -0.7676 -0.3673 179.694 -0.1142 179.9276 179.8253 -0.1329 -179.949 0.5322 0.1138 -179.405 -179.8923 0.0942 0.0667 -179.9468 -0.024 -179.9924 179.5141 -0.4543 0.021 -179.8982 -179.9656 0.1152 -0.0429 179.8749 179.9255 -0.1566 39.8334 158.959 -80.6739 -140.1348 -21.0092 99.3579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8808 LenP2D= 29212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.62D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00282 0.00506 0.00698 0.00934 0.01398 0.01597 0.01611 0.01718 0.01828 0.02008 0.02069 0.02116 0.02133 0.02158 0.02174 0.02188 0.02241 0.02307 0.02538 0.02859 0.03229 0.04062 0.04424 0.04988 0.05293 0.05741 0.06085 0.07153 0.07204 0.07275 0.07357 0.07827 0.07859 0.07920 0.09483 0.09529 0.09723 0.11495 0.12149 0.14892 0.15016 0.15687 0.15990 0.16000 0.16010 0.16026 0.16107 0.16262 0.16325 0.18536 0.19405 0.22438 0.22596 0.23508 0.24191 0.24593 0.24826 0.24901 0.25009 0.25151 0.28485 0.28745 0.29268 0.31162 0.31555 0.33521 0.33690 0.33962 0.33973 0.34008 0.34089 0.34111 0.34153 0.34163 0.34173 0.34196 0.34199 0.34320 0.34472 0.34879 0.35002 0.35205 0.35411 0.36454 0.39109 0.40997 0.42014 0.42262 0.43612 0.44567 0.45341 0.45832 0.46518 0.46877 0.49634 0.52709 0.53857 0.55106 RFO step: Lambda=-3.07078772D-08. 1 2 3 0.00090088 0.00000106 0.00000000 0.00000106 0.00000030 0.00000030 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 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.55841 2.61457 2.65732 2.78599 1.92603 2.88679 2.91902 2.09683 2.09384 2.72137 2.68293 2.91327 2.09130 2.09478 2.91267 2.09040 2.09539 2.88339 2.09539 2.08911 2.74918 2.72889 2.71031 2.70720 2.64864 2.07548 2.63359 2.06847 2.71280 2.86941 2.07325 2.09322 2.08683 2.08646 2.08602 2.09124 2.09164 2.05862 2.18201 2.00215 1.99572 1.97847 1.92901 1.89328 1.88498 1.92061 1.85352 2.10189 2.11362 2.06447 1.91862 1.90915 1.92067 1.94011 1.90529 1.86944 1.90807 1.93834 1.90692 1.91780 1.92521 1.86729 1.98992 1.91289 1.95042 1.87763 1.88133 1.84465 2.16532 1.99642 2.12080 2.13759 2.06916 2.07601 2.05088 2.16485 2.06741 2.14843 2.05857 2.07604 2.13099 2.10299 2.04895 2.11194 2.04276 2.12847 2.06922 2.12200 2.09191 2.10989 2.09534 2.07786 1.94635 1.97503 1.89338 1.88711 1.88159 1.87700 1.94996 1.94260 1.94122 1.88086 1.87968 1.86582 0.01560 3.11892 0.04456 -3.11529 0.79630 -2.37664 -2.84719 0.26306 0.63437 -1.49780 2.70400 -2.00693 2.14408 0.06269 -0.22959 2.82464 1.88937 -1.33958 -2.36835 0.68588 0.84668 2.98155 -1.25236 -1.29680 0.83807 2.88734 2.97023 -1.17809 0.87118 2.99012 -0.11059 -0.06654 3.11594 0.11059 -2.99954 -3.11653 0.05653 -1.13530 3.02884 0.97310 3.03147 0.91243 -1.14332 0.97304 -1.14601 3.08143 0.79368 -1.31188 2.93244 2.92511 0.81955 -1.21932 -1.30354 2.87408 0.83522 2.99509 -0.18370 -1.16295 1.94145 0.81895 -2.35983 -3.11382 0.03808 -0.00245 -3.13373 -0.05075 3.10927 3.08114 -0.04203 -3.11194 0.05446 0.04005 -3.07674 -3.10867 0.02863 0.01544 -3.13044 -0.01009 -3.14043 3.10743 -0.02291 0.01522 -3.14137 -3.12186 0.00473 -0.01813 3.13832 3.11241 -0.01433 0.01491 2.11846 -2.08617 -3.11528 -1.01174 1.06682 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00005 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00006 0.00006 0.00016 0.00013 0.00013 0.00012 0.00000 0.00026 0.00013 0.00007 0.00025 -0.00007 0.00011 0.00002 0.00007 0.00007 0.00004 0.00009 0.00010 0.00001 0.00006 0.00007 -0.00017 -0.00012 -0.00012 -0.00022 -0.00017 -0.00017 -0.00022 -0.00017 -0.00018 0.00006 0.00017 0.00005 0.00017 0.00001 0.00013 -0.00018 -0.00006 -0.00035 -0.00023 0.00027 0.00019 0.00015 0.00008 -0.00027 -0.00016 -0.00014 -0.00003 -0.00002 -0.00016 0.00005 -0.00009 0.00008 0.00008 -0.00003 -0.00002 -0.00012 -0.00015 0.00003 0.00000 0.00005 0.00008 0.00005 0.00008 -0.00060 -0.00060 -0.00061 -0.00059 -0.00060 -0.00061 0.00002 -0.00005 -0.00007 0.00008 -0.00001 0.00005 0.00003 -0.00005 0.00001 -0.00006 0.00005 -0.00004 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00011 -0.00006 -0.00006 0.00006 0.00001 0.00004 0.00000 -0.00009 0.00001 0.00000 -0.00007 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00004 0.00009 -0.00007 -0.00005 0.00014 -0.00001 -0.00004 -0.00006 0.00002 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-0.00032 -0.00031 -0.00049 -0.00048 0.00032 0.00023 0.00031 0.00022 -0.00027 -0.00046 -0.00026 -0.00045 -0.00011 -0.00014 -0.00003 -0.00006 0.00009 0.00013 0.00029 0.00032 -0.00014 -0.00008 -0.00011 -0.00004 0.00011 0.00005 0.00007 0.00001 -0.00123 -0.00131 -0.00129 -0.00120 -0.00127 -0.00125 2.55843 2.61452 2.65725 2.78607 1.92602 2.88684 2.91905 2.09679 2.09385 2.72131 2.68299 2.91323 2.09130 2.09478 2.91270 2.09040 2.09539 2.88338 2.09536 2.08912 2.74918 2.72900 2.71026 2.70714 2.64870 2.07548 2.63363 2.06847 2.71271 2.86942 2.07325 2.09315 2.08685 2.08647 2.08602 2.09126 2.09162 2.05862 2.18198 2.00224 1.99566 1.97842 1.92915 1.89327 1.88494 1.92055 1.85354 2.10188 2.11362 2.06447 1.91862 1.90912 1.92066 1.94010 1.90533 1.86946 1.90810 1.93832 1.90693 1.91778 1.92520 1.86729 1.98992 1.91293 1.95037 1.87762 1.88132 1.84468 2.16534 1.99637 2.12084 2.13750 2.06923 2.07603 2.05083 2.16492 2.06740 2.14845 2.05859 2.07601 2.13102 2.10315 2.04876 2.11198 2.04283 2.12837 2.06921 2.12193 2.09199 2.10989 2.09524 2.07796 1.94619 1.97503 1.89338 1.88722 1.88158 1.87708 1.94995 1.94258 1.94125 1.88082 1.87971 1.86583 0.01529 3.11880 0.04464 -3.11512 0.79574 -2.37738 -2.84778 0.26229 0.63191 -1.50029 2.70142 -2.00941 2.14159 0.06011 -0.22953 2.82449 1.88944 -1.33972 -2.36818 0.68584 0.84676 2.98160 -1.25233 -1.29684 0.83800 2.88726 2.97022 -1.17813 0.87113 2.99003 -0.11088 -0.06642 3.11586 0.11092 -2.99904 -3.11642 0.05681 -1.13530 3.02886 0.97312 3.03152 0.91249 -1.14325 0.97305 -1.14599 3.08146 0.79344 -1.31215 2.93215 2.92486 0.81927 -1.21962 -1.30380 2.87379 0.83491 2.99528 -0.18331 -1.16270 1.94189 0.81922 -2.35937 -3.11414 0.03777 -0.00293 -3.13421 -0.05043 3.10950 3.08145 -0.04181 -3.11221 0.05400 0.03979 -3.07719 -3.10878 0.02848 0.01542 -3.13050 -0.01000 -3.14030 3.10771 -0.02259 0.01508 -3.14145 -3.12197 0.00468 -0.01801 3.13837 3.11249 -0.01432 0.01368 2.11715 -2.08746 -3.11648 -1.01301 1.06557 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.005995 0.000901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.570493e-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 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 9 10 10 11 12 12 13 13 14 14 15 16 16 16 17 17 17 8 11 9 16 27 4 5 18 19 8 9 6 20 21 7 22 23 8 24 25 10 11 12 13 14 26 15 28 15 17 29 30 31 32 33 34 35 1.3539 1.3836 1.4062 1.4743 1.0192 1.5276 1.5447 1.1096 1.108 1.4401 1.4197 1.5416 1.1067 1.1085 1.5413 1.1062 1.1088 1.5258 1.1088 1.1055 1.4548 1.4441 1.4342 1.4326 1.4016 1.0983 1.3936 1.0946 1.4356 1.5184 1.0971 1.1077 1.1043 1.1041 1.1039 1.1066 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 8 9 9 16 4 4 4 5 5 18 3 3 8 3 3 3 6 6 20 5 5 5 7 7 22 6 6 6 8 8 24 1 1 4 2 2 4 9 9 11 1 1 10 10 10 14 11 11 15 12 12 15 13 13 14 2 2 2 30 30 31 14 14 14 33 33 34 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 11 16 27 27 5 18 19 18 19 19 8 9 9 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 4 7 7 4 10 10 11 12 12 10 13 13 14 26 26 15 28 28 15 17 17 14 29 29 30 31 32 31 32 32 33 34 35 34 35 35 117.9502 125.0201 114.7148 114.3465 113.358 110.5241 108.4771 108.0013 110.0428 106.1988 120.4293 121.1017 118.2856 109.9288 109.3865 110.0465 111.16 109.1651 107.1113 109.3241 111.0587 109.2583 109.8817 110.3064 106.988 114.0138 109.6004 111.751 107.5801 107.7922 105.6908 124.0636 114.3863 121.513 122.4752 118.5543 118.9468 117.5067 124.0366 118.4542 123.0962 117.9474 118.9484 122.0967 120.4926 117.3962 121.0054 117.0415 121.9526 118.5576 121.5817 119.8575 120.888 120.0541 119.0524 111.5178 113.1607 108.4829 108.1237 107.8074 107.5444 111.7247 111.3026 111.2237 107.7652 107.6975 106.9035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 11 11 8 8 16 16 27 27 9 9 9 27 27 27 5 5 18 18 19 19 4 4 4 18 18 18 19 19 19 3 3 9 9 3 3 8 8 3 3 3 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 24 24 25 25 2 2 4 4 9 9 12 12 9 9 11 11 1 1 10 10 10 10 26 26 11 11 28 28 12 12 17 17 12 12 12 15 15 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 11 11 9 9 9 9 16 16 16 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 4 7 10 13 4 10 4 10 30 31 32 30 31 32 8 9 8 9 8 9 6 20 21 6 20 21 6 20 21 1 7 1 7 2 10 2 10 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 1 4 1 4 1 4 11 12 11 12 1 13 1 13 14 26 14 26 15 28 15 28 15 17 15 17 14 29 14 29 13 29 13 29 33 34 35 33 34 0.8937 178.7008 2.5531 -178.4928 45.6248 -136.1712 -163.1317 15.0723 36.3468 -85.8175 154.9277 -114.9887 122.847 3.5921 -13.1546 161.8402 108.2527 -76.7524 -135.6967 39.2981 48.5113 170.83 -71.755 -74.3011 48.0176 165.4326 170.1814 -67.4998 49.9151 171.321 -6.3361 -3.8125 178.5303 6.3366 -171.8607 -178.5641 3.2386 -65.0476 173.5399 55.7544 173.6907 52.2782 -65.5073 55.751 -65.6614 176.5531 45.4745 -75.1655 168.0164 167.5965 46.9565 -69.8617 -74.6871 164.6729 47.8548 171.6058 -10.5251 -66.6322 111.2369 46.9225 -135.2084 -178.4087 2.1817 -0.1401 -179.5497 -2.9075 178.1483 176.5361 -2.4082 -178.3009 3.1205 2.2946 -176.284 -178.1139 1.6401 0.8848 -179.3612 -0.5781 -179.9331 178.0424 -1.3127 0.8722 -179.9874 -178.8696 0.2708 -1.0385 179.8126 178.328 -0.8209 0.8545 121.3786 -119.5287 -178.4924 -57.9682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17389999999995 AuxInfo=1/0/N:17,16,5,6,3,7,15,13,12,14,4,10,8,11,9,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:35N2NCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s1s4s7;s2s4;s9;s1s10;s10;s11;s12;s13s14;s2;s14;s3;s3;s5;s5;s6;s6;s7;s7;s12;s2;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.195031 0.000000 3.798896 2.843548 0.000000 2.417277 2.427410 1.503828 0.000000 4.235628 4.334442 1.528279 2.530815 0.000000 3.745558 5.107788 2.508507 2.870881 1.524057 0.000000 2.427583 4.952061 2.978396 2.524944 2.503468 1.527209 0.000000 1.357760 3.683633 2.538833 1.392715 2.887123 2.532821 1.505999 0.000000 2.775192 1.419933 2.513207 1.394925 3.819046 4.255545 3.781267 2.381316 0.000000 2.405565 2.444618 3.805093 2.428695 4.948792 5.099817 4.253305 2.749103 1.400289 0.000000 1.345424 3.714578 4.275476 2.772143 5.075806 4.849768 3.678053 2.331127 2.406228 1.407132 0.000000 3.680000 2.852033 4.962857 3.723005 6.227828 6.477225 5.657605 4.154253 2.449974 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1.434237 2.473047 0.000000 2.413385 4.936225 5.757374 4.241276 6.439968 6.175729 4.831268 3.645714 3.789789 2.477956 1.432586 2.821322 0.000000 4.250340 4.331101 6.352786 4.956203 7.461837 7.581587 6.526474 5.064843 3.832037 2.481490 2.868611 1.401602 2.461125 0.000000 3.697681 5.160027 6.607809 5.108551 7.484610 7.371656 6.112282 4.804794 4.303732 2.850335 2.459959 2.439060 1.393636 1.435553 0.000000 5.281928 1.474281 3.073402 3.155481 4.593100 5.392320 5.600225 4.534206 2.555437 3.742331 4.954442 4.191520 6.182133 5.577347 6.437250 0.000000 5.767518 5.300126 7.661112 6.339698 8.855357 9.049385 8.035473 6.560304 5.100456 3.879170 4.386676 2.549366 3.842314 1.518425 2.556719 6.441321 0.000000 4.469831 3.144028 1.109596 2.180230 2.162547 2.865189 3.594761 3.229773 3.000230 4.362952 4.907566 5.495228 6.331042 6.778813 7.122839 2.747139 8.024964 0.000000 4.501020 2.711790 1.108015 2.152721 2.187897 3.486976 3.937085 3.363991 2.725501 4.099243 4.768599 5.151805 6.163255 6.448590 6.865778 2.832913 7.650387 1.773376 0.000000 5.301316 5.080163 2.178442 3.505133 1.106666 2.198417 3.488956 3.965272 4.720090 5.958049 6.135430 7.245647 7.519689 8.430140 8.531596 4.926073 9.782780 2.411296 2.567837 0.000000 4.251384 4.786645 2.188314 2.922206 1.108508 2.174275 2.707905 3.080832 4.136069 5.125797 5.105325 6.444107 6.393449 7.489817 7.446279 5.154910 8.883730 3.076858 2.466212 1.781962 0.000000 4.592840 6.293746 3.497564 3.989083 2.196777 1.106190 2.181511 3.507208 5.408097 6.224724 5.824686 7.652474 7.005283 8.567580 8.262058 6.433729 10.053524 3.815858 4.351065 2.509208 2.564181 0.000000 4.133363 5.242715 2.723493 3.138782 2.175721 1.108832 2.188927 2.957368 4.451914 5.359429 5.177211 6.725511 6.446445 7.727105 7.587919 5.176158 9.157558 2.622444 3.780055 2.566437 3.088516 1.780423 0.000000 2.731097 5.636791 3.612633 3.224111 2.881391 2.179865 1.108832 2.140016 4.429929 4.769622 4.017581 6.165715 4.996903 6.833403 6.308670 6.322083 8.342583 4.383077 4.347160 3.836624 2.636335 2.435493 3.090162 0.000000 2.593178 5.765191 3.927815 3.360780 3.485734 2.204699 1.105510 2.140363 4.512609 4.762221 3.931845 6.138274 4.860525 6.759705 6.191149 6.266732 8.265284 4.320653 4.921398 4.361587 3.775166 2.610892 2.481677 1.764851 0.000000 4.676775 2.635778 5.302689 4.222299 6.672203 7.117717 6.451661 4.931897 2.818372 2.204972 3.476462 1.098295 3.918627 2.141821 3.423910 3.745882 2.721011 5.566871 5.180473 7.469647 6.830399 8.188123 7.162496 6.914338 6.906752 0.000000 4.781776 1.019209 3.948817 3.338610 5.418372 6.177199 5.888624 4.500107 2.052952 2.567995 3.992447 2.513286 4.954048 3.861896 4.904372 2.109786 4.611721 4.159132 3.588087 6.042663 5.632974 7.241854 6.227050 6.391086 6.561254 1.919164 0.000000 2.590670 5.881961 6.309194 4.831514 6.770803 6.310657 4.846553 3.939950 4.639085 3.453060 2.162464 3.915500 1.094589 3.465769 2.180584 7.089590 4.735455 6.915083 6.811127 7.869425 6.673648 7.014710 6.630663 4.887297 4.703951 5.012842 5.982294 0.000000 4.574834 6.233465 7.681321 6.175294 8.503977 8.322142 6.993961 5.771630 5.400723 3.947410 3.453918 3.428942 2.162723 2.189548 1.097118 7.504332 2.747708 8.203464 7.946176 9.566108 8.427993 9.167068 8.549519 7.124048 6.983777 4.319644 5.921601 2.522458 0.000000 5.152385 2.144395 3.187971 3.183640 4.636663 5.155486 5.388456 4.406620 2.774753 3.868292 4.927349 4.408518 6.147690 5.727265 6.479539 1.107683 6.644581 2.587115 3.314716 4.972087 5.373516 6.204779 4.733247 6.253761 5.895969 4.088320 2.833018 6.994139 7.531632 0.000000 5.671162 2.161861 2.693183 3.297622 4.082350 5.094103 5.562434 4.717551 3.092059 4.452437 5.552119 5.069193 6.868986 6.469713 7.250397 1.104301 7.393929 2.319420 2.252786 4.212468 4.649854 6.050267 4.931045 6.229052 6.334868 4.684426 2.887741 7.713192 8.335951 1.790935 0.000000 6.200232 2.103480 4.147932 4.199952 5.655435 6.493528 6.686052 5.562073 3.395711 4.370916 5.701267 4.484529 6.809056 5.818522 6.859740 1.104107 6.443090 3.798630 3.779165 5.925071 6.178822 7.528685 6.252491 7.392517 7.334151 3.788610 2.248460 7.785181 7.881350 1.787189 1.781464 0.000000 6.285147 4.994143 7.631479 6.442595 8.938961 9.273327 8.408121 6.893095 5.093373 4.099283 4.915046 2.666443 4.641947 2.182886 3.483212 6.012010 1.103872 7.916269 7.511989 9.789154 9.014993 10.317452 9.333200 8.776964 8.722110 2.370998 4.175999 5.620716 3.822281 6.291281 6.981973 5.841454 0.000000 6.223423 6.044587 8.342163 6.976742 9.527784 9.583877 8.531661 7.096613 5.788562 4.531035 4.882637 3.288930 4.177715 2.179721 2.862758 7.079085 1.106638 8.624828 8.433421 10.464934 9.628370 10.584136 9.607871 8.898359 8.631737 3.498262 5.416802 4.950375 2.783798 7.136811 8.086881 7.068219 1.785675 0.000000 6.259844 5.991186 8.277738 6.961337 9.398895 9.638228 8.560978 7.117069 5.765147 4.522996 4.901323 3.277777 4.206129 2.178890 2.882851 7.225149 1.106848 8.748636 8.198736 10.348283 9.306164 10.602089 9.851032 8.738813 8.827418 3.491740 5.267064 4.990132 2.812286 7.529240 8.112563 7.231744 1.785075 1.778217 0.000000 0.8622402 0.3189288 0.2385507 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8780 LenP2D= 28945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.83D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -690.639060099205 -690.745647478082 -0.106587378878 -690.929766427886 -0.184118949804 -690.925807287886 0.003959140000 -690.950601433293 -0.024794145407 -690.953627425324 -0.003025992030 -690.953753634001 -0.000126208677 -690.953776931155 -0.000023297155 -690.953778319386 -0.000001388231 -690.953805047649 -0.000026728263 -690.953805466121 -0.000000418472 -690.953805415687 0.000000050435 -690.953805712102 -0.000000296415 -690.953805718319 -0.000000006218 -690.953805718514 -0.000000000195 -690.953805718600 -0.000000000086 -690.953805718588 0.000000000012 -690.953805718632 -0.000000000045 -690.953805719 18 6.886138081438e+02 -3.974168759815e+03 1.410480565397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886761. IVT= 148812 IEndB= 148812 NGot= 4160749568 MDV= 3933297576 LenX= 3933297576 LenY= 3933254699 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.26345907e-02 1.46234783e+00 2.73477352e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031463617 -0.022041081 0.003048692 0.013048582 -0.022912631 -0.016945234 -0.009199143 -0.005603534 -0.005814971 -0.003228653 0.021855009 0.004983943 -0.002949752 -0.001456512 0.000536986 -0.003117850 -0.000977980 -0.001807960 -0.003375849 -0.002161575 0.004431961 0.006962266 -0.032308222 0.003125894 -0.018190521 0.034736581 -0.005432495 0.012920440 0.017353393 -0.006440938 0.000091357 0.000436530 -0.001821417 0.012856203 -0.000069549 0.000227832 0.029843261 -0.022534696 0.002030103 0.004179376 0.023398057 -0.000452032 -0.012802688 -0.028948317 0.001779590 -0.007258020 0.018291627 0.007768205 0.007614146 0.003482549 0.003061160 -0.000920630 0.007258495 0.004536962 0.006073214 0.008246238 -0.000388793 -0.005640311 0.004634183 0.000255423 -0.000456383 -0.002251070 -0.006824162 -0.005866459 -0.004158587 0.000061711 -0.000137451 0.001862623 0.007109561 -0.000922227 -0.005056025 -0.005965239 0.004344702 -0.005754978 0.000819736 -0.001505269 0.006188716 0.001355151 0.004904815 0.000465987 -0.000070559 -0.004832450 -0.004043865 0.000257013 0.005802967 -0.002372034 0.000622836 -0.001743477 -0.003127605 0.005506068 -0.010922151 0.004220265 0.003124571 0.004213448 0.006356896 0.002474339 0.001518991 0.006862133 0.000627645 0.004922691 -0.003291833 0.000392175 0.005236441 0.003420813 -0.006173757 0.034736581 0.010284429 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.974690721802 -690.974708964372 -0.000018242571 -690.974708783666 0.000000180707 -690.974708994433 -0.000000210767 -690.974708999393 -0.000000004961 -690.974709000329 -0.000000000935 -690.974709000416 -0.000000000087 -690.974709000404 0.000000000012 -690.974709000 8 6.873640151674e+02 -3.930467383046e+03 1.389363309133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886761. IVT= 148812 IEndB= 148812 NGot= 4160749568 MDV= 3933297576 LenX= 3933297576 LenY= 3933254699 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|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 1.15973 0.83028 0.87983 0.78352 0.92102 1.14506 0.86751 -0.14618 0.28611 0.28796 1.15909 0.83127 0.81058 0.74956 1.02873 0.94153 1.14207 0.24356 0.11430 0.40093 1.17425 0.81416 0.72069 0.65836 0.86264 0.89992 0.91463 0.09250 0.17944 0.19195 1.17431 0.81382 0.74314 0.43717 0.89483 0.90075 0.80824 -0.11556 -0.05980 0.24171 1.17429 0.81423 0.72053 0.64453 0.88569 0.87541 0.89661 0.16392 0.08588 0.16924 1.17429 0.81427 0.72211 0.62794 0.88819 0.87588 0.89530 0.15469 0.08790 0.16775 1.17426 0.81415 0.72450 0.63476 0.85695 0.89562 0.92630 0.05680 0.16498 0.21785 1.17444 0.81382 0.76336 0.44337 0.89465 0.90260 0.74668 -0.03471 0.15956 0.23520 1.17439 0.81381 0.75848 0.37687 0.95038 0.82800 0.78608 -0.09501 -0.02322 0.20940 1.17429 0.81378 0.74773 0.44891 0.90832 0.91405 0.80204 -0.14715 -0.19140 0.22968 1.17436 0.81380 0.76368 0.40322 0.89581 0.90750 0.78297 0.04174 0.13107 0.21364 1.17434 0.81394 0.74405 0.57315 0.91455 0.92148 0.78900 0.15336 0.20937 0.27849 1.17440 0.81398 0.75529 0.54419 0.91764 0.94634 0.74534 0.01446 0.18358 0.23592 1.17441 0.81399 0.75532 0.40357 0.90447 0.91044 0.75823 -0.12029 -0.23302 0.20533 1.17439 0.81404 0.75031 0.56890 0.93670 0.91187 0.76465 0.15081 0.03123 0.25518 1.17427 0.81441 0.73343 0.70125 0.91562 0.87300 0.89150 0.18205 0.16213 0.18345 1.17420 0.81431 0.72320 0.73306 0.88642 0.91992 0.92400 0.17160 0.24153 0.23146 0.51455 0.27448 0.51274 0.25361 0.51512 0.28115 0.51333 0.28023 0.51525 0.27495 0.51377 0.28566 0.51026 0.26293 0.51059 0.24846 0.51972 0.28748 0.50187 0.20530 0.51301 0.22732 0.51585 0.25248 0.51094 0.25587 0.51504 0.24414 0.51292 0.27167 0.51203 0.26852 0.50797 0.26210 0.50773 0.26217 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.014839 -0.421620 -0.508540 0.161401 -0.430334 -0.408325 -0.466159 -0.098969 0.220808 0.299754 -0.127787 -0.571731 -0.331130 0.427557 -0.358063 -0.631104 -0.819686 0.210972 0.233648 0.203734 0.206440 0.209794 0.200566 0.226811 0.240947 0.192800 0.292830 0.259672 0.231665 0.233188 0.240813 0.215407 0.219455 0.229927 0.230099 0.00000 5.65161303e-02 1.57856504e+00 1.65254989e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1436 4.0123 0.4200 4.0368 -87.1545 -93.9749 -104.6645 0.2519 -1.1371 2.3157 8.1101 1.2897 -9.3998 0.2519 -1.1371 2.3157 37.6365 21.3216 -2.5685 13.0906 -12.0177 -3.7680 -4.4286 -5.8421 4.2453 -3.2854 -4214.9530 -1529.8768 -201.1538 -17.1472 30.7391 -3.7654 -10.0635 34.0826 -29.6125 -960.7634 -792.6088 -316.8835 -6.3954 2.8619 5.4720 0 -690.974709 8.972E-9 1.459E-5 6.0296657,0.9588764,-6.9885422,0.1872967,-0.8454168,1.721686 C01 [X(C15H18N2)] 0.0565161 1.578565 0.165255 @ 0.000008808 0.000001962 0.000010596 -0.000000979 -0.000021392 0.000051653 -0.000011421 -0.000011471 -0.000008907 0.000009346 0.000009009 0.000005377 0.000008247 -0.000018653 0.000007526 0.000000183 0.000022371 0.000006538 -0.000000171 0.000000206 0.000001535 -0.000000978 -0.000011684 -0.000003671 0.000006621 0.000015532 0.000011410 0.000026307 0.000059746 -0.000003336 -0.000034952 -0.000050578 0.000007552 0.000000973 -0.000023509 -0.000003098 0.000013414 0.000000562 0.000003459 0.000008423 0.000012813 -0.000002141 -0.000008229 -0.000000403 -0.000004030 0.000018639 -0.000008899 -0.000042891 -0.000006122 -0.000000839 -0.000000926 -0.000003876 0.000006000 -0.000002310 -0.000000067 0.000005025 -0.000000863 -0.000005905 0.000002396 0.000003393 0.000001235 -0.000003086 -0.000001004 -0.000002095 -0.000005677 0.000000816 -0.000003217 0.000000831 0.000006712 0.000006821 -0.000007497 0.000010241 0.000001188 -0.000000289 0.000014725 -0.000006011 0.000006467 -0.000008226 -0.000023632 0.000013839 -0.000044714 -0.000000567 -0.000002815 0.000011003 0.000001852 -0.000004564 0.000007853 -0.000010803 -0.000005923 -0.000014329 -0.000011882 0.000015873 -0.000018043 0.000013139 -0.000000806 0.000009352 0.000000925 0.000006057 -0.000013565 0.000001258 0.000004998 0.000003710 0.000003527 -0.000005602 -0.000001399 208.17389999999995 AuxInfo=1/0/N:17,16,5,6,3,7,15,13,12,14,4,10,8,11,9,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:35N2NCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s1s4s7;s2s4;s9;s1s10;s10;s11;s12;s13s14;s2;s14;s3;s3;s5;s5;s6;s6;s7;s7;s12;s2;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000036924 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17389999999995 0 1 AuxInfo=1/0/N:17,16,5,6,3,7,15,13,12,14,4,10,8,11,9,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:35N2NCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s1s4s7;s2s4;s9;s1s10;s10;s11;s12;s13s14;s2;s14;s3;s3;s5;s5;s6;s6;s7;s7;s12;s2;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15500.inp" -scrdir="/scratch/" chk=000036924-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 000036924 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000190 0.000035 0.028162 0.010246 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.113052e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1162.7653450942 206 480 206 61 61 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 35 35 35 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 0 208.17389999999995 AuxInfo=1/0/N:17,16,5,6,3,7,15,13,12,14,4,10,8,11,9,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:35N2NCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s1s4s7;s2s4;s9;s1s10;s10;s11;s12;s13s14;s2;s14;s3;s3;s5;s5;s6;s6;s7;s7;s12;s2;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.280950 0.000000 3.840190 2.969578 0.000000 2.467960 2.477290 1.527623 0.000000 4.212534 4.471062 1.544681 2.567253 0.000000 3.780589 5.225562 2.527062 2.921349 1.541634 0.000000 2.422165 5.063469 3.014843 2.588246 2.514934 1.541320 0.000000 1.353853 3.766539 2.576019 1.440085 2.890862 2.572537 1.525823 0.000000 2.875130 1.406192 2.567095 1.419748 3.875761 4.335239 3.870017 2.455042 0.000000 2.486275 2.459574 3.887654 2.476181 5.002372 5.197855 4.331382 2.807200 1.454801 0.000000 1.383573 3.759619 4.328085 2.809164 5.073345 4.915230 3.708126 2.345869 2.478369 1.444065 0.000000 3.763321 2.930457 5.113764 3.818459 6.341078 6.614994 5.758947 4.237410 2.551321 1.434237 2.473047 0.000000 2.413385 4.936225 5.757374 4.241276 6.439968 6.175729 4.831268 3.645714 3.789788 2.477955 1.432586 2.821322 0.000000 4.250340 4.331101 6.352786 4.956202 7.461837 7.581587 6.526474 5.064843 3.832036 2.481489 2.868610 1.401602 2.461125 0.000000 3.697681 5.160028 6.607809 5.108552 7.484611 7.371657 6.112282 4.804795 4.303732 2.850336 2.459960 2.439061 1.393636 1.435553 0.000000 5.281929 1.474281 3.073401 3.155482 4.593100 5.392319 5.600224 4.534205 2.555437 3.742332 4.954442 4.191521 6.182133 5.577347 6.437251 0.000000 5.767518 5.300125 7.661111 6.339697 8.855357 9.049385 8.035473 6.560303 5.100455 3.879169 4.386676 2.549366 3.842314 1.518425 2.556719 6.441321 0.000000 4.469831 3.144027 1.109595 2.180230 2.162547 2.865189 3.594761 3.229772 3.000230 4.362951 4.907566 5.495228 6.331042 6.778812 7.122840 2.747139 8.024963 0.000000 4.501021 2.711790 1.108015 2.152721 2.187898 3.486976 3.937085 3.363992 2.725502 4.099244 4.768600 5.151806 6.163256 6.448590 6.865779 2.832913 7.650387 1.773376 0.000000 5.301316 5.080162 2.178442 3.505132 1.106666 2.198417 3.488956 3.965272 4.720090 5.958049 6.135430 7.245647 7.519689 8.430140 8.531596 4.926072 9.782779 2.411296 2.567836 0.000000 4.251384 4.786645 2.188314 2.922206 1.108508 2.174275 2.707905 3.080832 4.136069 5.125797 5.105326 6.444107 6.393449 7.489817 7.446280 5.154910 8.883730 3.076858 2.466212 1.781962 0.000000 4.592840 6.293745 3.497565 3.989083 2.196777 1.106190 2.181510 3.507208 5.408098 6.224724 5.824686 7.652475 7.005283 8.567580 8.262058 6.433729 10.053523 3.815858 4.351065 2.509208 2.564181 0.000000 4.133363 5.242715 2.723494 3.138782 2.175721 1.108831 2.188926 2.957368 4.451914 5.359429 5.177211 6.725511 6.446444 7.727105 7.587919 5.176158 9.157558 2.622444 3.780055 2.566437 3.088516 1.780423 0.000000 2.731097 5.636791 3.612634 3.224111 2.881391 2.179866 1.108831 2.140016 4.429930 4.769622 4.017582 6.165716 4.996903 6.833403 6.308671 6.322083 8.342583 4.383077 4.347161 3.836625 2.636335 2.435492 3.090162 0.000000 2.593178 5.765191 3.927816 3.360780 3.485734 2.204699 1.105511 2.140363 4.512609 4.762221 3.931845 6.138275 4.860526 6.759705 6.191150 6.266732 8.265284 4.320653 4.921399 4.361587 3.775167 2.610892 2.481677 1.764851 0.000000 4.676775 2.635778 5.302688 4.222298 6.672203 7.117717 6.451661 4.931896 2.818371 2.204972 3.476461 1.098295 3.918627 2.141821 3.423911 3.745882 2.721011 5.566870 5.180473 7.469647 6.830399 8.188123 7.162496 6.914338 6.906752 0.000000 4.781777 1.019210 3.948817 3.338610 5.418373 6.177200 5.888624 4.500107 2.052952 2.567996 3.992448 2.513286 4.954048 3.861896 4.904373 2.109787 4.611721 4.159132 3.588088 6.042663 5.632974 7.241855 6.227050 6.391086 6.561255 1.919164 0.000000 2.590670 5.881961 6.309194 4.831514 6.770802 6.310657 4.846553 3.939950 4.639084 3.453059 2.162463 3.915500 1.094589 3.465768 2.180584 7.089590 4.735455 6.915082 6.811127 7.869425 6.673648 7.014710 6.630662 4.887297 4.703951 5.012841 5.982294 0.000000 4.574834 6.233465 7.681321 6.175294 8.503978 8.322143 6.993961 5.771630 5.400723 3.947410 3.453918 3.428942 2.162723 2.189548 1.097117 7.504333 2.747708 8.203464 7.946176 9.566108 8.427993 9.167068 8.549519 7.124048 6.983777 4.319644 5.921602 2.522458 0.000000 5.152386 2.144395 3.187971 3.183641 4.636664 5.155486 5.388456 4.406620 2.774753 3.868292 4.927349 4.408518 6.147690 5.727264 6.479539 1.107682 6.644580 2.587116 3.314716 4.972087 5.373516 6.204779 4.733248 6.253761 5.895969 4.088319 2.833018 6.994139 7.531632 0.000000 5.671162 2.161860 2.693183 3.297622 4.082350 5.094103 5.562434 4.717550 3.092058 4.452437 5.552119 5.069193 6.868985 6.469713 7.250396 1.104300 7.393928 2.319420 2.252786 4.212468 4.649854 6.050267 4.931045 6.229052 6.334868 4.684425 2.887740 7.713191 8.335950 1.790935 0.000000 6.200232 2.103480 4.147931 4.199952 5.655436 6.493528 6.686052 5.562073 3.395711 4.370916 5.701267 4.484529 6.809055 5.818522 6.859741 1.104107 6.443089 3.798630 3.779165 5.925071 6.178822 7.528685 6.252492 7.392517 7.334152 3.788609 2.248460 7.785180 7.881350 1.787189 1.781464 0.000000 6.285148 4.994143 7.631479 6.442595 8.938961 9.273327 8.408121 6.893095 5.093373 4.099283 4.915046 2.666442 4.641946 2.182886 3.483211 6.012010 1.103871 7.916269 7.511989 9.789153 9.014993 10.317452 9.333200 8.776964 8.722110 2.370999 4.175999 5.620716 3.822280 6.291281 6.981973 5.841454 0.000000 6.223423 6.044587 8.342162 6.976742 9.527784 9.583877 8.531660 7.096612 5.788561 4.531034 4.882637 3.288930 4.177714 2.179721 2.862757 7.079085 1.106638 8.624828 8.433421 10.464934 9.628370 10.584136 9.607870 8.898359 8.631736 3.498263 5.416802 4.950374 2.783797 7.136811 8.086881 7.068219 1.785674 0.000000 6.259844 5.991187 8.277738 6.961337 9.398895 9.638228 8.560978 7.117069 5.765147 4.522996 4.901323 3.277777 4.206129 2.178891 2.882852 7.225149 1.106849 8.748636 8.198736 10.348283 9.306164 10.602089 9.851032 8.738814 8.827419 3.491740 5.267064 4.990132 2.812286 7.529240 8.112563 7.231743 1.785075 1.778217 0.000000 C15H18N2 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 0 208.17389999999995 AuxInfo=1/0/N:17,16,5,6,3,7,15,13,12,14,4,10,8,11,9,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:35N2NCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s1s4s7;s2s4;s9;s1s10;s10;s11;s12;s13s14;s2;s14;s3;s3;s5;s5;s6;s6;s7;s7;s12;s2;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8622403 0.3189288 0.2385507 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= 9591 NPrTT= 48616 LenC2= 8780 LenP2D= 28945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.83D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -690.686208191700 -690.774108550001 -0.087900358301 -690.933619109722 -0.159510559721 -690.574216507269 0.359402602453 -690.929878932138 -0.355662424869 -690.974426031036 -0.044547098898 -690.974553341688 -0.000127310652 -690.974606445338 -0.000053103650 -690.974609119181 -0.000002673843 -690.974732271886 -0.000123152705 -690.974732520764 -0.000000248878 -690.974732718517 -0.000000197754 -690.974733011526 -0.000000293008 -690.974733032756 -0.000000021230 -690.974733034615 -0.000000001859 -690.974733034868 -0.000000000252 -690.974733034876 -0.000000000008 -690.974733034883 -0.000000000007 -690.974733035 18 6.873638514614e+02 -3.930467109888e+03 1.389363180298e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748233. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.85D-15 1.00D-09 XBig12= 5.73D+02 1.58D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.85D-15 1.00D-09 XBig12= 1.77D+02 2.26D+00. 105 vectors produced by pass 2 Test12= 8.85D-15 1.00D-09 XBig12= 4.74D-01 6.69D-02. 105 vectors produced by pass 3 Test12= 8.85D-15 1.00D-09 XBig12= 1.68D-04 1.10D-03. 57 vectors produced by pass 4 Test12= 8.85D-15 1.00D-09 XBig12= 1.33D-08 1.20D-05. 7 vectors produced by pass 5 Test12= 8.85D-15 1.00D-09 XBig12= 1.47D-12 7.99D-08. 2 vectors produced by pass 6 Test12= 8.85D-15 1.00D-09 XBig12= 1.26D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 486 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.086 -3.823 191.893 -1.568 -2.464 96.560 469.910 -5.990 406.511 -6.408 -13.297 161.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2496.800S Thu May 4 19:13:38 2017 -14.01488 -13.96717 -9.94725 -9.93214 -9.92612 -9.92321 -9.91205 -9.90965 -9.90294 -9.90215 -9.89760 -9.89560 -9.89299 -9.89158 -9.88903 -9.88638 -9.88304 -0.85959 -0.83845 -0.76702 -0.74068 -0.70980 -0.68709 -0.67153 -0.65147 -0.63417 -0.61179 -0.57681 -0.55107 -0.53916 -0.52446 -0.50346 -0.47630 -0.45025 -0.44282 -0.42300 -0.40502 -0.39923 -0.39440 -0.38562 -0.38052 -0.37521 -0.37194 -0.36844 -0.35525 -0.34929 -0.34354 -0.33765 -0.32995 -0.31976 -0.31234 -0.29897 -0.28767 -0.27462 -0.27286 -0.27072 -0.26307 -0.21365 -0.20284 -0.18347 -0.16981 -0.06217 -0.03208 -0.00154 0.04684 0.04944 0.07943 0.09417 0.09872 0.10484 0.10979 0.12041 0.12847 0.13440 0.14028 0.14736 0.15062 0.15508 0.15619 0.15946 0.16712 0.16976 0.17814 0.17867 0.18918 0.19170 0.19787 0.20199 0.20657 0.21557 0.22429 0.23348 0.24089 0.24776 0.25255 0.25483 0.26199 0.26382 0.26934 0.27447 0.28652 0.29042 0.29464 0.30035 0.31528 0.32173 0.32962 0.33567 0.33892 0.35012 0.35817 0.36481 0.37663 0.37956 0.38397 0.38717 0.39117 0.39782 0.39910 0.41027 0.41486 0.41800 0.43262 0.43290 0.44178 0.45213 0.46115 0.46807 0.48231 0.49525 0.51042 0.51728 0.52499 0.53641 0.55594 0.56563 0.57318 0.58003 0.58869 0.59509 0.62441 0.63059 0.65371 0.66678 0.69983 0.71142 0.73024 0.74112 0.74976 0.80771 0.81581 0.83247 0.86009 0.87520 0.89255 0.90851 0.93420 0.95048 0.96395 0.97779 0.98784 0.99657 1.01296 1.03755 1.05631 1.06031 1.06811 1.07406 1.09127 1.09879 1.11898 1.13031 1.13716 1.14901 1.16072 1.17771 1.18959 1.22253 1.22442 1.24265 1.25665 1.29100 1.31864 1.34409 1.43815 1.44477 1.46142 1.49647 1.54208 22.31817 22.49540 22.53676 22.56192 22.58314 22.61735 22.62688 22.64395 22.65280 22.68447 22.70243 22.72258 22.73525 22.79796 22.81597 31.52399 31.60611 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.014794 -0.421618 -0.508562 0.161431 -0.430436 -0.408353 -0.465991 -0.099065 0.220750 0.299788 -0.127800 -0.571801 -0.331135 0.427560 -0.358059 -0.631122 -0.819694 0.211015 0.233668 0.203762 0.206484 0.209792 0.200581 0.226773 0.240915 0.192828 0.292839 0.259669 0.231663 0.233199 0.240819 0.215407 0.219458 0.229933 0.230099 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 N N C C C C C C C C C C C C C C C -0.014794 -0.128779 -0.063880 0.161431 -0.020189 0.002019 0.001697 -0.099065 0.220750 0.299788 -0.127800 -0.378974 -0.071467 0.427560 -0.126396 0.058303 -0.140204 0.00000 5.55320174e-02 1.58440848e+00 9.52015569e-02 2.66086202e+02 -3.82252649e+00 1.91893207e+02 -1.56817292e+00 -2.46436263e+00 9.65601362e+01 -4.6809 -0.0006 -0.0005 -0.0004 4.0509 10.3654 50.4209 76.9974 88.5214 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.3993 76.9692 88.5192 93.6609 108.8570 125.8134 160.8354 193.7935 207.9622 229.9519 274.0111 307.8811 331.4136 341.5681 366.2566 375.3600 429.6471 443.9652 475.1769 494.4059 505.6120 539.7248 553.9571 587.3007 616.4328 648.1829 683.5133 696.7757 762.1089 785.2310 822.8878 832.6951 834.1936 869.4901 878.6770 896.8775 912.0870 947.5494 979.8994 982.0048 998.8555 1019.2398 1045.8638 1079.8163 1095.3168 1113.7367 1124.2750 1130.4691 1138.7787 1155.9530 1161.2651 1166.4870 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