Gaussian 09 GINC-KIMIK2063 CBGUSER 000203362 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 196.16319999999996 2 1 AuxInfo=1/0/N:15,16,11,13,12,14,3,4,7,9,8,10,5,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:34NNCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s2;s1;s2;s7;s8;s9;s10;s11s13;s12s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12662.inp" -scrdir="/scratch/" chk=000203362.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000203362 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 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 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 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 (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 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 5 7 9 6 8 10 4 5 17 18 6 19 20 21 22 23 24 11 25 12 26 13 27 14 28 15 29 16 30 15 31 16 32 33 34 1.4984 1.3798 1.3798 1.4984 1.3798 1.3798 1.5362 1.5375 1.112 1.112 1.5375 1.112 1.112 1.1196 1.1196 1.1196 1.1196 1.3957 1.1033 1.3957 1.1033 1.3957 1.1033 1.3957 1.1033 1.401 1.1028 1.401 1.1028 1.401 1.1028 1.401 1.1028 1.1024 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 8 4 4 4 5 5 17 3 3 3 6 6 19 1 1 1 3 3 21 2 2 2 4 4 23 1 1 11 2 2 12 1 1 13 2 2 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 9 9 8 10 10 5 17 18 17 18 18 6 19 20 19 20 20 3 21 22 21 22 22 4 23 24 23 24 24 11 25 25 12 26 26 13 27 27 14 28 28 15 29 29 16 30 30 15 31 31 16 32 32 13 33 33 14 34 34 119.8584 119.8592 120.2822 119.8584 119.8592 120.2821 110.58 110.1269 110.1248 110.2023 110.2014 105.4904 110.58 110.127 110.1248 110.2024 110.2014 105.4903 111.2333 109.2631 109.2615 110.8635 110.8634 105.1658 111.2333 109.2631 109.2616 110.8635 110.8633 105.1658 120.2665 118.7095 121.0214 120.2666 118.7094 121.0214 120.2665 118.7097 121.0212 120.2665 118.7097 121.0211 120.1356 119.4449 120.4187 120.1356 119.445 120.4186 120.1356 119.4448 120.4187 120.1356 119.4448 120.4188 118.9124 120.5437 120.5436 118.9124 120.5436 120.5437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 9 9 9 5 5 9 9 5 5 7 7 8 8 8 10 10 10 6 6 10 10 6 6 8 8 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 1 1 25 25 2 2 26 26 1 1 27 27 2 2 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 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 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 6 6 8 8 8 8 10 10 10 10 4 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 3 21 22 3 21 22 11 25 11 25 13 27 13 27 4 23 24 4 23 24 12 26 12 26 14 28 14 28 6 19 20 6 19 20 6 19 20 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 24 15 29 15 29 16 30 16 30 15 31 15 31 16 32 16 32 13 33 13 33 14 34 14 34 11 33 11 33 12 34 12 34 90.0733 -147.2072 -32.6449 -90.1212 32.5983 147.1606 179.4596 0.0452 -0.3451 -179.7595 -179.4594 -0.0445 0.3453 179.7602 90.0743 -147.2062 -32.6439 -90.1201 32.5993 147.1617 179.4595 0.0453 -0.3452 -179.7594 -179.4593 -0.0445 0.3454 179.7602 -179.9954 -57.9579 57.9698 -57.958 64.0796 -179.9928 57.9697 -179.9927 -64.0651 179.9884 58.1951 -58.2204 57.9952 -63.7981 179.7864 -58.0218 -179.815 63.7694 179.9883 58.195 -58.2205 57.995 -63.7983 179.7862 -58.0219 -179.8151 63.7694 0.0838 -179.5838 179.4845 -0.1832 0.0839 -179.5839 179.4844 -0.1834 -0.0843 179.5835 -179.4855 0.1823 -0.0844 179.5833 -179.4855 0.1823 0.1729 -179.6345 179.8373 0.0299 0.1728 -179.6345 179.8374 0.03 -0.1727 179.6347 -179.8371 -0.0297 -0.1726 179.6348 -179.8371 -0.0297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7482 LenP2D= 24282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.29D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.00270 0.00287 0.00390 0.00390 0.01347 0.01358 0.01937 0.01977 0.02046 0.02046 0.02061 0.02075 0.02076 0.02086 0.02090 0.02090 0.02097 0.02102 0.02113 0.02113 0.02116 0.02117 0.03635 0.03635 0.04034 0.04034 0.04231 0.04815 0.05017 0.05203 0.07994 0.08003 0.09350 0.09417 0.11959 0.11959 0.12758 0.12758 0.15598 0.15998 0.15998 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16068 0.21550 0.21877 0.21954 0.21963 0.22000 0.22000 0.22000 0.22784 0.23437 0.23502 0.24996 0.24996 0.28739 0.28759 0.29791 0.31322 0.31607 0.31607 0.31608 0.32042 0.32391 0.32392 0.32392 0.32454 0.32544 0.33315 0.33315 0.33315 0.33372 0.33372 0.33372 0.33383 0.33415 0.33421 0.33921 0.42091 0.42091 0.42466 0.43208 0.45664 0.45664 0.46336 0.46789 0.47865 0.47988 0.48809 0.48809 RFO step: Lambda=-8.52885511D-06. 1 2 3 0.00215774 0.00000484 0.00000000 0.00000266 0.00000157 0.00000157 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.84427 2.60451 2.60451 2.84427 2.60451 2.60451 2.92945 2.92584 2.09302 2.09302 2.92584 2.09302 2.09302 2.08556 2.08557 2.08556 2.08557 2.64905 2.06381 2.64905 2.06381 2.64906 2.06381 2.64906 2.06381 2.67603 2.06423 2.67603 2.06423 2.67602 2.06423 2.67602 2.06423 2.06646 2.06646 2.08897 2.08899 2.10509 2.08897 2.08899 2.10509 1.93495 1.91907 1.91906 1.91172 1.91173 1.86603 1.93495 1.91907 1.91906 1.91172 1.91173 1.86603 1.95945 1.87820 1.87820 1.93469 1.93470 1.87521 1.95945 1.87820 1.87820 1.93469 1.93470 1.87521 2.10586 2.04026 2.13694 2.10586 2.04026 2.13695 2.10586 2.04027 2.13694 2.10586 2.04027 2.13694 2.08534 2.07917 2.11863 2.08534 2.07917 2.11863 2.08534 2.07917 2.11863 2.08534 2.07917 2.11863 2.07887 2.10214 2.10215 2.07887 2.10214 2.10215 1.56180 -2.58785 -0.57176 -1.56233 0.57121 2.58730 -3.12674 0.03100 -0.00278 -3.12822 3.12674 -0.03098 0.00278 3.12824 1.56183 -2.58781 -0.57172 -1.56229 0.57125 2.58734 -3.12674 0.03100 -0.00278 -3.12822 3.12674 -0.03098 0.00278 3.12824 3.14157 -1.02506 1.02501 -1.02506 1.09149 3.14156 1.02501 3.14156 -1.09155 3.14156 1.04042 -1.04048 1.02068 -1.08046 3.12183 -1.02076 -3.12190 1.08039 3.14156 1.04042 -1.04047 1.02069 -1.08045 3.12183 -1.02075 -3.12189 1.08039 0.00110 -3.13099 3.12563 -0.00646 0.00110 -3.13099 3.12563 -0.00646 -0.00110 3.13099 -3.12565 0.00644 -0.00110 3.13099 -3.12565 0.00644 0.00055 -3.13324 3.13241 -0.00138 0.00055 -3.13324 3.13241 -0.00138 -0.00055 3.13324 -3.13242 0.00137 -0.00055 3.13324 -3.13242 0.00137 0.00082 0.00007 0.00007 0.00082 0.00007 0.00007 0.00071 0.00055 -0.00017 -0.00017 0.00055 -0.00017 -0.00017 0.00005 0.00005 0.00005 0.00005 -0.00010 0.00020 -0.00010 0.00020 -0.00010 0.00020 -0.00010 0.00020 -0.00040 0.00016 -0.00040 0.00016 -0.00040 0.00016 -0.00040 0.00016 0.00018 0.00018 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00010 0.00001 0.00001 0.00002 0.00002 0.00005 -0.00010 0.00001 0.00001 0.00002 0.00002 0.00005 -0.00001 -0.00002 -0.00002 -0.00004 -0.00004 0.00013 -0.00001 -0.00002 -0.00002 -0.00004 -0.00004 0.00013 -0.00013 0.00004 0.00009 -0.00013 0.00004 0.00009 -0.00013 0.00004 0.00009 -0.00013 0.00004 0.00009 0.00004 0.00005 -0.00008 0.00004 0.00005 -0.00008 0.00004 0.00005 -0.00008 0.00004 0.00005 -0.00008 0.00017 -0.00008 -0.00008 0.00017 -0.00008 -0.00008 0.00001 -0.00006 0.00008 -0.00001 -0.00007 0.00006 0.00005 0.00002 0.00006 0.00004 -0.00005 -0.00002 -0.00006 -0.00004 0.00001 -0.00006 0.00008 -0.00001 -0.00007 0.00006 0.00005 0.00002 0.00006 0.00004 -0.00005 -0.00002 -0.00006 -0.00004 0.00000 -0.00003 0.00004 -0.00003 -0.00007 0.00000 0.00004 0.00000 0.00007 0.00000 0.00006 -0.00006 0.00004 0.00010 -0.00002 -0.00004 0.00002 -0.00010 0.00000 0.00006 -0.00006 0.00004 0.00010 -0.00002 -0.00004 0.00002 -0.00010 -0.00003 -0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00092 0.00001 0.00001 0.00092 0.00001 0.00001 -0.00031 -0.00010 -0.00017 -0.00017 -0.00010 -0.00017 -0.00017 -0.00029 -0.00029 -0.00029 -0.00029 -0.00020 0.00006 -0.00020 0.00006 -0.00020 0.00006 -0.00020 0.00006 -0.00009 -0.00008 -0.00009 -0.00008 -0.00009 -0.00008 -0.00009 -0.00008 0.00002 0.00002 -0.00010 -0.00010 0.00019 -0.00010 -0.00010 0.00019 -0.00155 -0.00006 -0.00006 0.00008 0.00008 0.00163 -0.00155 -0.00006 -0.00006 0.00008 0.00008 0.00163 -0.00120 0.00003 0.00002 -0.00031 -0.00031 0.00194 -0.00120 0.00003 0.00002 -0.00031 -0.00031 0.00194 -0.00008 -0.00054 0.00061 -0.00008 -0.00054 0.00061 -0.00008 -0.00054 0.00061 -0.00008 -0.00054 0.00061 -0.00020 -0.00004 0.00024 -0.00020 -0.00004 0.00024 -0.00020 -0.00004 0.00024 -0.00020 -0.00004 0.00024 0.00038 -0.00019 -0.00019 0.00038 -0.00019 -0.00019 -0.00055 -0.00169 0.00059 0.00058 -0.00056 0.00172 0.00056 0.00135 -0.00059 0.00020 -0.00056 -0.00135 0.00059 -0.00020 -0.00055 -0.00169 0.00059 0.00058 -0.00056 0.00173 0.00056 0.00135 -0.00059 0.00020 -0.00056 -0.00135 0.00059 -0.00020 -0.00001 -0.00097 0.00094 -0.00097 -0.00193 -0.00002 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0.00349 0.00236 -0.00303 -0.00190 -0.00349 -0.00237 0.00001 -0.00131 0.00133 -0.00131 -0.00263 0.00001 0.00133 0.00001 0.00265 0.00002 0.00200 -0.00196 0.00145 0.00343 -0.00053 -0.00140 0.00058 -0.00338 0.00002 0.00200 -0.00196 0.00145 0.00343 -0.00053 -0.00140 0.00058 -0.00338 -0.00154 -0.00158 -0.00036 -0.00039 -0.00154 -0.00158 -0.00036 -0.00039 0.00154 0.00158 0.00037 0.00040 0.00154 0.00158 0.00037 0.00040 -0.00037 -0.00059 -0.00033 -0.00055 -0.00037 -0.00059 -0.00033 -0.00055 0.00037 0.00059 0.00033 0.00055 0.00037 0.00059 0.00033 0.00055 2.84763 2.60473 2.60473 2.84763 2.60473 2.60473 2.93234 2.92814 2.09230 2.09230 2.92814 2.09230 2.09230 2.08546 2.08547 2.08546 2.08547 2.64878 2.06439 2.64878 2.06439 2.64879 2.06439 2.64879 2.06439 2.67507 2.06466 2.67507 2.06466 2.67506 2.06466 2.67506 2.06466 2.06698 2.06698 2.08872 2.08874 2.10559 2.08872 2.08874 2.10559 1.93339 1.91878 1.91878 1.91163 1.91164 1.86848 1.93339 1.91878 1.91878 1.91163 1.91164 1.86848 1.95840 1.87750 1.87751 1.93414 1.93415 1.87894 1.95840 1.87750 1.87751 1.93414 1.93415 1.87894 2.10531 2.03997 2.13781 2.10531 2.03997 2.13781 2.10531 2.03997 2.13781 2.10531 2.03997 2.13780 2.08526 2.07956 2.11833 2.08526 2.07956 2.11833 2.08526 2.07956 2.11833 2.08526 2.07956 2.11833 2.07965 2.10176 2.10176 2.07965 2.10175 2.10176 1.56213 -2.58934 -0.56960 -1.56247 0.56925 2.58899 -3.12372 0.03290 0.00071 -3.12586 3.12371 -0.03288 -0.00071 3.12587 1.56218 -2.58929 -0.56955 -1.56242 0.56930 2.58904 -3.12372 0.03290 0.00071 -3.12586 3.12371 -0.03288 -0.00071 3.12587 3.14158 -1.02637 1.02634 -1.02637 1.08886 3.14157 1.02634 3.14157 -1.08890 3.14158 1.04242 -1.04244 1.02213 -1.07702 3.12130 -1.02216 -3.12132 1.07701 3.14158 1.04242 -1.04243 1.02214 -1.07702 3.12131 -1.02216 -3.12131 1.07701 -0.00044 -3.13257 3.12527 -0.00685 -0.00044 -3.13256 3.12527 -0.00685 0.00044 3.13257 -3.12528 0.00684 0.00044 3.13257 -3.12528 0.00684 0.00018 -3.13384 3.13208 -0.00193 0.00018 -3.13384 3.13208 -0.00193 -0.00018 3.13383 -3.13209 0.00193 -0.00018 3.13383 -3.13209 0.00193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000818 0.000150 0.009118 0.002158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.108757e-05 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 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 5 7 9 6 8 10 4 5 17 18 6 19 20 21 22 23 24 11 25 12 26 13 27 14 28 15 29 16 30 15 31 16 32 33 34 1.5051 1.3782 1.3782 1.5051 1.3782 1.3782 1.5502 1.5483 1.1076 1.1076 1.5483 1.1076 1.1076 1.1036 1.1036 1.1036 1.1036 1.4018 1.0921 1.4018 1.0921 1.4018 1.0921 1.4018 1.0921 1.4161 1.0923 1.4161 1.0923 1.4161 1.0923 1.4161 1.0923 1.0935 1.0935 -DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002 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 5 5 7 6 6 8 4 4 4 5 5 17 3 3 3 6 6 19 1 1 1 3 3 21 2 2 2 4 4 23 1 1 11 2 2 12 1 1 13 2 2 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 9 9 8 10 10 5 17 18 17 18 18 6 19 20 19 20 20 3 21 22 21 22 22 4 23 24 23 24 24 11 25 25 12 26 26 13 27 27 14 28 28 15 29 29 16 30 30 15 31 31 16 32 32 13 33 33 14 34 34 119.689 119.6903 120.613 119.6891 119.6903 120.613 110.8647 109.9546 109.954 109.5335 109.534 106.9159 110.8647 109.9546 109.954 109.5335 109.534 106.9159 112.2681 107.6128 107.6127 110.8496 110.8504 107.4414 112.2681 107.6128 107.6127 110.8496 110.8504 107.4414 120.6568 116.8985 122.4379 120.6568 116.8984 122.4379 120.6569 116.8986 122.4378 120.6569 116.8986 122.4378 119.4814 119.1277 121.3886 119.4814 119.1277 121.3886 119.4813 119.1276 121.3888 119.4813 119.1276 121.3888 119.1104 120.444 120.4441 119.1104 120.444 120.4441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 7 7 7 9 9 9 5 5 9 9 5 5 7 7 8 8 8 10 10 10 6 6 10 10 6 6 8 8 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 1 1 25 25 2 2 26 26 1 1 27 27 2 2 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 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 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 6 6 8 8 8 8 10 10 10 10 4 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 3 21 22 3 21 22 11 25 11 25 13 27 13 27 4 23 24 4 23 24 12 26 12 26 14 28 14 28 6 19 20 6 19 20 6 19 20 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 24 15 29 15 29 16 30 16 30 15 31 15 31 16 32 16 32 13 33 13 33 14 34 14 34 11 33 11 33 12 34 12 89.4843 -148.2728 -32.7595 -89.5149 32.728 148.2413 -179.1491 1.7762 -0.1592 -179.234 179.149 -1.7752 0.1592 179.235 89.4864 -148.2706 -32.7573 -89.5128 32.7301 148.2434 -179.1491 1.7762 -0.1593 -179.234 179.149 -1.7752 0.1592 179.235 179.9986 -58.7319 58.7288 -58.7319 62.5377 179.9984 58.7288 179.9984 -62.541 179.9981 59.6116 -59.615 58.4809 -61.9056 178.8678 -58.485 -178.8716 61.9019 179.9983 59.6118 -59.6148 58.481 -61.9055 178.868 -58.4849 -178.8714 61.902 0.063 -179.3924 179.0853 -0.3701 0.0631 -179.3924 179.0853 -0.3701 -0.063 179.3926 -179.0864 0.3692 -0.0629 179.3926 -179.0864 0.3692 0.0313 -179.5216 179.4741 -0.0788 0.0313 -179.5216 179.4741 -0.0788 -0.0314 179.5216 -179.4742 0.0787 -0.0314 179.5216 -179.4742 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 196.16319999999996 AuxInfo=1/0/N:15,16,11,13,12,14,3,4,7,9,8,10,5,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:34NNCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s2;s1;s2;s7;s8;s9;s10;s11s13;s12s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.324576 0.000000 2.505594 3.860330 0.000000 3.860330 2.505594 1.536240 0.000000 1.498416 5.032241 1.537528 2.526774 0.000000 5.032241 1.498416 2.526774 1.537528 3.890647 0.000000 1.379792 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3.137191 2.583590 3.106239 2.545968 4.795145 4.452782 1.779370 0.000000 2.110507 6.806018 3.355099 4.504109 2.639210 5.575140 1.092120 7.144942 3.360410 7.820024 2.190933 8.431086 3.885699 9.021349 3.442105 9.302879 4.029681 2.955019 5.141703 4.350935 3.603214 2.340540 6.029939 5.371741 0.000000 6.806050 2.110507 4.504132 3.355133 5.575179 2.639210 7.144955 1.092120 7.820068 3.360409 8.431097 2.190933 9.021387 3.885700 9.302902 3.442105 5.141715 4.350948 4.029721 2.955072 6.029982 5.371791 3.603202 2.340523 6.549456 0.000000 2.110507 6.806457 3.355602 4.504446 2.639236 5.575729 3.360411 7.820202 1.092119 7.145550 3.885698 9.021469 2.190934 8.431577 3.442104 9.303145 2.955780 4.030293 4.351126 5.141852 2.340309 3.603059 5.372458 6.030651 4.217787 7.790450 0.000000 6.806425 2.110507 4.504423 3.355568 5.575690 2.639236 7.820158 3.360411 7.145537 1.092119 9.021431 3.885698 8.431567 2.190934 9.303122 3.442104 4.351113 5.141840 2.955727 4.030253 5.372409 6.030609 2.340327 3.603071 7.790394 4.217787 6.550307 0.000000 3.395398 9.058430 5.362525 6.752389 4.649744 7.696443 2.156160 9.489108 3.886826 10.025167 1.092344 10.822773 3.443472 11.304832 2.193141 11.678594 5.656243 4.921434 7.331885 6.781119 5.431011 4.660922 7.932312 7.426364 2.519540 8.872632 4.976920 9.856442 0.000000 9.058455 3.395398 6.752406 5.362547 7.696473 4.649744 9.489119 2.156160 10.025202 3.886826 10.822782 1.092344 11.304864 3.443472 11.678614 2.193141 7.331895 6.781128 5.656274 4.921466 7.932346 7.426402 5.431003 4.660913 8.872633 2.519540 9.856488 4.976920 11.279432 0.000000 3.395399 9.058776 5.362855 6.752626 4.649760 7.696891 3.886828 10.025347 2.156162 9.489552 3.443474 11.304963 1.092344 10.823143 2.193141 11.678817 4.921888 5.656723 6.781237 7.332007 4.660808 5.430897 7.426878 7.932908 4.976921 9.856549 2.519540 8.873224 4.367612 12.095742 0.000000 9.058751 3.395399 6.752609 5.362833 7.696861 4.649760 10.025311 3.886828 9.489541 2.156162 11.304931 3.443474 10.823134 1.092344 11.678797 2.193141 6.781228 7.331997 4.921855 5.656692 7.426840 7.932874 4.660817 5.430905 9.856504 4.976921 8.873223 2.519539 12.095703 4.367612 11.279864 0.000000 3.895396 10.022926 6.146009 7.656861 5.400450 8.587209 3.428515 10.744540 3.428517 10.744640 2.184120 12.094153 2.184120 12.094247 1.093524 12.729979 6.013340 6.013390 7.991600 7.991611 5.834275 5.834264 8.523897 8.523964 4.358107 10.322294 4.358108 10.322475 2.539134 12.724129 2.539137 12.724284 0.000000 10.022926 3.895396 7.656861 6.146009 8.587209 5.400450 10.744529 3.428515 10.744652 3.428517 12.094143 2.184120 12.094258 2.184120 12.729979 1.093524 7.991602 7.991609 6.013342 6.013388 8.523897 8.523965 5.834275 5.834264 10.322273 4.358107 10.322497 4.358108 12.724111 2.539134 12.724302 2.539138 13.798506 0.000000 2.1317945 0.1455836 0.1403012 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= 186 186 186 186 186 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7453 LenP2D= 24201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.20D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 185 185 185 185 186 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -652.142339721635 -652.074540041045 0.067799680590 -652.326768000452 -0.252227959407 -652.351218964394 -0.024450963941 -652.360644535967 -0.009425571574 -652.361260676169 -0.000616140202 -652.361270256246 -0.000009580076 -652.361273380613 -0.000003124367 -652.360915767103 0.000357613510 -652.360916331925 -0.000000564822 -652.360916304554 0.000000027371 -652.360916344613 -0.000000040059 -652.360916344896 -0.000000000283 -652.360916344996 -0.000000000100 -652.360916345026 -0.000000000030 -652.360916345 15 6.490786332122e+02 -3.427743215305e+03 1.153760793083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.85920491e-05 2.94107836e-03 1.78432147e-04 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 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 -0.002221112 -0.000001381 -0.004850808 0.002221200 -0.000000501 0.004850640 -0.001935054 0.000006929 0.008258948 0.001935365 0.000006279 -0.008259642 0.005207955 0.000007025 -0.012906455 -0.005207938 0.000008058 0.012906026 0.005379937 0.006040127 -0.001659568 -0.005381238 0.006040347 0.001659921 0.005380910 -0.006038511 -0.001664930 -0.005379652 -0.006038387 0.001665084 -0.005170177 0.017717404 0.002297473 0.005171421 0.017715707 -0.002299001 -0.005171195 -0.017719339 0.002282126 0.005170132 -0.017719575 -0.002281020 -0.015077863 -0.000003569 0.004922198 0.015077160 -0.000002458 -0.004921848 0.000087449 0.000769412 -0.003014560 0.000087050 -0.000776276 -0.003013639 -0.000087652 0.000769991 0.003015055 -0.000087166 -0.000776211 0.003013777 -0.004240289 0.005181707 0.007485434 -0.004235486 -0.005187208 0.007484129 0.004240200 0.005180788 -0.007485329 0.004235632 -0.005187536 -0.007483815 -0.000601462 -0.008327069 -0.000321521 0.000601682 -0.008327281 0.000321770 -0.000602036 0.008328172 -0.000313819 0.000601842 0.008328056 0.000313458 0.004403701 -0.004951451 -0.001509284 -0.004403603 -0.004951184 0.001509591 0.004403373 0.004952745 -0.001504460 -0.004403272 0.004952826 0.001504141 0.005446559 0.000001171 -0.001904295 -0.005446376 0.000001197 0.001904224 0.017719575 0.006039485 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -652.365027819140 -652.365122065014 -0.000094245874 -652.365107150553 0.000014914461 -652.365127497618 -0.000020347065 -652.364865792315 0.000261705303 -652.364866288083 -0.000000495768 -652.364866149325 0.000000138758 -652.364866401157 -0.000000251832 -652.364866412245 -0.000000011089 -652.364866412335 -0.000000000090 -652.364866412357 -0.000000000022 -652.364866412 11 6.490670821283e+02 -3.420445771513e+03 1.150124717336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.355781 -14.355781 -10.219933 -10.219933 -10.219923 -10.219920 -10.204722 -10.204721 -10.180708 -10.180706 -10.175933 -10.175933 -10.175923 -10.175920 -10.161861 -10.161786 -1.189797 -1.189623 -1.022233 -1.016255 -0.980559 -0.976225 -0.976221 -0.935746 -0.879933 -0.856635 -0.856530 -0.835904 -0.821457 -0.797969 -0.752064 -0.740829 -0.715879 -0.713646 -0.697376 -0.694290 -0.686034 -0.672669 -0.669966 -0.663891 -0.661994 -0.654104 -0.653808 -0.633599 -0.604687 -0.594158 -0.587903 -0.584593 -0.582739 -0.580125 -0.573929 -0.570227 -0.550278 -0.526810 -0.520440 -0.507796 -0.507299 -0.347104 -0.344842 -0.310616 -0.310337 -0.193365 -0.189351 -0.186821 -0.184923 -0.173723 -0.162149 -0.140448 -0.138373 -0.130326 -0.125002 -0.113485 -0.110743 -0.105675 -0.101981 -0.101919 -0.095985 -0.089548 -0.087881 -0.082211 -0.071226 -0.067037 -0.062629 -0.056026 -0.051291 -0.045569 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31.176392 22.045769 22.045791 15.954804 15.954846 15.956030 15.956275 15.957556 15.957739 15.955599 15.955790 15.954576 15.954592 15.954675 15.954937 15.958621 15.956730 1.913756 1.915839 1.492686 1.561626 1.528848 1.702311 1.702824 1.613235 1.609236 1.593927 1.597180 1.610950 1.524787 1.303039 1.149393 1.158426 1.367621 1.445792 1.346058 1.474680 1.035120 1.276589 1.220236 1.288782 1.170728 1.213902 1.381012 1.179273 1.202696 1.325753 1.280224 1.381219 1.413391 1.255774 1.432628 1.212201 1.058398 1.327755 1.392581 1.197257 1.201476 1.667045 1.681925 1.462893 1.467445 1.797577 1.555632 1.751718 1.791168 0.986082 1.250830 1.647879 1.502658 1.306118 1.174545 1.375541 1.396905 1.431801 1.138338 1.486020 1.525385 1.463009 1.261185 1.157029 1.375985 1.215187 1.372720 1.175355 1.413377 1.315489 1.138782 1.427927 1.368360 1.297003 1.287262 1.409414 1.139908 1.160059 1.823975 2.147588 1.645664 1.128408 1.132731 1.599656 1.068773 1.707889 1.335866 2.265729 1.699715 1.433012 1.298993 1.810853 2.000980 1.972095 1.451237 1.911219 1.654704 1.560527 1.958197 1.512245 2.120790 2.177272 1.575791 1.918559 1.729544 2.006562 2.293080 2.254145 2.002527 1.605465 2.184785 2.359558 2.507490 1.818061 1.718397 2.269044 2.124260 2.485793 2.781093 1.807571 1.818018 2.179152 1.912836 2.210788 1.784926 1.619959 2.101930 2.384971 2.978754 2.693246 2.793034 2.527948 2.980151 2.750817 2.787498 2.894958 2.755834 2.922964 2.770989 2.724887 2.714506 3.080422 3.011946 2.465427 2.904521 2.900752 2.812199 2.676542 2.469403 2.653389 2.592188 2.622601 2.617196 2.602466 2.586143 3.040950 2.745618 2.666216 3.349542 2.746603 3.016167 3.276457 3.301296 2.824815 57.404660 57.403385 57.404569 57.404727 57.414522 57.400421 57.400371 57.403510 57.390779 57.395526 57.395636 57.375531 57.384484 57.384428 80.072185 80.071915 6.490670821284D+02 PT623.400S Mon Nov 6 15:50:19 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N N C C C C C C C C C C C 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 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 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 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 H 1S|2S|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 1.15931 0.83095 0.84750 0.67687 1.00988 1.01181 1.03658 0.12649 0.00544 0.35011 1.15931 0.83095 0.84750 0.67687 1.00988 1.01181 1.03658 0.12649 0.00544 0.35011 1.17427 0.81426 0.72308 0.63481 0.84279 0.94643 0.87720 0.03946 0.20411 0.09691 1.17427 0.81426 0.72308 0.63481 0.84279 0.94643 0.87720 0.03946 0.20411 0.09691 1.17434 0.81417 0.73607 0.68845 0.72469 0.99463 0.91140 0.00714 0.27606 0.10130 1.17434 0.81417 0.73607 0.68845 0.72469 0.99463 0.91140 0.00714 0.27606 0.10130 1.17443 0.81417 0.77583 0.46689 0.92901 0.87148 0.77652 0.05312 0.07407 0.17181 1.17443 0.81417 0.77583 0.46689 0.92901 0.87149 0.77652 0.05312 0.07407 0.17181 1.17443 0.81417 0.77583 0.46690 0.92899 0.87148 0.77654 0.05313 0.07406 0.17183 1.17443 0.81417 0.77583 0.46690 0.92899 0.87148 0.77654 0.05313 0.07406 0.17183 1.17441 0.81412 0.76309 0.55445 0.89117 0.97245 0.74711 -0.00286 0.08283 0.17244 1.17441 0.81412 0.76309 0.55445 0.89117 0.97245 0.74711 -0.00286 0.08283 0.17244 1.17441 0.81412 0.76309 0.55444 0.89118 0.97246 0.74710 -0.00284 0.08284 0.17240 1.17441 0.81412 0.76309 0.55444 0.89118 0.97246 0.74710 -0.00284 0.08284 0.17240 1.17451 0.81408 0.77473 0.53787 0.95642 0.91120 0.70275 0.14571 -0.07312 0.17995 1.17451 0.81408 0.77473 0.53787 0.95642 0.91120 0.70275 0.14571 -0.07312 0.17995 0.51033 0.24567 0.51033 0.24567 0.51033 0.24567 0.51033 0.24567 0.50935 0.22109 0.50935 0.22107 0.50935 0.22109 0.50935 0.22107 0.50756 0.19880 0.50756 0.19880 0.50756 0.19880 0.50756 0.19880 0.50288 0.20146 0.50288 0.20146 0.50288 0.20145 0.50288 0.20146 0.50406 0.18797 0.50406 0.18797 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 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 -0.054942 -0.054942 -0.353338 -0.353338 -0.428254 -0.428254 -0.107330 -0.107332 -0.107355 -0.107354 -0.169207 -0.169206 -0.169191 -0.169192 -0.124099 -0.124099 0.244002 0.243998 0.244001 0.243998 0.269553 0.269578 0.269555 0.269577 0.293640 0.293639 0.293638 0.293638 0.295668 0.295668 0.295670 0.295670 0.307970 0.307970 2.00000 7.79728170e-05 3.12419721e-03 1.77986368e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 0.0079 0.0005 0.0080 93.9867 -63.9460 -89.8101 0.0007 -5.9435 -0.0005 113.9098 -44.0229 -69.8870 0.0007 -5.9435 -0.0005 0.0058 -0.1621 -0.0127 -0.0013 0.0512 0.0042 -0.0024 -0.0755 -0.0030 -0.0397 -2750.0222 -456.9065 -244.4405 -0.0099 -581.3728 -0.0137 0.0005 27.6864 0.0022 -1025.1001 -1550.2063 -136.7828 -0.0128 -4.2632 -0.0065 0 -652.3648664 8.024E-9 3.225E-4 84.6891698,-32.7299184,-51.9592514,0.000542,-4.4188825,-0.0003675 C01 [X(C14H18N2)] 0. -0.0000508 0. @ -0.000795774 0.000000176 0.000435769 0.000795790 0.000000490 -0.000435770 -0.000479109 -0.000000048 0.001212699 0.000479122 -0.000000109 -0.001212710 0.000583560 -0.000000059 -0.000991876 -0.000583585 -0.000000087 0.000991887 -0.000216942 0.000037672 -0.000051245 0.000216835 0.000037551 0.000051351 -0.000216955 -0.000038007 -0.000049996 0.000217044 -0.000038132 0.000049891 0.000007014 -0.000520143 0.000054178 -0.000006838 -0.000520228 -0.000054228 0.000007909 0.000520538 0.000054121 -0.000008068 0.000520428 -0.000054073 0.000614996 -0.000000066 -0.000262221 -0.000614986 0.000000155 0.000262222 0.000063706 0.000063490 -0.000189368 0.000063203 -0.000063460 -0.000189117 -0.000063733 0.000063476 0.000189365 -0.000063187 -0.000063463 0.000189126 -0.000039256 -0.000170198 0.000136562 -0.000038604 0.000170189 0.000137159 0.000039276 -0.000170169 -0.000136485 0.000038599 0.000170201 -0.000137241 0.000109349 0.000151213 -0.000078887 -0.000109335 0.000151243 0.000078831 0.000109267 -0.000151276 -0.000079143 -0.000109285 -0.000151245 0.000079200 -0.000121962 0.000115394 0.000050984 0.000121931 0.000115404 -0.000051004 -0.000121950 -0.000115399 0.000050986 0.000121974 -0.000115385 -0.000050962 -0.000161815 -0.000000059 0.000067683 0.000161809 -0.000000087 -0.000067686 196.16319999999996 AuxInfo=1/0/N:15,16,11,13,12,14,3,4,7,9,8,10,5,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:34NNCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s2;s1;s2;s7;s8;s9;s10;s11s13;s12s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000203362 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H18N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.16319999999996 2 1 AuxInfo=1/0/N:15,16,11,13,12,14,3,4,7,9,8,10,5,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:34NNCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s2;s1;s2;s7;s8;s9;s10;s11s13;s12s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6744.inp" -scrdir="/scratch/" chk=000203362-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 000203362 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 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 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 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 (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| 0.001224 0.000323 0.008301 0.002593 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.136095e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 968.8891135747 196 456 196 57 57 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 34 34 34 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 0 196.16319999999996 AuxInfo=1/0/N:15,16,11,13,12,14,3,4,7,9,8,10,5,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:34NNCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s2;s1;s2;s7;s8;s9;s10;s11s13;s12s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.392772 0.000000 2.535492 3.899565 0.000000 3.899565 2.535492 1.550198 0.000000 1.505122 5.086649 1.548286 2.551469 0.000000 5.086649 1.505122 2.551469 1.548286 3.925717 0.000000 1.378248 7.108730 3.339660 4.695525 2.493965 5.786657 0.000000 7.108748 1.378248 4.695537 3.339680 5.786679 2.493966 7.633236 0.000000 1.378247 7.108971 3.339949 4.695709 2.493980 5.786983 2.394533 8.000210 0.000000 7.108954 1.378247 4.695697 3.339930 5.786962 2.493979 8.000179 2.394534 7.633633 0.000000 2.415565 8.392717 4.571674 6.011665 3.791321 7.012146 1.401819 8.945809 2.794955 9.266966 0.000000 8.392733 2.415565 6.011676 4.571689 7.012164 3.791322 8.945810 1.401819 9.266994 2.794955 10.281863 0.000000 2.415567 8.392928 4.571893 6.011815 3.791334 7.012423 2.794955 9.267016 1.401823 8.946139 2.441675 10.567951 0.000000 8.392914 2.415567 6.011806 4.571878 7.012405 3.791334 9.266989 2.794956 8.946139 1.401823 10.567927 2.441675 10.282141 0.000000 2.801896 8.979529 5.088517 6.584629 4.306930 7.563384 2.433993 9.701796 2.433994 9.701917 1.416093 11.040060 1.416091 11.040171 0.000000 8.979529 2.801896 6.584629 5.088517 7.563384 4.306930 9.701784 2.433994 9.701930 2.433994 11.040048 1.416093 11.040182 1.416091 11.666087 0.000000 2.775691 4.190007 1.107581 2.191293 2.184187 2.786030 3.748346 5.199816 3.129097 4.772556 4.774605 6.497243 4.295833 6.153822 5.008415 6.913118 0.000000 2.775731 4.189998 1.107580 2.191286 2.184193 2.785996 3.128711 4.772471 3.748746 5.199886 4.295560 6.153758 4.774943 6.497308 5.008466 6.913123 1.779704 0.000000 4.190006 2.775693 2.191294 1.107580 2.786030 2.184187 5.199808 3.748372 4.772562 3.129070 6.497235 4.774627 6.153826 4.295814 6.913117 5.008417 2.546860 3.107065 0.000000 4.189999 2.775730 2.191286 1.107581 2.785997 2.184194 4.772465 3.128739 5.199893 3.748721 6.153753 4.295580 6.497315 4.774922 6.913125 5.008464 3.107066 2.546865 1.779704 0.000000 2.118640 5.238474 2.198073 2.804746 1.103632 4.240785 3.322878 6.059332 2.603865 5.697265 4.493786 7.175356 3.981060 6.866243 4.763002 7.540482 2.545971 3.106235 2.583584 3.137097 0.000000 2.118640 5.238518 2.198085 2.804787 1.103634 4.240803 2.603984 5.696959 3.322777 6.059718 3.981130 6.866000 4.493707 7.175708 4.762992 7.540547 3.106239 2.545967 3.137193 2.583592 1.779370 0.000000 5.238475 2.118640 2.804748 2.198074 4.240787 1.103633 6.059309 3.322871 5.697292 2.603873 7.175336 4.493780 6.866266 3.981065 7.540483 4.763001 2.583587 3.137100 2.545971 3.106236 4.452781 4.795147 0.000000 5.238517 2.118640 2.804785 2.198085 4.240801 1.103634 5.696932 2.603976 6.059741 3.322785 6.865976 3.981125 7.175728 4.493714 7.540546 4.762993 3.137191 2.583590 3.106239 2.545969 4.795144 4.452782 1.779370 0.000000 2.110508 6.806018 3.355099 4.504110 2.639210 5.575140 1.092120 7.144943 3.360410 7.820025 2.190932 8.431087 3.885699 9.021349 3.442105 9.302880 4.029682 2.955019 5.141704 4.350936 3.603214 2.340540 6.029940 5.371742 0.000000 6.806049 2.110507 4.504132 3.355133 5.575178 2.639210 7.144955 1.092119 7.820067 3.360409 8.431096 2.190933 9.021386 3.885699 9.302902 3.442106 5.141715 4.350947 4.029721 2.955072 6.029980 5.371791 3.603202 2.340523 6.549456 0.000000 2.110507 6.806457 3.355602 4.504446 2.639237 5.575729 3.360410 7.820202 1.092119 7.145550 3.885698 9.021469 2.190934 8.431577 3.442105 9.303146 2.955780 4.030293 4.351126 5.141852 2.340310 3.603059 5.372458 6.030651 4.217787 7.790449 0.000000 6.806424 2.110507 4.504423 3.355567 5.575690 2.639236 7.820158 3.360411 7.145536 1.092119 9.021430 3.885698 8.431566 2.190934 9.303122 3.442104 4.351113 5.141840 2.955727 4.030253 5.372408 6.030609 2.340326 3.603070 7.790394 4.217786 6.550307 0.000000 3.395398 9.058429 5.362525 6.752390 4.649744 7.696443 2.156160 9.489108 3.886827 10.025167 1.092344 10.822773 3.443472 11.304832 2.193141 11.678594 5.656243 4.921434 7.331886 6.781119 5.431011 4.660922 7.932312 7.426364 2.519539 8.872631 4.976920 9.856442 0.000000 9.058455 3.395398 6.752406 5.362547 7.696473 4.649744 9.489120 2.156160 10.025202 3.886826 10.822782 1.092344 11.304863 3.443472 11.678614 2.193141 7.331896 6.781127 5.656275 4.921467 7.932345 7.426403 5.431003 4.660914 8.872634 2.519541 9.856488 4.976919 11.279432 0.000000 3.395399 9.058776 5.362855 6.752626 4.649760 7.696891 3.886827 10.025347 2.156162 9.489552 3.443474 11.304963 1.092345 10.823143 2.193141 11.678818 4.921887 5.656723 6.781237 7.332007 4.660809 5.430897 7.426878 7.932907 4.976921 9.856549 2.519539 8.873224 4.367612 12.095742 0.000000 9.058751 3.395400 6.752610 5.362833 7.696862 4.649761 10.025312 3.886829 9.489541 2.156163 11.304932 3.443474 10.823134 1.092345 11.678799 2.193141 6.781229 7.331997 4.921856 5.656693 7.426840 7.932875 4.660818 5.430906 9.856505 4.976922 8.873223 2.519540 12.095704 4.367612 11.279865 0.000000 3.895396 10.022925 6.146008 7.656861 5.400449 8.587209 3.428515 10.744540 3.428517 10.744640 2.184121 12.094153 2.184120 12.094247 1.093523 12.729979 6.013339 6.013390 7.991600 7.991610 5.834275 5.834263 8.523897 8.523963 4.358107 10.322293 4.358107 10.322475 2.539135 12.724129 2.539136 12.724284 0.000000 10.022926 3.895397 7.656862 6.146009 8.587210 5.400450 10.744530 3.428516 10.744652 3.428518 12.094143 2.184121 12.094258 2.184121 12.729980 1.093524 7.991603 7.991609 6.013342 6.013389 8.523897 8.523966 5.834276 5.834265 10.322274 4.358107 10.322497 4.358108 12.724111 2.539133 12.724303 2.539138 13.798506 0.000000 C14H18N2(2+) 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 0 196.16319999999996 AuxInfo=1/0/N:15,16,11,13,12,14,3,4,7,9,8,10,5,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:34NNCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s2;s1;s2;s7;s8;s9;s10;s11s13;s12s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1317946 0.1455836 0.1403012 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= 8778 NPrTT= 44346 LenC2= 7453 LenP2D= 24201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.20D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 185 185 185 185 186 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -652.156330341086 -652.094707280571 0.061623060514 -652.331348300800 -0.236641020229 -652.355090338608 -0.023742037808 -652.364420708964 -0.009330370356 -652.365124587234 -0.000703878270 -652.365136917090 -0.000012329856 -652.365140429194 -0.000003512104 -652.364868389070 0.000272040124 -652.364868993278 -0.000000604208 -652.364868985810 0.000000007468 -652.364869000180 -0.000000014370 -652.364869000816 -0.000000000636 -652.364869000970 -0.000000000154 -652.364869000994 -0.000000000024 -652.364869001 15 6.490670843702e+02 -3.420445776410e+03 1.150124709464e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203095. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.92D-15 1.00D-09 XBig12= 3.19D+02 9.64D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.92D-15 1.00D-09 XBig12= 7.83D+01 1.52D+00. 102 vectors produced by pass 2 Test12= 7.92D-15 1.00D-09 XBig12= 2.92D-01 7.22D-02. 102 vectors produced by pass 3 Test12= 7.92D-15 1.00D-09 XBig12= 3.12D-05 5.44D-04. 55 vectors produced by pass 4 Test12= 7.92D-15 1.00D-09 XBig12= 1.15D-08 1.71D-05. 3 vectors produced by pass 5 Test12= 7.92D-15 1.00D-09 XBig12= 8.17D-13 8.37D-08. 1 vectors produced by pass 6 Test12= 7.92D-15 1.00D-09 XBig12= 3.60D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 467 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.403 0.000 150.595 25.950 0.000 85.176 336.259 0.000 324.361 65.380 0.001 140.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1754.400S Mon Nov 6 15:57:56 2017 -14.35578 -14.35578 -10.21993 -10.21993 -10.21992 -10.21992 -10.20472 -10.20472 -10.18071 -10.18071 -10.17593 -10.17593 -10.17592 -10.17592 -10.16186 -10.16179 -1.18980 -1.18962 -1.02223 -1.01625 -0.98056 -0.97622 -0.97622 -0.93575 -0.87993 -0.85664 -0.85653 -0.83590 -0.82146 -0.79797 -0.75206 -0.74083 -0.71588 -0.71365 -0.69738 -0.69429 -0.68603 -0.67267 -0.66997 -0.66389 -0.66199 -0.65410 -0.65381 -0.63360 -0.60469 -0.59416 -0.58790 -0.58459 -0.58274 -0.58012 -0.57393 -0.57023 -0.55028 -0.52681 -0.52044 -0.50780 -0.50730 -0.34710 -0.34484 -0.31062 -0.31034 -0.19336 -0.18935 -0.18682 -0.18492 -0.17372 -0.16215 -0.14045 -0.13837 -0.13033 -0.12500 -0.11348 -0.11074 -0.10568 -0.10198 -0.10192 -0.09599 -0.08955 -0.08788 -0.08221 -0.07123 -0.06704 -0.06263 -0.05603 -0.05129 -0.04557 -0.03703 -0.02119 -0.01936 0.00129 0.00918 0.01156 0.02052 0.02437 0.02794 0.03437 0.03826 0.04898 0.05037 0.05441 0.06048 0.06817 0.07020 0.08286 0.08751 0.09843 0.10921 0.10935 0.11890 0.11992 0.12494 0.12616 0.12943 0.13455 0.13628 0.14160 0.16079 0.16622 0.17233 0.17777 0.18113 0.18243 0.18732 0.20369 0.20663 0.24029 0.25415 0.27618 0.27849 0.29752 0.30716 0.30929 0.32913 0.34282 0.35833 0.36626 0.37658 0.39112 0.39327 0.39969 0.41131 0.44254 0.46133 0.52269 0.60217 0.60844 0.61278 0.61398 0.65650 0.66582 0.66920 0.67132 0.67529 0.68288 0.68930 0.70307 0.70653 0.74294 0.76793 0.77589 0.78081 0.81898 0.82816 0.84067 0.89146 0.90795 0.91849 0.92464 0.92656 0.92657 0.93634 1.05346 1.06126 1.07921 1.08711 1.10230 1.11371 1.23469 1.23611 1.24515 22.04479 22.07173 22.20589 22.20677 22.23404 22.28847 22.28875 22.30036 22.36692 22.37076 22.37093 22.40933 22.45312 22.45427 31.17548 31.17639 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 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 -0.054938 -0.054939 -0.353339 -0.353339 -0.428251 -0.428251 -0.107333 -0.107335 -0.107359 -0.107357 -0.169208 -0.169207 -0.169191 -0.169192 -0.124100 -0.124100 0.244001 0.243999 0.244002 0.243998 0.269553 0.269578 0.269555 0.269576 0.293641 0.293641 0.293640 0.293640 0.295668 0.295668 0.295670 0.295670 0.307970 0.307970 2.00000 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 N N C C C C C C C C C C C C C C -0.054938 -0.054939 0.134661 0.134661 0.110880 0.110880 0.186308 0.186306 0.186281 0.186282 0.126461 0.126462 0.126478 0.126477 0.183870 0.183871 2.00000 1.65564605e-07 4.96371119e-05 2.33388077e-07 2.13403255e+02 -1.38954007e-04 1.50594508e+02 2.59503820e+01 2.16926260e-04 8.51757367e+01 -35.3971 -7.5973 -6.0522 -0.0007 0.0002 0.0005 16.4893 26.5080 33.4980 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4893 23.9895 26.5080 43.1629 82.8184 85.3400 107.0458 184.8485 196.7776 325.6623 346.6057 365.9677 371.1587 393.1346 393.1688 478.4316 487.3487 578.3945 601.2168 641.1657 641.2534 687.8491 690.3469 754.2518 773.3257 777.8019 792.3326 803.4990 805.7013 858.3737 858.8945 917.4907 951.6670 952.7551 987.4381 987.5409 1004.9737 1014.5988 1018.0502 1027.5680 1027.6186 1046.8453 1048.6640 1049.4060 1061.1274 1067.8905 1077.4881 1143.3862 1163.3854 1163.5282 1175.3829 1188.8485 1194.2719 1219.7474 1220.5859 1246.9442 1270.4171 1292.9122 1302.7216 1332.8002 1355.1342 1355.1477 1364.8531 1374.2917 1380.0563 1381.0197 1461.1856 1463.1981 1475.7743 1476.9512 1477.1478 1483.7492 1500.5485 1503.6049 1568.7302 1568.8558 1621.6643 1621.7340 2983.1740 2991.7054 3031.8996 3032.7733 3033.3933 3054.9750 3098.6328 3101.0944 3182.1070 3182.1120 3187.7184 3187.7348 3193.7542 3193.7747 3203.3553 3203.3645 3210.2518 3210.2717 3.7625 2.9488 3.8946 4.5134 5.0997 2.4531 1.9657 4.1608 5.1591 3.5520 3.7940 2.3939 2.4435 2.6724 2.6728 4.0016 3.5160 5.8580 4.5513 6.3427 6.3391 1.9534 1.9014 1.0702 1.9458 1.6010 1.1864 4.7180 3.1933 1.2713 1.2705 1.3257 1.3384 1.3495 1.3911 1.3910 4.6583 5.0894 4.7320 1.3782 1.3780 3.3643 2.3975 2.6428 1.7934 3.7313 1.6421 1.5781 4.5180 4.5671 1.1927 1.0768 1.0886 1.1688 1.1687 1.3619 1.2394 1.2752 1.0616 1.2253 1.4599 1.4529 1.2535 1.4229 2.6572 2.5137 1.4101 1.4591 1.1322 2.2650 2.2600 1.2449 1.2430 1.1872 5.7581 5.7500 5.0050 5.0236 1.0600 1.0592 1.1024 1.0604 1.0598 1.1051 1.1076 1.1069 1.0913 1.0913 1.0908 1.0908 1.0960 1.0960 1.0990 1.0990 1.1037 1.1037 0.0006 0.0010 0.0016 0.0050 0.0206 0.0105 0.0133 0.0838 0.1177 0.2220 0.2685 0.1889 0.1983 0.2434 0.2434 0.5397 0.4920 1.1546 0.9693 1.5363 1.5358 0.5445 0.5339 0.3587 0.6856 0.5707 0.4388 1.7947 1.2213 0.5519 0.5522 0.6575 0.7142 0.7217 0.7992 0.7993 2.7719 3.0868 2.8896 0.8574 0.8574 2.1723 1.5534 1.7148 1.1897 2.5070 1.1233 1.2156 3.6028 3.6429 0.9708 0.8967 0.9148 1.0245 1.0259 1.2476 1.1785 1.2559 1.0615 1.2824 1.5796 1.5721 1.3758 1.5834 2.9818 2.8246 1.7738 1.8405 1.4529 2.9110 2.9054 1.6148 1.6490 1.5813 8.3489 8.3384 7.7549 7.7844 5.5581 5.5854 5.9704 5.7462 5.7453 6.0765 6.2659 6.2718 6.5104 6.5104 6.5308 6.5308 6.5865 6.5865 6.6446 6.6446 6.7018 6.7018 0.0061 0.0000 0.0028 0.3160 0.0000 0.6146 0.0000 2.2842 0.0000 0.0000 0.0066 0.0585 0.0000 0.0000 0.0404 15.4320 0.0000 0.0000 3.9935 0.0000 0.5342 0.0000 124.9496 7.0091 104.0765 0.0000 0.0000 0.0000 21.4616 0.0036 0.0000 0.0730 0.0000 3.1914 0.0000 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