Gaussian 09 GINC-KIMIK2069 CBGUSER 000046662 EM64L-G09RevD.01 13-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 222.1805999999999 0 1 AuxInfo=1/0/N:17,18,11,16,12,14,9,13,10,4,6,15,7,8,5,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s2s4;;s1;s2s6;s4s6;s5s7;s4;s7s11;s6;s8;s3s13;s14s15;s1;s1;s9;s10;s11;s12;s13;s14;s16;s17;s17;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23854.inp" -scrdir="/scratch/" chk=000046662.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000046662 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 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 3 3 4 4 4 5 6 6 6 7 7 8 9 10 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 7 17 18 5 8 15 32 33 5 9 11 10 8 9 13 10 12 14 19 20 12 21 22 15 23 16 24 16 25 26 27 28 29 30 31 1.4104 1.4444 1.4443 1.3471 1.3469 1.4091 1.0112 1.0113 1.4052 1.3985 1.4057 1.3922 1.4052 1.3986 1.4058 1.3972 1.3889 1.3924 1.0894 1.0887 1.3917 1.0878 1.0859 1.3917 1.0887 1.397 1.0886 1.389 1.0871 1.0959 1.0952 1.096 1.096 1.0952 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 17 5 15 15 32 5 5 9 2 2 4 8 8 9 1 1 10 2 2 6 4 4 6 5 5 7 4 4 12 7 7 11 6 6 15 8 8 16 3 3 13 14 14 15 1 1 1 26 26 27 1 1 1 29 29 30 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 18 8 32 33 33 9 11 11 4 10 10 9 13 13 10 12 12 6 14 14 6 19 19 7 20 20 12 21 21 11 22 22 15 23 23 16 24 24 13 16 16 15 25 25 26 27 28 27 28 28 29 30 31 30 31 31 120.6878 120.715 118.5965 120.0969 120.054 120.0618 119.8842 117.7753 120.4508 121.7739 121.8895 120.062 118.0485 117.769 120.4526 121.7783 119.9713 120.0705 119.9582 121.8942 120.0684 118.0374 120.5751 119.7044 119.7205 121.6558 117.867 120.4729 120.3711 120.5956 119.0331 119.5156 122.0933 118.3872 120.3735 119.9203 119.7062 121.6658 119.7506 118.5835 120.2364 120.2539 119.5098 119.9608 119.238 120.8012 111.5222 110.8032 111.3587 108.9966 106.5496 107.4256 111.5702 110.811 111.3134 109.0303 106.5105 107.4181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 18 18 7 7 7 18 18 18 7 7 7 17 17 17 8 8 5 5 32 32 33 33 9 9 11 11 5 5 11 11 5 5 9 9 2 2 4 4 9 9 13 13 8 8 13 13 8 8 9 9 1 1 12 12 1 1 10 10 2 2 6 6 4 4 21 21 6 6 23 23 8 8 24 24 3 3 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 17 17 17 17 17 17 18 18 18 18 18 18 5 5 8 8 15 15 15 15 5 5 5 5 9 9 9 9 11 11 11 11 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 10 12 10 12 26 27 28 26 27 28 29 30 31 29 30 31 4 10 6 14 13 16 13 16 2 10 2 10 6 19 6 19 12 21 12 21 7 20 7 20 2 14 2 14 4 19 4 19 15 23 15 23 5 20 5 20 11 22 11 22 16 24 16 24 7 22 7 22 3 16 3 16 15 25 15 25 14 25 14 25 -150.0375 30.0044 29.6571 -150.301 41.8958 -79.7146 160.7769 -137.8051 100.5845 -18.924 41.4088 -80.2832 160.2422 -138.8903 99.4176 -20.0569 0.0013 -179.9983 -0.0156 179.9908 179.9637 -0.0496 0.0488 -179.9646 0.0201 -179.9803 -179.9973 0.0023 -0.0277 179.9945 179.99 0.0121 0.0056 179.8412 179.9875 -0.1769 179.9967 -0.7599 -0.0028 179.2406 0.0077 -179.9986 -179.9817 0.0121 0.0144 179.9923 -179.9964 -0.0185 -0.0203 179.9972 179.9908 0.0083 -179.9627 0.8134 -0.0045 -179.2285 179.9705 0.7029 0.0124 -179.2552 179.9892 -0.0101 -0.0046 179.9961 -0.013 179.2818 -179.8512 -0.5564 -179.9927 0.0205 -0.0102 -179.9969 0.0052 -179.9969 -179.9956 0.0023 -179.9998 0.0024 -0.013 179.9891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 198 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 33 33 33 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= 49251 LenC2= 8340 LenP2D= 27536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.12D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00460 0.01072 0.01572 0.01572 0.01747 0.02003 0.02033 0.02060 0.02062 0.02069 0.02104 0.02107 0.02108 0.02121 0.02135 0.02154 0.02156 0.02166 0.02168 0.02178 0.02184 0.02208 0.02233 0.02301 0.02442 0.07131 0.07255 0.07406 0.07566 0.14229 0.15841 0.15974 0.15987 0.16000 0.16000 0.16000 0.16000 0.16001 0.16013 0.16035 0.16080 0.16140 0.16264 0.16481 0.22340 0.22443 0.22567 0.23425 0.23636 0.23780 0.24614 0.24818 0.24967 0.25002 0.25029 0.27074 0.30067 0.33861 0.34111 0.34129 0.34225 0.34286 0.34641 0.34881 0.34957 0.34973 0.35053 0.35128 0.35134 0.35432 0.38139 0.39082 0.39644 0.40797 0.41792 0.41996 0.42815 0.43976 0.44342 0.44739 0.45193 0.45511 0.45751 0.45767 0.45990 0.46376 0.46923 0.46986 0.49017 0.51571 0.54042 0.54653 RFO step: Lambda=-8.27688908D-08. 1 2 3 0.00119051 0.00000185 0.00000000 0.00000165 0.00000078 0.00000078 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 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 2.64574 2.77446 2.77235 2.60101 2.58764 2.64109 1.91852 1.91898 2.76376 2.66907 2.71778 2.70180 2.76520 2.68359 2.70736 2.66666 2.74831 2.72209 2.07464 2.06378 2.62055 2.07363 2.06698 2.65127 2.07490 2.62086 2.06824 2.73724 2.07437 2.09660 2.09584 2.08147 2.09614 2.09679 2.08145 2.11133 2.07994 2.09178 2.06231 2.10817 2.11023 2.06479 2.07218 2.05541 2.15560 2.12912 2.06441 2.08965 2.04033 2.09048 2.15238 2.12708 2.09317 2.06294 2.16155 2.06536 2.05627 2.10088 2.08965 2.09265 2.12094 2.02741 2.13484 2.12076 2.07400 2.08843 2.11667 2.08910 2.07742 2.11147 2.07526 2.09645 2.11616 2.04606 2.12096 2.13351 2.07124 2.07843 2.11355 2.09636 2.07327 1.95817 1.95573 1.90503 1.88496 1.87898 1.87775 1.94666 1.94854 1.91437 1.87791 1.88653 1.88771 -3.13219 0.01000 -0.00814 3.13405 1.06614 -1.05783 -3.13591 -2.05779 2.10142 0.02334 1.04820 -1.05340 3.13765 -2.11073 2.07085 -0.02128 0.00069 -3.14066 -0.00018 3.14124 3.14125 -0.00059 -0.00038 3.14096 -0.00048 3.14086 3.14125 -0.00060 -0.00026 -3.14156 3.14119 -0.00011 0.00120 -3.14085 -3.14025 0.00088 3.14043 -0.00125 -0.00092 3.14058 -0.00052 3.14125 3.14109 -0.00032 0.00072 -3.14117 -3.14090 0.00040 0.00008 3.14134 -3.14149 -0.00023 -3.13920 0.00249 0.00181 -3.13969 3.13981 -0.00175 -0.00121 3.14042 -3.14102 0.00016 0.00041 3.14159 -0.00031 3.14125 -3.14144 0.00012 3.14143 0.00009 0.00017 -3.14117 -0.00025 3.14136 -3.14141 0.00020 -3.14136 0.00021 -0.00001 3.14156 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00007 0.00003 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00012 -0.00008 -0.00012 0.00003 -0.00003 0.00000 0.00000 0.00012 -0.00008 -0.00001 -0.00001 0.00004 0.00002 -0.00008 0.00005 0.00004 -0.00007 0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00003 0.00001 0.00003 0.00000 -0.00005 0.00000 -0.00007 -0.00001 0.00000 -0.00007 0.00005 -0.00003 0.00023 0.00025 -0.00046 0.00005 0.00003 0.00001 -0.00004 -0.00001 -0.00002 0.00003 -0.00002 0.00009 -0.00007 -0.00004 0.00000 0.00004 0.00014 -0.00011 -0.00003 -0.00002 0.00005 -0.00003 0.00005 0.00000 -0.00004 0.00007 -0.00006 -0.00001 0.00007 -0.00008 0.00002 -0.00002 0.00000 0.00002 0.00004 0.00000 -0.00004 0.00002 0.00001 -0.00003 -0.00002 0.00006 -0.00004 0.00001 -0.00001 0.00000 -0.00011 0.00009 0.00015 -0.00001 -0.00017 0.00005 -0.00014 0.00027 0.00004 -0.00001 -0.00018 0.00000 0.00000 -0.00020 0.00116 0.00097 -0.00143 -0.00140 -0.00161 -0.00261 -0.00258 -0.00279 -0.00278 -0.00287 -0.00307 -0.00162 -0.00171 -0.00191 0.00001 -0.00025 0.00008 0.00006 0.00000 0.00001 0.00001 0.00002 -0.00013 0.00013 -0.00034 -0.00009 0.00016 0.00002 0.00039 0.00025 0.00001 0.00017 -0.00022 -0.00006 0.00031 -0.00045 0.00007 -0.00070 -0.00004 -0.00002 0.00005 0.00007 -0.00008 0.00006 -0.00018 -0.00004 0.00001 -0.00005 0.00011 0.00005 -0.00017 0.00065 0.00003 0.00084 0.00008 0.00004 -0.00011 -0.00015 -0.00008 -0.00002 -0.00010 -0.00004 0.00009 0.00013 -0.00007 -0.00003 -0.00006 -0.00007 0.00001 0.00000 0.00005 0.00006 -0.00002 0.00000 0.00003 0.00002 0.00004 0.00003 0.00003 -0.00003 0.00008 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00002 0.00000 -0.00008 0.00002 0.00001 -0.00013 0.00006 0.00001 -0.00001 0.00008 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00006 -0.00011 0.00007 0.00011 -0.00005 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00006 0.00005 0.00003 0.00001 -0.00004 -0.00017 0.00019 -0.00002 -0.00001 -0.00003 0.00003 -0.00004 0.00004 0.00000 0.00000 0.00002 -0.00001 -0.00005 0.00006 -0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00000 -0.00014 0.00002 -0.00013 0.00009 0.00002 0.00015 0.00010 -0.00026 -0.00005 0.00005 0.00015 0.00002 -0.00086 -0.00126 0.00150 0.00110 0.00001 -0.00002 -0.00014 -0.00236 -0.00240 -0.00251 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0.00000 0.00000 0.00000 -0.00003 0.00008 -0.00005 -0.00003 0.00002 0.00001 0.00001 0.00004 -0.00004 0.00007 -0.00004 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00025 0.00011 0.00001 0.00008 -0.00015 0.00020 -0.00004 0.00001 -0.00001 0.00004 -0.00003 0.00002 -0.00086 -0.00146 0.00267 0.00207 -0.00141 -0.00142 -0.00174 -0.00497 -0.00498 -0.00530 -0.00389 -0.00393 -0.00396 -0.00040 -0.00044 -0.00047 0.00008 -0.00008 0.00003 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00015 0.00002 -0.00019 -0.00002 0.00010 0.00006 0.00015 0.00011 0.00006 0.00021 0.00001 0.00017 0.00002 -0.00043 -0.00015 -0.00059 -0.00007 -0.00004 -0.00002 0.00002 0.00000 0.00004 -0.00005 -0.00002 0.00002 0.00000 0.00008 0.00006 -0.00031 0.00016 0.00028 0.00075 0.00033 0.00014 -0.00025 -0.00043 0.00000 0.00002 -0.00003 -0.00001 0.00008 0.00027 -0.00008 0.00011 -0.00006 -0.00003 -0.00004 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00004 0.00003 0.00002 0.00001 2.64562 2.77454 2.77235 2.60090 2.58765 2.64108 1.91853 1.91898 2.76383 2.66899 2.71779 2.70180 2.76516 2.68363 2.70729 2.66658 2.74841 2.72203 2.07464 2.06384 2.62051 2.07364 2.06699 2.65129 2.07490 2.62088 2.06824 2.73720 2.07436 2.09650 2.09583 2.08151 2.09614 2.09673 2.08150 2.11167 2.08014 2.09129 2.06235 2.10819 2.11025 2.06475 2.07217 2.05537 2.15564 2.12910 2.06445 2.08964 2.04033 2.09048 2.15238 2.12705 2.09325 2.06289 2.16152 2.06538 2.05628 2.10089 2.08969 2.09261 2.12100 2.02737 2.13481 2.12078 2.07397 2.08843 2.11669 2.08906 2.07743 2.11148 2.07528 2.09642 2.11617 2.04606 2.12096 2.13349 2.07128 2.07842 2.11354 2.09637 2.07327 1.95792 1.95584 1.90505 1.88504 1.87883 1.87795 1.94662 1.94855 1.91436 1.87795 1.88649 1.88773 -3.13305 0.00854 -0.00547 3.13612 1.06473 -1.05925 -3.13765 -2.06276 2.09644 0.01804 1.04431 -1.05733 3.13369 -2.11113 2.07042 -0.02174 0.00077 -3.14074 -0.00016 3.14123 3.14127 -0.00060 -0.00035 3.14097 -0.00063 3.14088 3.14105 -0.00062 -0.00016 -3.14150 3.14134 0.00000 0.00126 -3.14064 -3.14024 0.00105 3.14044 -0.00168 -0.00107 3.13999 -0.00059 3.14121 3.14108 -0.00031 0.00072 -3.14113 -3.14095 0.00038 0.00010 3.14134 -3.14141 -0.00017 -3.13951 0.00265 0.00209 -3.13894 3.14014 -0.00161 -0.00145 3.13998 -3.14102 0.00018 0.00037 3.14158 -0.00023 3.14152 -3.14152 0.00023 3.14137 0.00005 0.00014 -3.14118 -0.00023 3.14139 -3.14142 0.00020 -3.14132 0.00025 0.00001 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000013 0.007910 0.001190 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.310684e-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 1 1 1 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 9 10 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 7 17 18 5 8 15 32 33 5 9 11 10 8 9 13 10 12 14 19 20 12 21 22 15 23 16 24 16 25 26 27 28 29 30 31 1.4001 1.4682 1.4671 1.3764 1.3693 1.3976 1.0152 1.0155 1.4625 1.4124 1.4382 1.4297 1.4633 1.4201 1.4327 1.4111 1.4543 1.4405 1.0979 1.0921 1.3867 1.0973 1.0938 1.403 1.098 1.3869 1.0945 1.4485 1.0977 1.1095 1.1091 1.1015 1.1092 1.1096 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 17 5 15 15 32 5 5 9 2 2 4 8 8 9 1 1 10 2 2 6 4 4 6 5 5 7 4 4 12 7 7 11 6 6 15 8 8 16 3 3 13 14 14 15 1 1 1 26 26 27 1 1 1 29 29 30 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 18 8 32 33 33 9 11 11 4 10 10 9 13 13 10 12 12 6 14 14 6 19 19 7 20 20 12 21 21 11 22 22 15 23 23 16 24 24 13 16 16 15 25 25 26 27 28 27 28 28 29 30 31 30 31 31 120.9704 119.1717 119.8503 118.1615 120.7895 120.907 118.3035 118.7272 117.7661 123.5067 121.9896 118.2821 119.7283 116.9022 119.7757 123.3221 121.8725 119.9298 118.1977 123.8477 118.3364 117.8159 120.3718 119.7282 119.9 121.5207 116.1621 122.3171 121.5106 118.8313 119.6581 121.2764 119.6965 119.0271 120.9784 118.9039 120.1177 121.2473 117.2306 121.5221 122.2413 118.6735 119.0851 121.0976 120.1125 118.7899 112.1949 112.0552 109.1503 108.0001 107.6575 107.587 111.5354 111.643 109.6853 107.5961 108.09 108.1576 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 18 18 7 7 7 18 18 18 7 7 7 17 17 17 8 8 5 5 32 32 33 33 9 9 11 11 5 5 11 11 5 5 9 9 2 2 4 4 9 9 13 13 8 8 13 13 8 8 9 9 1 1 12 12 1 1 10 10 2 2 6 6 4 4 21 21 6 6 23 23 8 8 24 24 3 3 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 7 7 7 7 17 17 17 17 17 17 18 18 18 18 18 18 5 5 8 8 15 15 15 15 5 5 5 5 9 9 9 9 11 11 11 11 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 10 12 10 12 26 27 28 26 27 28 29 30 31 29 30 31 4 10 6 14 13 16 13 16 2 10 2 10 6 19 6 19 12 21 12 21 7 20 7 20 2 14 2 14 4 19 4 19 15 23 15 23 5 20 5 20 11 22 11 22 16 24 16 24 7 22 7 22 3 16 3 16 15 25 15 25 14 25 14 -179.4614 0.5727 -0.4662 179.5679 61.0855 -60.6093 -179.6743 -117.9029 120.4023 1.3373 60.0574 -60.3555 179.7743 -120.936 118.6512 -1.2191 0.0394 -179.9463 -0.0104 179.9795 179.9804 -0.0339 -0.0218 179.9639 -0.0275 179.958 179.9802 -0.0343 -0.0148 -179.9979 179.977 -0.0061 0.0689 -179.9575 -179.923 0.0506 179.9333 -0.0718 -0.0528 179.9422 -0.0298 179.9802 179.9714 -0.0186 0.0411 -179.9758 -179.9601 0.0229 0.0047 179.9857 -179.994 -0.0131 -179.8628 0.1426 0.1036 -179.891 179.8979 -0.1003 -0.0692 179.9326 -179.9672 0.0093 0.0234 179.9999 -0.0177 179.9805 -179.9911 0.0072 179.9907 0.0051 0.01 -179.9756 -0.0142 179.9869 -179.9897 0.0115 -179.9866 0.0123 -0.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1805999999999 AuxInfo=1/0/N:17,18,11,16,12,14,9,13,10,4,6,15,7,8,5,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s2s4;;s1;s2s6;s4s6;s5s7;s4;s7s11;s6;s8;s3s13;s14s15;s1;s1;s9;s10;s11;s12;s13;s14;s16;s17;s17;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.803945 0.000000 10.078939 5.577447 0.000000 4.197016 2.406059 6.124940 0.000000 3.716931 1.347085 6.377476 1.405176 0.000000 6.399275 2.406012 3.716690 2.429366 2.765023 0.000000 1.410393 3.659016 8.728104 2.786681 2.435582 5.026851 0.000000 6.019724 1.346916 4.230775 2.764985 2.334211 1.405227 4.769689 0.000000 5.595130 2.770102 4.878569 1.398490 2.400376 1.398631 4.184924 2.400463 0.000000 2.431074 2.373157 7.747080 2.398458 1.392223 4.157205 1.397165 3.607796 3.665223 0.000000 3.694375 3.681445 7.328046 1.405673 2.439777 3.725479 2.402202 4.170082 2.449891 2.772270 0.000000 2.425175 4.168352 8.546114 2.427122 2.821475 4.856248 1.388936 4.995991 3.715960 2.412330 1.391699 0.000000 7.792018 3.681470 2.428461 3.725584 4.170223 1.405775 6.408954 2.439932 2.450157 5.562442 4.899847 6.133616 0.000000 7.176424 2.373226 3.703224 4.157322 3.608028 2.398496 6.012398 1.392379 3.665399 4.746155 5.562458 6.354880 2.772248 0.000000 8.708566 4.168417 1.409066 4.856396 4.996201 2.427269 7.375842 2.821710 3.716257 6.354893 6.133654 7.282799 1.391732 2.412314 0.000000 8.437953 3.658948 2.426351 5.026907 4.769800 2.786750 7.205059 2.435693 4.185133 6.012271 6.408908 7.375740 2.402255 1.396999 1.389047 0.000000 1.444406 6.042614 11.126393 5.094863 4.874014 7.422107 2.480909 7.193416 6.466225 3.702675 4.282027 2.913301 8.780051 8.403668 9.788539 9.620317 0.000000 1.444331 5.100337 10.591369 5.081769 4.285367 7.032584 2.481178 6.408653 6.439996 2.914609 4.843413 3.697067 8.433576 7.393611 9.193272 8.731899 2.483842 0.000000 6.224501 3.859504 5.013230 2.156955 3.393870 2.157254 4.831097 3.394073 1.089402 4.550392 2.690027 4.075440 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4.685948 2.332444 9.285206 8.995957 10.957683 0.000000 2.146733 6.470297 11.377564 5.227230 5.207871 7.634848 2.841322 7.530197 6.558333 4.179321 4.184728 2.872221 8.985935 8.836340 10.066759 9.979550 1.109072 3.291950 6.907028 4.708833 4.667750 2.307734 9.274758 8.998270 10.956611 1.794844 0.000000 2.104707 6.970865 12.266200 6.198927 5.847487 8.530300 3.394752 8.185857 7.599709 4.561917 5.351968 3.965820 9.939038 9.383005 10.905674 10.632570 1.101468 2.570351 8.093468 4.754793 5.992784 3.601841 10.352137 9.369930 11.540278 1.784805 1.783675 0.000000 2.139479 4.805434 10.400855 5.225321 4.192357 6.965566 2.799368 6.149438 6.531724 2.839763 5.170745 4.175113 8.371709 7.039321 9.009342 8.391253 3.289843 1.109230 7.378002 2.326047 6.183601 4.660507 9.070335 6.757919 9.134960 4.167526 3.779348 3.350859 0.000000 2.141072 4.819863 10.413736 5.231700 4.203190 6.976206 2.803217 6.163002 6.539039 2.851309 5.172191 4.174360 8.382625 7.054846 9.022332 8.406244 3.277411 1.109574 7.383297 2.343662 6.183081 4.655716 9.079560 6.775093 9.150924 3.745675 4.167884 3.342284 1.790442 0.000000 2.110485 6.173985 11.776224 6.207829 5.377130 8.210466 3.385070 7.516218 7.596510 3.947908 5.827288 4.581654 9.641297 8.491035 10.380191 9.837057 2.579824 1.101458 8.334257 3.635921 6.731597 4.722054 10.259080 8.247407 10.616723 3.346526 3.358245 2.132958 1.789510 1.790555 0.000000 10.907798 6.190517 1.015239 7.029601 7.140385 4.572091 9.593871 4.853559 5.853865 8.501518 8.344409 9.492880 3.368235 4.024035 2.106332 2.642549 12.067391 11.262532 6.096597 8.755274 8.548040 10.460392 3.720197 4.745660 2.416905 12.168443 12.163221 12.982872 10.941086 10.955069 12.363319 0.000000 10.622623 6.264524 1.015479 6.457205 6.921528 4.109813 9.245717 4.902004 5.116712 8.346064 7.612227 8.885937 2.686257 4.565354 2.107716 3.379768 11.633362 11.196819 5.062112 8.808723 7.607493 9.754599 2.513424 5.523361 3.675018 11.645359 11.637023 12.624360 10.967618 10.979245 12.291076 1.743429 0.000000 1.4575720 0.1845053 0.1641187 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= 201 201 201 201 201 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 49251 LenC2= 8291 LenP2D= 27299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.22D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 201 201 201 201 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -743.571651851157 -743.670772951412 -0.099121100255 -743.799869102541 -0.129096151129 -743.781741749971 0.018127352570 -743.834027169186 -0.052285419215 -743.838533800376 -0.004506631190 -743.839000150916 -0.000466350540 -743.839082861079 -0.000082710163 -743.839087815308 -0.000004954229 -743.839061521941 0.000026293368 -743.839061428079 0.000000093862 -743.839061781836 -0.000000353757 -743.839061843955 -0.000000062120 -743.839061871006 -0.000000027051 -743.839061873521 -0.000000002515 -743.839061873699 -0.000000000177 -743.839061873763 -0.000000000064 -743.839061873756 0.000000000007 -743.839061874 18 7.413818711642e+02 -4.130571088517e+03 1.445343357139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.10601204e-02 -7.66964756e-01 -4.68377294e-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 7 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 0.007687199 -0.004776077 -0.003779726 -0.004197842 0.033969802 0.001865177 -0.009776627 0.006373148 0.000352514 0.021964077 -0.032540853 -0.001606648 0.000758855 0.015357622 -0.002001932 0.007804708 -0.033063719 -0.001931324 -0.023053022 0.043910423 0.004814847 -0.019997041 0.009223752 0.001200584 -0.002211524 -0.012949676 -0.000909552 -0.020417878 0.019255597 -0.001615204 -0.024655639 -0.009523343 0.000489430 0.016859353 -0.044282370 0.001009003 0.009918072 -0.006842253 -0.000467533 0.034671473 0.027081047 0.001766188 0.028036189 -0.041249348 -0.002331682 -0.019942633 0.037567459 0.002104380 -0.004198656 -0.006120067 0.000006843 0.000079675 0.007211070 0.001227757 0.000949450 -0.005281362 -0.000314323 0.000535922 0.003058568 0.000295573 0.003055995 -0.005344651 -0.000755595 -0.006183495 -0.001603670 -0.000266899 0.000282476 -0.005843733 -0.000349282 -0.004520228 0.002986266 0.000201875 0.005210206 0.003814108 0.000219614 0.002364078 -0.004567181 0.004725938 -0.007402709 -0.010177288 -0.003299328 -0.002388714 0.004924841 -0.000048736 0.005798915 0.001534664 -0.004061039 0.001912320 0.012066857 0.003266812 -0.005672239 -0.002152280 0.000293012 0.004044216 0.000492855 0.000044157 0.002685066 -0.002510210 -0.000144900 0.044282370 0.013661701 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -743.864217340668 -743.864272178554 -0.000054837886 -743.864343652568 -0.000071474014 -743.864342796833 0.000000855736 -743.864343968437 -0.000001171604 -743.864343964199 0.000000004238 -743.864344027352 -0.000000063153 -743.864344029898 -0.000000002546 -743.864344030060 -0.000000000162 -743.864344030098 -0.000000000038 -743.864344030119 -0.000000000021 -743.864344030 11 7.400815826026e+02 -4.091204202051e+03 1.426465339800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.019346 -14.005140 -13.969177 -9.945213 -9.938809 -9.929922 -9.924861 -9.920524 -9.920504 -9.904413 -9.902371 -9.901237 -9.899897 -9.899396 -9.898669 -9.892927 -9.886790 -9.877539 -0.863434 -0.842233 -0.834389 -0.755507 -0.742394 -0.708558 -0.675080 -0.666013 -0.656741 -0.639333 -0.606344 -0.573089 -0.545543 -0.532863 -0.526993 -0.491165 -0.477434 -0.468149 -0.454967 -0.436126 -0.422681 -0.411424 -0.411333 -0.392931 -0.378933 -0.373528 -0.364721 -0.361931 -0.355946 -0.355656 -0.350268 -0.346495 -0.339294 -0.326742 -0.312079 -0.297755 -0.295450 -0.294714 -0.266548 -0.247882 -0.228294 -0.190403 -0.181397 -0.177460 -0.143772 -0.078415 -0.020383 -0.015793 0.007938 0.041959 0.059571 0.073017 0.083331 0.097882 0.105511 0.107595 0.112590 0.114238 0.121198 0.136332 0.143054 0.145863 0.148155 0.154120 0.165860 0.169099 0.175834 0.178426 0.186902 0.205048 0.212402 0.218782 0.223418 0.228910 0.235186 0.238939 0.248439 0.264250 0.272425 0.278130 0.289351 0.295990 0.304187 0.307742 0.312556 0.324699 0.326386 0.328338 0.332552 0.338302 0.343504 0.350172 0.354000 0.357440 0.362501 0.373726 0.375558 0.385455 0.389657 0.395004 0.397155 0.404570 0.413450 0.414717 0.419471 0.430655 0.436197 0.443995 0.447358 0.451877 0.457338 0.472933 0.477845 0.478783 0.486084 0.502477 0.512062 0.529705 0.542871 0.550051 0.574376 0.582755 0.586407 0.611937 0.623262 0.632124 0.661739 0.663395 0.677151 0.685680 0.715208 0.725623 0.727939 0.746584 0.760871 0.771919 0.787963 0.827708 0.840851 0.846940 0.867422 0.909906 0.916485 0.944820 0.961334 0.973494 0.995578 1.002833 1.019166 1.028848 1.036595 1.040845 1.059005 1.074159 1.097193 1.102488 1.105802 1.119283 1.131915 1.139796 1.151637 1.165647 1.208667 1.212823 1.280139 1.321196 1.336360 1.383282 1.383825 1.408906 1.462381 1.472796 1.537346 1.603116 22.277315 22.433082 22.528375 22.534176 22.572949 22.581900 22.599362 22.601334 22.658930 22.694439 22.727275 22.764677 22.782280 22.795281 22.810568 31.495649 31.557883 31.609637 22.047439 22.047137 22.045648 15.957412 15.956984 15.957939 15.957836 15.953482 15.953789 15.953638 15.953071 15.954872 15.954082 15.954517 15.953102 15.954112 15.953928 15.952963 1.823515 1.780062 1.863204 1.551997 1.673649 1.592141 1.552572 1.599600 1.622008 1.668787 1.608835 1.550982 1.669430 1.391006 1.437019 1.602071 1.209188 1.325020 1.394613 1.395358 1.449200 1.022931 1.358578 1.466235 1.221816 1.282146 1.384704 0.994840 0.979504 1.415930 1.478503 1.366296 1.218362 1.048160 1.585587 1.417665 1.170126 1.535909 1.154442 1.304674 1.181171 1.341639 1.882415 1.450214 1.556736 1.508969 1.608953 1.457594 1.478669 1.746450 1.268784 1.450675 1.114286 1.192105 1.134559 1.160171 1.230877 1.796377 1.145241 1.249133 0.684014 1.253048 1.245283 1.787540 1.437794 1.255284 1.514221 1.338203 1.408850 1.374904 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6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.15906 0.83123 0.80638 0.70278 0.93768 0.93173 1.22754 0.07383 0.04852 0.43940 1.15975 0.83026 0.88225 0.78173 0.92701 1.14179 0.85219 -0.10058 0.27318 0.29416 1.15902 0.83142 0.80974 0.75787 0.94927 0.97845 1.22764 0.19708 0.22096 0.57400 1.17432 0.81386 0.75513 0.40731 0.92775 0.90909 0.78266 -0.13002 -0.30276 0.20851 1.17438 0.81376 0.76265 0.41833 0.91118 0.88931 0.77772 -0.03080 0.09952 0.21793 1.17434 0.81387 0.75570 0.39997 0.92661 0.91019 0.77514 -0.19799 -0.26810 0.20939 1.17441 0.81406 0.76421 0.33634 0.85030 0.92396 0.79373 -0.10028 -0.18487 0.20386 1.17436 0.81384 0.76262 0.41235 0.88634 0.91123 0.78489 0.06402 0.12140 0.22173 1.17435 0.81390 0.74759 0.59781 0.92499 0.93526 0.75879 0.05631 0.22857 0.25678 1.17426 0.81399 0.74088 0.56435 0.89774 0.93254 0.81854 0.11747 0.17054 0.28292 1.17437 0.81399 0.74920 0.57540 0.92077 0.93318 0.76162 0.10433 0.16290 0.25178 1.17434 0.81403 0.74771 0.55443 0.94204 0.89837 0.78415 0.10353 0.07192 0.27571 1.17424 0.81411 0.73572 0.56775 0.90152 0.91316 0.84009 0.20277 0.19028 0.28585 1.17440 0.81399 0.75574 0.54093 0.91805 0.94311 0.74671 -0.00226 0.18494 0.23226 1.17442 0.81407 0.76593 0.32258 0.83983 0.93581 0.78303 -0.07391 -0.26848 0.18647 1.17436 0.81409 0.74761 0.56770 0.93792 0.89489 0.78795 0.17324 0.05443 0.26904 1.17426 0.81439 0.73326 0.70359 0.83729 0.89824 0.94971 0.14707 0.17167 0.21579 1.17426 0.81439 0.73378 0.70448 0.94989 0.78263 0.95307 0.22151 0.08982 0.22046 0.51617 0.23788 0.51410 0.21417 0.51614 0.25586 0.51823 0.24692 0.51517 0.26306 0.51298 0.22984 0.51514 0.26829 0.51132 0.25689 0.51151 0.25640 0.51338 0.26887 0.51038 0.25087 0.51025 0.25164 0.51384 0.27282 0.49598 0.19862 0.49578 0.19945 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 N 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 -0.158154 -0.041742 -0.705463 0.454153 -0.033983 0.500880 0.424283 -0.152778 -0.494342 -0.513229 -0.447543 -0.366234 -0.625496 -0.307863 0.520245 -0.421232 -0.645246 -0.644285 0.245942 0.271728 0.227991 0.234847 0.221776 0.257174 0.216570 0.231786 0.232093 0.217755 0.238752 0.238110 0.213341 0.305397 0.304765 0.00000 -1.29609033e-01 -6.78193690e-01 4.26688669e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3294 -1.7238 0.1085 1.7583 -51.0841 -95.6332 -113.7803 -4.3692 -0.3262 -0.9525 35.7484 -8.8007 -26.9477 -4.3692 -0.3262 -0.9525 93.7174 -14.0963 1.0387 16.1849 4.4177 -0.6871 -1.7623 2.3578 1.2230 -1.0199 -5008.9131 -995.4825 -141.0341 -88.6886 11.0517 1.8465 18.4085 30.4400 28.2772 -1190.0102 -1368.6122 -219.4795 -8.9217 8.8015 8.1624 0 -743.864344 4.151E-9 2.303E-5 26.5780646,-6.5430979,-20.0349667,-3.2483988,-0.2425007,-0.708188 C01 [X(C15H15N3)] -0.129609 -0.6781937 0.0426689 @ 0.000050733 -0.000030027 0.000133710 0.000014206 0.000013578 0.000005118 0.000002744 0.000002697 -0.000000486 0.000015348 0.000036962 0.000015376 -0.000010416 -0.000045436 -0.000009268 -0.000015379 0.000043368 -0.000003968 0.000025502 0.000027741 -0.000067451 -0.000000904 -0.000035785 0.000008563 -0.000002685 -0.000010899 -0.000012402 -0.000021607 -0.000035690 0.000029221 -0.000007536 -0.000009326 -0.000016584 0.000034307 -0.000017209 -0.000001899 0.000013803 -0.000002302 -0.000002458 0.000013406 0.000007614 0.000001196 -0.000016033 -0.000008166 -0.000000697 -0.000004106 0.000017486 0.000002368 -0.000031160 -0.000004107 -0.000052715 -0.000005149 0.000031986 -0.000035125 0.000002735 0.000004643 -0.000004003 0.000003967 0.000012362 -0.000000683 -0.000002070 0.000000283 -0.000005695 0.000000146 -0.000002637 0.000003629 0.000000446 0.000004754 -0.000006345 -0.000006667 0.000000070 0.000010422 0.000000126 -0.000000931 0.000007585 0.000016284 0.000003398 -0.000017788 -0.000005770 0.000024931 -0.000000717 -0.000020464 0.000008372 0.000015674 -0.000000489 -0.000006080 -0.000000008 -0.000016954 -0.000032299 -0.000009327 -0.000028118 -0.000009924 0.000017390 -0.000000057 0.000005463 0.000001206 0.000001814 0.000005108 -0.000003839 222.1805999999999 AuxInfo=1/0/N:17,18,11,16,12,14,9,13,10,4,6,15,7,8,5,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s2s4;;s1;s2s6;s4s6;s5s7;s4;s7s11;s6;s8;s3s13;s14s15;s1;s1;s9;s10;s11;s12;s13;s14;s16;s17;s17;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000046662 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 222.1805999999999 0 1 AuxInfo=1/0/N:17,18,11,16,12,14,9,13,10,4,6,15,7,8,5,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s2s4;;s1;s2s6;s4s6;s5s7;s4;s7s11;s6;s8;s3s13;s14s15;s1;s1;s9;s10;s11;s12;s13;s14;s16;s17;s17;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2002.inp" -scrdir="/scratch/" chk=000046662-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000046662 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 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000105 0.000025 0.022197 0.005973 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.435092e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1180.7929512234 210 492 210 63 63 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 33 33 33 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 0 222.1805999999999 AuxInfo=1/0/N:17,18,11,16,12,14,9,13,10,4,6,15,7,8,5,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s2s4;;s1;s2s6;s4s6;s5s7;s4;s7s11;s6;s8;s3s13;s14s15;s1;s1;s9;s10;s11;s12;s13;s14;s16;s17;s17;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.866162 0.000000 10.217604 5.646194 0.000000 4.293167 2.483196 6.204055 0.000000 3.767626 1.376393 6.461462 1.462520 0.000000 6.513648 2.499657 3.760214 2.457607 2.833947 0.000000 1.400065 3.712498 8.871565 2.893509 2.478916 5.142233 0.000000 6.090707 1.369318 4.278906 2.797644 2.355527 1.463280 4.833808 0.000000 5.705065 2.871428 4.962438 1.412413 2.473776 1.420093 4.305137 2.457297 0.000000 2.457220 2.409026 7.860533 2.501383 1.429733 4.263677 1.411136 3.656907 3.778313 0.000000 3.742492 3.760678 7.470293 1.438188 2.483371 3.798623 2.476338 4.232354 2.511177 2.841677 0.000000 2.471264 4.222353 8.667160 2.464990 2.846510 4.921793 1.454344 5.039416 3.772096 2.458839 1.386735 0.000000 7.938299 3.781092 2.452313 3.790696 4.264172 1.432671 6.559558 2.505175 2.510881 5.693661 5.020737 6.241873 0.000000 7.278414 2.412969 3.723705 4.238004 3.668947 2.486617 6.107423 1.440466 3.764446 4.821650 5.672713 6.442433 2.847081 0.000000 8.844502 4.250529 1.397604 4.924501 5.080819 2.467817 7.511978 2.882270 3.784643 6.470884 6.253498 7.386957 1.402993 2.469166 0.000000 8.531275 3.689426 2.448284 5.087512 4.818825 2.844778 7.295751 2.463954 4.263486 6.080239 6.512046 7.454539 2.458097 1.386901 1.448483 0.000000 1.468180 6.186277 11.316882 5.182582 4.974674 7.562988 2.496254 7.329931 6.568874 3.801578 4.267724 2.881239 8.954042 8.592619 9.974718 9.791980 0.000000 1.467066 5.073993 10.675593 5.190362 4.290974 7.124790 2.472813 6.414816 6.560127 2.861488 4.949131 3.811632 8.553722 7.401869 9.279325 8.742176 2.540079 0.000000 6.341742 3.969259 5.127363 2.176707 3.474691 2.185470 4.964832 3.465033 1.097852 4.672652 2.761715 4.141358 2.765301 4.664692 4.160460 4.933439 7.019576 7.343410 0.000000 2.747170 2.573876 8.218286 3.466232 2.147959 4.846960 2.198127 3.939386 4.620080 1.092104 3.932741 3.471991 6.238170 4.855141 6.821525 6.204442 4.209237 2.549177 5.594058 0.000000 4.622122 4.661076 7.612029 2.189651 3.478859 4.167331 3.468830 4.903954 2.755563 3.938973 1.097320 2.152459 5.179814 6.327070 6.516478 6.995047 4.891364 5.922070 2.550758 5.030042 0.000000 2.707587 5.316130 9.602626 3.447866 3.940303 5.893597 2.210804 6.109172 4.651102 3.450271 2.142759 1.093799 7.157009 7.522047 8.360259 8.502381 2.512744 4.168812 4.835436 4.386660 2.460453 0.000000 8.434972 4.676807 2.709523 4.156844 4.929505 2.186042 7.036183 3.495010 2.752741 6.343341 5.176979 6.500043 1.097990 3.945063 2.172537 3.460360 9.320262 9.193176 2.551617 7.008342 5.101033 7.308716 0.000000 7.286722 2.601581 4.616204 4.846067 3.974134 3.467959 6.255686 2.171536 4.625219 4.880238 6.240402 6.820082 3.941375 1.094467 3.471657 2.169923 8.678460 7.190871 5.601729 4.666305 7.013206 7.913707 5.039319 0.000000 9.435600 4.569512 2.660882 6.157846 5.788868 3.942354 8.249142 3.459108 5.361195 6.978535 7.588646 8.491240 3.443664 2.157788 2.198764 1.097709 10.740048 9.534788 6.014925 6.985632 8.090682 9.550926 4.357691 2.509893 0.000000 2.148757 6.470485 11.384072 5.236605 5.210977 7.641864 2.846805 7.532782 6.568523 4.179153 4.199462 2.888262 8.993923 8.836874 10.072444 9.981861 1.109475 3.278581 6.920285 4.703112 4.685947 2.332444 9.285206 8.995957 10.957683 0.000000 2.146733 6.470297 11.377564 5.227230 5.207871 7.634847 2.841322 7.530197 6.558332 4.179321 4.184728 2.872220 8.985934 8.836340 10.066759 9.979549 1.109073 3.291950 6.907028 4.708833 4.667749 2.307734 9.274757 8.998270 10.956611 1.794844 0.000000 2.104707 6.970865 12.266201 6.198927 5.847487 8.530301 3.394752 8.185857 7.599710 4.561918 5.351969 3.965821 9.939038 9.383005 10.905674 10.632570 1.101468 2.570351 8.093469 4.754792 5.992784 3.601842 10.352137 9.369931 11.540279 1.784805 1.783676 0.000000 2.139479 4.805434 10.400855 5.225320 4.192356 6.965565 2.799368 6.149437 6.531724 2.839762 5.170744 4.175112 8.371708 7.039321 9.009341 8.391253 3.289843 1.109230 7.378002 2.326046 6.183600 4.660507 9.070335 6.757919 9.134960 4.167526 3.779348 3.350859 0.000000 2.141073 4.819863 10.413736 5.231700 4.203190 6.976206 2.803217 6.163002 6.539039 2.851309 5.172191 4.174361 8.382624 7.054846 9.022332 8.406244 3.277412 1.109575 7.383298 2.343662 6.183081 4.655716 9.079561 6.775093 9.150924 3.745675 4.167885 3.342285 1.790442 0.000000 2.110484 6.173985 11.776225 6.207829 5.377131 8.210466 3.385069 7.516218 7.596510 3.947908 5.827288 4.581654 9.641297 8.491035 10.380191 9.837057 2.579824 1.101459 8.334257 3.635921 6.731596 4.722054 10.259081 8.247408 10.616723 3.346526 3.358246 2.132958 1.789510 1.790555 0.000000 10.907798 6.190516 1.015238 7.029601 7.140385 4.572091 9.593871 4.853559 5.853865 8.501518 8.344408 9.492880 3.368235 4.024034 2.106332 2.642550 12.067391 11.262531 6.096597 8.755274 8.548040 10.460391 3.720197 4.745659 2.416905 12.168442 12.163221 12.982873 10.941086 10.955069 12.363319 0.000000 10.622624 6.264524 1.015480 6.457206 6.921528 4.109813 9.245717 4.902005 5.116712 8.346063 7.612227 8.885938 2.686257 4.565354 2.107717 3.379769 11.633362 11.196819 5.062112 8.808724 7.607493 9.754598 2.513424 5.523361 3.675018 11.645359 11.637022 12.624361 10.967618 10.979246 12.291076 1.743429 0.000000 C15H15N3 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 0 222.1805999999999 AuxInfo=1/0/N:17,18,11,16,12,14,9,13,10,4,6,15,7,8,5,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s2s4;;s1;s2s6;s4s6;s5s7;s4;s7s11;s6;s8;s3s13;s14s15;s1;s1;s9;s10;s11;s12;s13;s14;s16;s17;s17;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4575721 0.1845053 0.1641187 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= 49251 LenC2= 8291 LenP2D= 27299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.22D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 201 201 201 201 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -743.614589667701 -743.707486585886 -0.092896918185 -743.829652253318 -0.122165667432 -743.824347268660 0.005304984658 -743.857855340021 -0.033508071361 -743.863767454351 -0.005912114330 -743.864240936233 -0.000473481882 -743.864295337312 -0.000054401079 -743.864302965136 -0.000007627824 -743.864372323942 -0.000069358806 -743.864372208026 0.000000115916 -743.864372531609 -0.000000323583 -743.864372583764 -0.000000052155 -743.864372633171 -0.000000049407 -743.864372636984 -0.000000003813 -743.864372637165 -0.000000000181 -743.864372637220 -0.000000000055 -743.864372637215 0.000000000005 -743.864372637 18 7.400813889560e+02 -4.091203778362e+03 1.426465065546e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139758. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.26D-15 1.00D-09 XBig12= 1.89D+03 2.39D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.26D-15 1.00D-09 XBig12= 3.39D+02 3.40D+00. 99 vectors produced by pass 2 Test12= 9.26D-15 1.00D-09 XBig12= 1.83D+00 1.70D-01. 99 vectors produced by pass 3 Test12= 9.26D-15 1.00D-09 XBig12= 8.19D-04 4.11D-03. 70 vectors produced by pass 4 Test12= 9.26D-15 1.00D-09 XBig12= 6.66D-08 2.05D-05. 14 vectors produced by pass 5 Test12= 9.26D-15 1.00D-09 XBig12= 7.91D-12 2.75D-07. 2 vectors produced by pass 6 Test12= 9.26D-15 1.00D-09 XBig12= 3.30D-15 6.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 482 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 429.855 14.903 181.403 0.056 0.001 81.562 918.041 81.342 429.481 -0.168 -0.001 126.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1996.100S 2017-05-13T22:14:42.000+02:00 -14.01935 -14.00514 -13.96918 -9.94522 -9.93881 -9.92992 -9.92486 -9.92053 -9.92051 -9.90442 -9.90237 -9.90124 -9.89990 -9.89940 -9.89867 -9.89293 -9.88679 -9.87754 -0.86344 -0.84224 -0.83439 -0.75551 -0.74240 -0.70856 -0.67508 -0.66602 -0.65674 -0.63933 -0.60635 -0.57309 -0.54555 -0.53287 -0.52700 -0.49117 -0.47744 -0.46815 -0.45497 -0.43613 -0.42268 -0.41143 -0.41134 -0.39293 -0.37894 -0.37353 -0.36472 -0.36193 -0.35595 -0.35566 -0.35027 -0.34650 -0.33929 -0.32675 -0.31208 -0.29776 -0.29545 -0.29472 -0.26655 -0.24788 -0.22830 -0.19040 -0.18140 -0.17746 -0.14377 -0.07842 -0.02039 -0.01580 0.00793 0.04195 0.05957 0.07301 0.08333 0.09788 0.10550 0.10759 0.11258 0.11423 0.12119 0.13632 0.14300 0.14586 0.14815 0.15411 0.16585 0.16910 0.17582 0.17842 0.18690 0.20504 0.21239 0.21877 0.22341 0.22890 0.23518 0.23893 0.24843 0.26424 0.27238 0.27811 0.28934 0.29595 0.30419 0.30773 0.31255 0.32468 0.32637 0.32834 0.33255 0.33830 0.34349 0.35017 0.35398 0.35744 0.36250 0.37370 0.37554 0.38545 0.38965 0.39498 0.39715 0.40455 0.41344 0.41472 0.41946 0.43065 0.43618 0.44398 0.44736 0.45185 0.45733 0.47292 0.47784 0.47877 0.48607 0.50249 0.51206 0.52971 0.54287 0.55005 0.57438 0.58275 0.58641 0.61195 0.62327 0.63212 0.66174 0.66339 0.67715 0.68568 0.71522 0.72562 0.72795 0.74659 0.76088 0.77192 0.78796 0.82771 0.84086 0.84696 0.86742 0.90990 0.91648 0.94482 0.96132 0.97349 0.99555 1.00283 1.01915 1.02884 1.03658 1.04084 1.05899 1.07415 1.09718 1.10249 1.10579 1.11929 1.13192 1.13979 1.15164 1.16566 1.20866 1.21282 1.28013 1.32118 1.33635 1.38326 1.38381 1.40890 1.46238 1.47279 1.53734 1.60311 22.27731 22.43308 22.52837 22.53417 22.57295 22.58189 22.59936 22.60133 22.65893 22.69443 22.72727 22.76467 22.78227 22.79528 22.81056 31.49564 31.55788 31.60963 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 N 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 -0.158120 -0.041702 -0.705474 0.454146 -0.034023 0.500945 0.424248 -0.152857 -0.494376 -0.513179 -0.447540 -0.366271 -0.625542 -0.307874 0.520254 -0.421204 -0.645278 -0.644308 0.245957 0.271738 0.228003 0.234864 0.221800 0.257186 0.216569 0.231787 0.232103 0.217768 0.238762 0.238105 0.213339 0.305401 0.304771 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N C C C C C C C C C C C C C C C -0.158120 -0.041702 -0.095302 0.454146 -0.034023 0.500945 0.424248 -0.152857 -0.248419 -0.241441 -0.219537 -0.131407 -0.403743 -0.050687 0.520254 -0.204635 0.036380 0.045899 0.00000 1.20476360e-01 6.81172148e-01 4.50093941e-03 4.29855174e+02 1.49033199e+01 1.81403111e+02 5.58002097e-02 8.43605259e-04 8.15621338e+01 -3.9703 -0.0004 0.0003 0.0006 6.5621 16.7659 45.9951 58.0630 96.2098 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.9515 58.0532 96.2096 115.4601 126.9037 129.4312 200.4710 201.6345 225.1129 265.9497 283.9199 285.3210 330.2019 339.0778 378.9219 404.3867 411.7106 424.0139 430.2354 467.7092 473.1270 484.8492 508.4540 541.0832 601.9816 616.9190 648.2530 652.8642 720.6025 740.7312 747.6363 770.4871 785.1440 803.1712 831.0868 845.1599 849.9462 866.5465 906.3684 915.8553 942.1942 958.5885 966.7645 969.1757 1043.3698 1056.5723 1108.8169 1111.7082 1135.4278 1146.1768 1154.4174 1189.4305 1218.9321 1233.0702 1256.8522 1258.5588 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