Gaussian 09 GINC-KIMIK2069 CBGUSER 000035510 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 225.5934999999999 0 1 AuxInfo=1/0/N:9,14,15,11,12,7,16,8,13,10,1,6,5,3,4,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.2,15.2/rA:28ClNN2N2NNCC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s2s3;s2;s7;s2s4s5;s8;s8;s3s4s6;s11;s12;s1s14s15;s7;s9;s9;s9;s11;s12;s14;s15;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1060.inp" -scrdir="/scratch/" chk=000035510.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 000035510 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 14 14 15 15 16 7 8 10 7 13 10 13 10 25 26 13 27 28 9 17 11 12 18 19 20 14 21 15 22 16 23 16 24 1.7208 1.4696 1.4162 1.3906 1.474 1.3026 1.311 1.3855 1.3748 1.0138 1.0143 1.3743 1.0141 1.0142 1.5334 1.0968 1.4068 1.4071 1.0956 1.0926 1.0964 1.3948 1.0874 1.395 1.0848 1.395 1.0871 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 7 10 10 10 25 13 13 27 2 2 2 3 3 9 2 2 11 7 7 7 18 18 19 2 2 4 8 8 14 8 8 15 3 3 4 11 11 16 12 12 16 1 1 14 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 10 10 13 13 25 26 26 27 28 28 3 9 17 9 17 17 11 12 12 18 19 20 19 20 20 4 5 5 14 21 21 15 22 22 4 6 6 16 23 23 16 24 24 14 15 15 118.4192 114.5714 126.109 117.455 119.1526 122.094 120.7767 116.9685 121.2278 121.2174 117.5548 114.5751 110.0305 110.3494 106.8461 105.8716 108.9402 120.861 120.8251 118.3139 110.4475 112.5536 111.1912 107.9908 107.2625 107.1706 122.6366 117.0969 120.1527 120.8528 120.9754 118.1548 120.8416 121.6457 117.5122 123.4955 119.4574 117.0449 119.9974 119.2187 120.7831 119.9956 119.2266 120.7778 120.0058 119.9956 119.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 10 10 10 7 7 10 10 7 7 8 8 13 13 13 7 7 13 13 10 10 25 25 26 26 27 27 28 28 2 2 2 3 3 3 17 17 17 2 2 12 12 2 2 11 11 8 8 21 21 8 8 22 22 11 11 23 23 12 12 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 7 7 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 13 13 10 10 13 13 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 9 17 3 9 17 11 12 11 12 4 5 4 5 2 9 17 4 6 2 5 3 6 2 4 2 4 3 4 3 4 18 19 20 18 19 20 18 19 20 14 21 14 21 15 22 15 22 16 23 16 23 16 24 16 24 1 15 1 15 1 14 1 14 -137.6478 101.9605 -18.284 32.1599 -88.2318 151.5237 138.5094 -41.4489 -30.0008 150.0409 -19.9774 156.146 148.9161 -34.9605 -22.9563 99.1841 -144.797 -0.1348 -179.5681 -3.24 -179.2487 14.4449 -166.1091 -3.3381 172.8867 -178.587 -2.3622 179.7017 0.2322 -0.21 -179.6795 -176.9247 -56.1424 64.1136 58.1226 178.9048 -60.8391 -55.8318 64.9504 -174.7935 -179.9509 -1.4783 0.0084 178.481 179.9641 -0.277 0.0048 179.7637 -0.0181 179.6651 -178.5328 1.1504 -0.0082 179.9521 -179.7768 0.1835 179.9817 0.0145 0.3036 -179.6636 -179.9687 -0.0015 0.0716 -179.9612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 6975 LenP2D= 23353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.62D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00319 0.00680 0.01105 0.01408 0.01600 0.01937 0.01971 0.02014 0.02029 0.02034 0.02077 0.02084 0.02115 0.02146 0.02155 0.02157 0.02159 0.02197 0.02337 0.03121 0.03310 0.05420 0.05444 0.05767 0.06306 0.07622 0.14118 0.15883 0.15996 0.15999 0.15999 0.16000 0.16004 0.16023 0.16049 0.16078 0.16112 0.16981 0.18979 0.21131 0.22026 0.23372 0.24208 0.24437 0.24998 0.25097 0.25284 0.25652 0.28721 0.29815 0.33181 0.34083 0.34118 0.34185 0.34376 0.34633 0.34761 0.35158 0.35273 0.35489 0.35771 0.41621 0.41905 0.43084 0.44883 0.45167 0.45278 0.45288 0.45332 0.45476 0.46164 0.46431 0.47925 0.49528 0.50151 0.51205 0.61164 0.66833 RFO step: Lambda=-1.42231074D-06. 1 2 3 0.00125686 0.00000531 0.00000000 0.00000810 0.00000746 0.00000746 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 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 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 3.44811 2.88682 2.69175 2.64944 2.76955 2.50743 2.52068 2.68318 2.60915 1.92146 1.92234 2.61148 1.91837 1.91941 2.92615 2.08774 2.69503 2.68981 2.08532 2.08936 2.08731 2.66277 2.06700 2.66685 2.06633 2.66279 2.06728 2.65775 2.06687 2.11038 1.98998 2.18192 2.00643 2.01435 2.12754 2.03710 2.10354 2.07696 2.08182 2.12435 1.94922 1.93261 1.83856 1.93409 1.88685 1.91956 2.11693 2.09707 2.06787 1.90060 1.95456 1.92553 1.89943 1.88599 1.89635 2.14351 2.07110 2.06845 2.10897 2.09193 2.08197 2.10997 2.09864 2.07449 2.20875 2.10253 1.97190 2.08144 2.09945 2.10203 2.08094 2.09930 2.10289 2.08243 2.08383 2.11692 -2.36138 1.75739 -0.31717 0.73687 -1.42754 2.78108 2.49605 -0.58974 -0.59721 2.60019 -0.37678 2.74768 2.71941 -0.43931 -0.59614 1.56744 -2.61096 0.09647 -3.04612 -0.13237 3.02633 0.30424 -2.83642 -0.20642 2.91879 3.11964 -0.03834 -3.09801 0.04271 0.03215 -3.11031 -3.12984 -1.02837 1.08622 0.98030 3.08176 -1.08683 -1.10496 0.99651 3.11110 -3.10822 0.00590 -0.02152 3.09260 3.09355 -0.06170 0.00620 3.13414 0.01819 3.13532 -3.09608 0.02105 0.01213 -3.14156 -3.11600 0.01350 3.13639 0.00076 0.01930 -3.11634 3.13176 -0.01580 0.00229 3.13792 -0.00010 0.00012 0.00025 0.00021 0.00006 0.00031 0.00015 0.00004 0.00006 0.00001 0.00005 0.00011 0.00001 0.00000 0.00003 0.00007 0.00012 0.00004 0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00003 0.00000 0.00011 0.00003 0.00002 0.00004 -0.00011 0.00003 0.00008 -0.00007 0.00000 0.00000 -0.00007 0.00005 0.00001 -0.00005 0.00004 0.00003 0.00005 -0.00005 -0.00008 0.00002 0.00002 0.00015 -0.00010 -0.00005 -0.00004 -0.00002 -0.00004 0.00004 0.00003 0.00003 -0.00003 0.00013 -0.00010 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00006 -0.00005 -0.00001 0.00007 -0.00002 -0.00005 0.00007 -0.00002 -0.00005 0.00006 0.00005 -0.00011 0.00000 0.00004 0.00002 0.00000 0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00007 -0.00014 0.00004 0.00003 -0.00009 0.00011 -0.00009 -0.00008 0.00003 0.00004 0.00016 -0.00002 0.00005 -0.00013 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00029 -0.00009 -0.00025 -0.00050 -0.00007 -0.00017 0.00002 -0.00031 0.00008 0.00004 -0.00002 -0.00015 0.00002 -0.00003 0.00000 -0.00013 -0.00020 -0.00023 -0.00008 -0.00012 -0.00004 0.00004 -0.00004 0.00002 -0.00002 -0.00013 -0.00011 -0.00001 -0.00011 -0.00039 -0.00015 0.00059 0.00028 0.00035 0.00013 0.00026 -0.00052 0.00026 0.00022 -0.00047 -0.00017 -0.00032 0.00024 0.00014 0.00023 -0.00009 -0.00014 0.00000 0.00008 0.00024 0.00018 0.00029 -0.00034 -0.00019 -0.00019 0.00004 0.00015 -0.00017 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00055 0.00014 0.00040 -0.00011 -0.00001 0.00011 -0.00007 -0.00006 0.00014 -0.00006 -0.00003 0.00009 -0.00053 -0.00035 -0.00021 0.00023 0.00041 0.00055 -0.00106 0.00024 -0.00187 -0.00057 0.00008 0.00121 0.00082 0.00196 -0.00083 -0.00127 -0.00116 0.00105 -0.00143 -0.00006 -0.00119 -0.00059 0.00173 -0.00196 -0.00087 -0.00047 0.00061 0.00247 0.00031 0.00166 -0.00050 -0.00029 -0.00045 -0.00037 0.00006 -0.00009 -0.00002 -0.00025 -0.00041 -0.00033 0.00038 0.00098 -0.00090 -0.00030 -0.00076 0.00022 0.00051 0.00149 0.00067 0.00056 0.00007 -0.00003 0.00011 0.00033 -0.00086 -0.00063 -0.00065 -0.00003 -0.00055 0.00008 0.00027 -0.00036 0.00004 -0.00058 -0.00059 0.00060 0.00076 0.00003 -0.00020 0.00061 0.00024 -0.00008 0.00013 0.00007 0.00013 0.00010 0.00000 0.00004 0.00007 0.00020 0.00028 0.00014 0.00014 0.00014 0.00006 -0.00010 -0.00001 0.00006 -0.00004 0.00030 0.00015 0.00003 0.00017 -0.00001 0.00020 -0.00019 -0.00063 -0.00011 -0.00032 -0.00094 -0.00015 0.00019 -0.00032 0.00008 0.00004 0.00044 -0.00026 -0.00045 0.00001 0.00023 0.00007 0.00014 -0.00017 -0.00026 0.00003 -0.00040 0.00032 0.00017 0.00016 0.00002 0.00024 -0.00025 0.00002 -0.00013 0.00010 -0.00001 0.00019 -0.00019 0.00057 -0.00051 -0.00006 0.00029 -0.00009 -0.00020 0.00034 -0.00008 -0.00027 0.00027 0.00019 -0.00046 -0.00011 0.00012 -0.00023 -0.00019 0.00004 -0.00031 0.00082 -0.00003 0.00090 0.00004 0.00129 0.00203 0.00121 0.00196 -0.00144 -0.00117 -0.00115 0.00262 -0.00079 -0.00036 -0.00111 -0.00174 0.00146 -0.00680 -0.00609 0.00181 0.00253 0.00534 0.00236 -0.00032 -0.00330 0.00133 0.00157 0.00152 0.00128 0.00152 0.00147 0.00141 0.00165 0.00159 -0.00002 -0.00030 0.00083 0.00055 0.00062 -0.00028 -0.00022 -0.00112 -0.00078 -0.00077 -0.00050 -0.00048 -0.00041 -0.00054 0.00047 0.00034 0.00077 0.00012 0.00076 0.00010 -0.00018 0.00048 -0.00006 0.00059 -0.00087 0.00050 0.00051 -0.00047 -0.00028 0.00043 0.00026 -0.00040 0.00022 0.00010 0.00011 -0.00005 0.00002 0.00001 0.00008 0.00007 0.00008 -0.00009 0.00006 0.00002 0.00002 -0.00006 -0.00005 0.00007 -0.00005 0.00017 0.00004 0.00001 0.00006 -0.00041 0.00004 0.00039 -0.00036 0.00025 -0.00024 -0.00073 -0.00072 0.00043 -0.00011 -0.00041 -0.00013 0.00012 -0.00003 -0.00031 0.00024 0.00014 -0.00007 0.00013 -0.00009 -0.00002 0.00020 -0.00011 -0.00003 -0.00003 -0.00003 0.00006 0.00039 -0.00042 0.00004 -0.00012 0.00009 -0.00003 0.00021 -0.00019 0.00001 -0.00037 0.00034 0.00019 -0.00009 -0.00009 0.00027 -0.00013 -0.00013 0.00021 0.00016 -0.00037 -0.00064 -0.00022 -0.00044 0.00004 0.00045 0.00024 -0.00024 0.00021 -0.00097 -0.00053 0.00136 0.00324 0.00205 0.00392 -0.00227 -0.00244 -0.00231 0.00367 -0.00222 -0.00042 -0.00229 -0.00233 0.00318 -0.00875 -0.00696 0.00134 0.00314 0.00781 0.00267 0.00133 -0.00380 0.00104 0.00112 0.00115 0.00135 0.00143 0.00146 0.00116 0.00124 0.00127 0.00036 0.00068 -0.00007 0.00025 -0.00015 -0.00006 0.00029 0.00037 -0.00012 -0.00020 -0.00043 -0.00051 -0.00031 -0.00020 -0.00039 -0.00029 0.00012 0.00009 0.00021 0.00018 0.00009 0.00012 -0.00002 0.00001 3.44723 2.88732 2.69226 2.64897 2.76927 2.50786 2.52094 2.68279 2.60936 1.92156 1.92245 2.61143 1.91840 1.91942 2.92622 2.08781 2.69511 2.68972 2.08538 2.08938 2.08732 2.66272 2.06695 2.66693 2.06628 2.66295 2.06732 2.65777 2.06693 2.10998 1.99002 2.18231 2.00607 2.01460 2.12730 2.03637 2.10282 2.07739 2.08171 2.12394 1.94909 1.93273 1.83854 1.93378 1.88709 1.91970 2.11687 2.09721 2.06778 1.90058 1.95476 1.92542 1.89940 1.88597 1.89632 2.14357 2.07149 2.06803 2.10901 2.09180 2.08206 2.10995 2.09886 2.07430 2.20877 2.10217 1.97223 2.08163 2.09935 2.10194 2.08120 2.09917 2.10275 2.08264 2.08399 2.11654 -2.36202 1.75717 -0.31761 0.73691 -1.42709 2.78132 2.49581 -0.58953 -0.59818 2.59966 -0.37542 2.75092 2.72146 -0.43539 -0.59841 1.56500 -2.61327 0.10014 -3.04834 -0.13278 3.02404 0.30190 -2.83324 -0.21517 2.91183 3.12097 -0.03521 -3.09020 0.04538 0.03349 -3.11412 -3.12880 -1.02725 1.08736 0.98165 3.08319 -1.08538 -1.10380 0.99775 3.11236 -3.10785 0.00658 -0.02159 3.09284 3.09340 -0.06177 0.00649 3.13451 0.01807 3.13511 -3.09651 0.02053 0.01182 3.14142 -3.11639 0.01321 3.13651 0.00085 0.01951 -3.11616 3.13185 -0.01568 0.00227 3.13793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000312 0.000065 0.005856 0.001258 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.113333e-06 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 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 14 14 15 15 16 7 8 10 7 13 10 13 10 25 26 13 27 28 9 17 11 12 18 19 20 14 21 15 22 16 23 16 24 1.8247 1.5276 1.4244 1.402 1.4656 1.3269 1.3339 1.4199 1.3807 1.0168 1.0173 1.3819 1.0152 1.0157 1.5484 1.1048 1.4261 1.4234 1.1035 1.1056 1.1046 1.4091 1.0938 1.4112 1.0935 1.4091 1.094 1.4064 1.0937 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-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 = 0.0|-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 = 0.0|-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 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 7 7 8 7 10 10 10 25 13 13 27 2 2 2 3 3 9 2 2 11 7 7 7 18 18 19 2 2 4 8 8 14 8 8 15 3 3 4 11 11 16 12 12 16 1 1 14 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 10 10 13 13 25 26 26 27 28 28 3 9 17 9 17 17 11 12 12 18 19 20 19 20 20 4 5 5 14 21 21 15 22 22 4 6 6 16 23 23 16 24 24 14 15 15 120.9161 114.0177 125.0147 114.9599 115.414 121.8993 116.717 120.5242 119.0009 119.2797 121.716 111.6822 110.7304 105.342 110.8152 108.1086 109.9826 121.2914 120.1534 118.4802 108.8963 111.9881 110.3246 108.8293 108.0594 108.6528 122.8143 118.6652 118.5134 120.8349 119.8585 119.2881 120.8926 120.2435 118.8594 126.5523 120.4663 112.9815 119.258 120.2895 120.4375 119.2289 120.281 120.4865 119.3142 119.3946 121.2904 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 8 8 8 10 10 10 7 7 10 10 7 7 8 8 13 13 13 7 7 13 13 10 10 25 25 26 26 27 27 28 28 2 2 2 3 3 3 17 17 17 2 2 12 12 2 2 11 11 8 8 21 21 8 8 22 22 11 11 23 23 12 12 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 7 7 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 13 13 10 10 13 13 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 9 17 3 9 17 11 12 11 12 4 5 4 5 2 9 17 4 6 2 5 3 6 2 4 2 4 3 4 3 4 18 19 20 18 19 20 18 19 20 14 21 14 21 15 22 15 22 16 23 16 23 16 24 16 24 1 15 1 15 1 14 1 -135.2972 100.6912 -18.1726 42.2198 -81.7918 159.3444 143.0131 -33.7895 -34.2174 148.9799 -21.5879 157.4304 155.811 -25.1707 -34.1561 89.8077 -149.5971 5.5274 -174.5298 -7.5841 173.3962 17.4315 -162.5149 -11.8268 167.2343 178.7419 -2.197 -177.5028 2.4472 1.8422 -178.2078 -179.3266 -58.9213 62.2356 56.1668 176.5721 -62.271 -63.3094 57.0958 178.2528 -178.0877 0.338 -1.233 177.1927 177.2471 -3.5353 0.3555 179.5731 1.0422 179.6405 -177.3925 1.2059 0.6948 180.0019 -178.5334 0.7737 179.702 0.0433 1.1057 -178.5529 179.4366 -0.9051 0.131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 225.5934999999999 AuxInfo=1/0/N:9,14,15,11,12,7,16,8,13,10,1,6,5,3,4,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.2,15.2/rA:28ClNN2N2NNCC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s2s3;s2;s7;s2s4s5;s8;s8;s3s4s6;s11;s12;s1s14s15;s7;s9;s9;s9;s11;s12;s14;s15;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.950765 0.000000 7.981226 2.476756 0.000000 8.052141 2.370365 2.368225 0.000000 6.744903 2.359105 4.127087 2.327960 0.000000 9.700377 4.093800 2.312199 2.353666 4.673379 0.000000 6.773987 1.469587 1.474049 2.751105 3.630705 3.652207 0.000000 4.534542 1.416223 3.662688 3.645433 2.939767 5.361442 2.479193 0.000000 7.475608 2.460637 2.415417 3.502419 4.180936 4.392307 1.533405 3.390161 0.000000 6.863297 1.390565 2.757924 1.310971 1.374809 3.542158 2.406842 2.502104 3.191067 0.000000 3.999972 2.455352 4.598051 4.138996 3.068160 5.915995 3.676576 1.406802 4.736824 3.019357 0.000000 3.999989 2.455144 4.370802 4.823335 4.124593 6.379743 2.972515 1.407065 3.476761 3.717044 2.415916 0.000000 8.474850 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74381 1.22405 0.97426 1.01002 1.08691 0.92233 1.78347 1.80348 1.80213 0.22823 0.22694 0.22756 0.68552 0.93645 0.91371 0.52802 0.95277 0.95502 1.15903 0.83112 0.81013 0.71337 0.95275 0.99552 1.18497 0.08436 0.11379 0.40930 1.15963 0.83049 0.86937 0.72258 0.91106 1.03093 1.01960 0.06318 0.16203 0.28068 1.15946 0.83065 0.86384 0.67880 0.98388 1.06381 0.97188 0.08190 0.27100 0.20568 1.15903 0.83136 0.81929 0.72760 1.02836 1.04114 1.09609 0.23710 0.29079 0.38864 1.15904 0.83139 0.81973 0.71565 1.01494 1.02715 1.12124 0.27387 0.23652 0.40811 1.17440 0.81404 0.74220 0.59142 0.84964 0.81950 0.90571 0.10434 0.06120 0.16380 1.17434 0.81408 0.76237 0.30339 0.82380 0.94407 0.82724 -0.12030 -0.11189 0.14447 1.17424 0.81422 0.73050 0.66386 0.92330 0.91434 0.88521 0.21742 0.20673 0.15937 1.17436 0.81437 0.77959 0.16068 0.89651 0.83083 0.82699 0.08065 0.13934 0.10952 1.17432 0.81405 0.75132 0.52261 0.92791 0.92355 0.79059 0.08105 0.17875 0.22251 1.17431 0.81403 0.75181 0.52491 0.92039 0.92571 0.79819 0.02572 0.17719 0.23811 1.17434 0.81445 0.77826 0.21120 0.85438 0.88979 0.82457 0.05641 0.23835 0.19657 1.17435 0.81405 0.75270 0.51028 0.92161 0.91751 0.79364 -0.00335 0.09085 0.21834 1.17435 0.81404 0.75178 0.51741 0.92921 0.91539 0.78864 0.04445 0.07145 0.19539 1.17434 0.81400 0.75097 0.61924 0.79698 0.95331 0.85972 -0.06272 0.05573 0.22740 0.52085 0.22288 0.51103 0.24474 0.51822 0.27518 0.51267 0.25177 0.51665 0.20681 0.51897 0.22891 0.51567 0.22876 0.51571 0.22884 0.49184 0.17194 0.48850 0.17564 0.49267 0.19042 0.49142 0.18712 -0.0383 -1.8754 -1.7252 2.5485 -105.2501 -91.0499 -99.4220 4.6482 -4.3416 -0.0803 -6.6761 7.5241 -0.8480 4.6482 -4.3416 -0.0803 -204.7030 -21.1658 -11.0712 -18.7293 -16.1666 27.1786 -42.7502 -15.2150 -16.6609 -0.9240 -5114.6254 -815.6986 -430.2985 120.4838 -276.3294 49.5923 36.0596 -66.3703 39.1150 -987.9730 -916.3754 -193.4138 -39.9389 0.4337 10.9337 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 0 225.5934999999999 AuxInfo=1/0/N:9,14,15,11,12,7,16,8,13,10,1,6,5,3,4,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.2,15.2/rA:28ClNN2N2NNCC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s2s3;s2;s7;s2s4s5;s8;s8;s3s4s6;s11;s12;s1s14s15;s7;s9;s9;s9;s11;s12;s14;s15;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.077192 0.000000 8.095277 2.477084 0.000000 8.239053 2.402466 2.453713 0.000000 6.844385 2.393563 4.187681 2.333220 0.000000 9.840397 4.067135 2.351547 2.336235 4.639665 0.000000 6.961037 1.527637 1.465581 2.799792 3.708360 3.651915 0.000000 4.653501 1.424413 3.682284 3.695959 2.928184 5.369237 2.568773 0.000000 7.678824 2.531004 2.481630 3.466962 4.235689 4.373777 1.548449 3.482784 0.000000 6.997339 1.402022 2.807106 1.333887 1.380701 3.522012 2.458217 2.507266 3.195485 0.000000 4.111077 2.484565 4.646661 4.230447 3.028766 5.954057 3.802248 1.426150 4.845667 3.050892 0.000000 4.111731 2.468170 4.362021 4.866234 4.157757 6.381017 3.017068 1.423387 3.569096 3.731213 2.448659 0.000000 8.606492 2.709907 1.326874 1.419879 3.602784 1.381934 2.355788 4.052112 3.188229 2.328286 4.774204 5.033738 0.000000 2.798663 3.772411 5.903376 5.638836 4.267743 7.318317 4.963828 2.465658 5.929316 4.439015 1.409079 2.827571 6.144619 0.000000 2.797595 3.763342 5.678223 6.133554 5.140162 7.668323 4.388714 2.465830 4.941286 4.936326 2.828357 1.411238 6.347626 2.453998 0.000000 1.824660 4.252587 6.322938 6.439140 5.166468 8.062015 5.184006 2.828848 5.952806 5.203182 2.431427 2.430630 6.804207 1.409085 1.406422 0.000000 6.447406 2.108859 2.091649 3.782488 4.489471 4.408329 1.104782 2.581858 2.188024 3.323167 3.804463 2.649692 3.215631 4.750287 3.879994 4.765284 0.000000 8.431478 3.478510 2.694913 4.192285 5.274689 4.562735 2.173056 4.403704 1.103503 4.148239 5.776880 4.344868 3.589530 6.821667 5.658111 6.756405 2.531399 0.000000 7.104733 2.801050 3.449357 4.220903 4.437267 5.411975 2.214082 3.348342 1.105642 3.642687 4.751515 3.075247 4.157840 5.652681 4.341328 5.469912 2.539290 1.796587 0.000000 8.314587 2.801843 2.765110 3.032308 3.877315 4.102043 2.192230 3.943819 1.104554 2.962822 5.188598 4.275504 3.015008 6.373772 5.658540 6.554810 3.104056 1.787028 1.795458 0.000000 4.963957 2.723824 4.659124 3.827040 2.641476 5.537794 4.109682 2.187139 5.245070 2.806846 1.093808 3.443208 4.506690 2.165616 3.921504 3.419991 4.297607 6.184941 5.333925 5.423482 0.000000 4.960022 2.705731 4.169763 4.999800 4.613991 6.349290 2.739003 2.188499 2.905531 4.010598 3.446267 1.093456 5.003343 3.920828 2.162605 3.415863 2.325980 3.546655 2.253426 3.744024 4.357897 0.000000 2.929261 4.657859 6.726827 6.267724 4.791171 7.926433 5.911149 3.457058 6.939093 5.127433 2.176507 3.921428 6.846102 1.093955 3.443359 2.178090 5.730445 7.844578 6.707074 7.322811 2.496026 5.014696 0.000000 2.929296 4.643860 6.378224 7.040819 6.116318 8.494742 5.043604 3.456396 5.395661 5.874503 3.922088 2.178184 7.168237 3.444015 1.093742 2.176034 4.426059 5.985673 4.662500 6.191409 5.015142 2.490586 4.344989 0.000000 6.132898 2.625002 4.806462 3.258727 1.016792 5.561393 4.047456 2.696186 4.469051 2.103309 2.698940 3.755235 4.427733 3.730397 4.564987 4.535541 4.686081 5.560708 4.418305 4.222566 2.558505 4.299588 4.270038 5.513286 0.000000 7.714018 3.298047 4.728073 2.489091 1.017258 4.689994 4.482908 3.928968 4.941421 2.050380 3.902702 5.174968 3.891461 5.100668 6.138793 6.089626 5.345643 5.932363 5.235831 4.409500 3.325851 5.608397 5.488846 7.119702 1.766173 0.000000 10.317199 4.586307 3.257574 2.464838 4.643941 1.015160 4.428894 5.871174 5.095812 3.757250 6.301479 6.999788 2.073786 7.681567 8.264361 8.547244 5.256497 5.382162 6.094556 4.663134 5.739000 7.049914 8.197817 9.147955 5.632429 4.474804 0.000000 10.337084 4.695484 2.564644 3.275431 5.568916 1.015708 4.008077 5.955382 4.708828 4.371151 6.604848 6.844854 2.077106 7.922947 8.120682 8.583943 4.601011 4.671657 5.787159 4.573645 6.258975 6.729762 8.556220 8.882796 6.453345 5.681764 1.773792 0.000000 1.2089251 0.2183055 0.2027805 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= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 6957 LenP2D= 23234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.41D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1120.79719547173 -1120.79036051429 0.006834957443 -1121.00240419952 -0.212043685235 -1119.54466848373 1.457735715794 -1120.95566448288 -1.410995999155 -1121.11873674873 -0.163072265845 -1121.12638805588 -0.007651307146 -1121.12729909500 -0.000911039122 -1121.12773864249 -0.000439547497 -1121.12776525003 -0.000026607535 -1121.12776695418 -0.000001704148 -1121.12774056623 0.000026387944 -1121.12774082880 -0.000000262570 -1121.12774073377 0.000000095029 -1121.12774097508 -0.000000241306 -1121.12774099364 -0.000000018556 -1121.12774099404 -0.000000000407 -1121.12774099414 -0.000000000097 -1121.12774099419 -0.000000000051 -1121.12774099417 0.000000000021 -1121.12774099 20 1.117500265395e+03 -4.971398417275e+03 1.563575827061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50745558e-02 -7.37827502e-01 -6.78763057e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.046427339 -0.001332886 0.006347402 0.011909027 -0.003183178 0.011631176 0.011763006 0.024004839 0.014743792 -0.018131326 -0.028341475 -0.010943293 0.005987891 -0.008761544 -0.005086886 -0.014246725 -0.011549309 0.002686281 -0.028974618 0.021427386 -0.000783393 -0.006524339 -0.006012447 -0.007739894 -0.001407356 0.006977565 -0.006331488 0.004719631 -0.003399364 -0.006774366 -0.000962172 -0.008891734 0.003036466 -0.001943566 0.008242535 -0.001215626 0.002458095 0.004224093 0.003845071 0.000205119 -0.008986989 0.001995255 0.002341186 0.007349947 -0.000326509 -0.026875429 0.001624873 -0.004549407 0.008543325 -0.001874220 0.002004317 -0.002556495 0.003683109 0.003173798 0.008308500 0.002240680 -0.003916240 -0.003765311 -0.004556420 -0.001848607 -0.004470359 -0.002613921 0.000585370 -0.004907056 0.003494165 -0.002363020 0.003544306 -0.003540437 0.002174792 0.004014115 0.003453504 -0.000637345 0.003263908 0.003963262 0.000331417 -0.006373012 0.000262011 0.004076817 0.003043005 -0.002964146 -0.003633212 0.004609312 0.005060102 -0.000482670 0.046427339 0.009986843 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1121.14262424291 -1121.14271515369 -0.000090910773 -1121.14271147334 0.000003680351 -1121.14271643528 -0.000004961949 -1121.14266412668 0.000052308608 -1121.14266415929 -0.000000032611 -1121.14266429187 -0.000000132587 -1121.14266450862 -0.000000216746 -1121.14266454739 -0.000000038772 -1121.14266454778 -0.000000000389 -1121.14266454786 -0.000000000075 -1121.14266454788 -0.000000000023 -1121.14266455 12 1.116677480402e+03 -4.941556434436e+03 1.549152604159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 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 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 -100.705484 -14.043365 -14.027513 -13.997188 -13.978281 -13.956238 -10.019463 -9.983439 -9.970838 -9.968739 -9.967378 -9.929938 -9.929603 -9.925887 -9.925832 -9.885145 -9.184485 -7.010244 -6.996494 -6.996211 -0.936808 -0.868704 -0.848352 -0.813591 -0.793409 -0.779828 -0.757825 -0.701101 -0.681344 -0.663489 -0.599499 -0.586865 -0.569187 -0.559723 -0.518429 -0.508654 -0.495966 -0.474831 -0.448842 -0.441147 -0.421545 -0.416980 -0.414846 -0.400377 -0.399640 -0.382619 -0.361359 -0.355091 -0.349927 -0.339975 -0.332294 -0.319874 -0.318270 -0.299179 -0.271721 -0.260701 -0.248639 -0.243334 -0.213988 -0.199893 -0.181692 -0.173609 -0.062544 -0.058497 -0.020134 -0.017401 0.049105 0.058201 0.071725 0.082737 0.084160 0.098169 0.100444 0.116458 0.120513 0.124539 0.131843 0.143579 0.147609 0.148980 0.156284 0.167399 0.176028 0.186641 0.204740 0.208340 0.217755 0.224866 0.236867 0.244141 0.255184 0.265459 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15.956562 15.957082 15.960405 15.954880 15.954797 15.954158 15.954929 15.955973 21.398108 20.479111 20.497579 20.497547 1.799495 1.896963 1.915351 1.896720 2.047857 2.069030 2.288343 1.604867 1.930242 1.726680 1.753713 1.556277 1.526959 1.689874 1.367096 1.474532 1.502975 1.423033 1.426559 1.752949 1.444617 1.353603 1.659070 1.260696 1.314081 1.360997 1.103105 1.523515 1.519216 1.374882 1.391298 1.202206 1.373203 1.629313 2.379975 1.898235 1.204975 1.831409 1.741478 1.821361 1.843974 1.772473 1.596384 1.465808 2.001972 2.597825 2.068723 1.460528 1.719984 1.494038 1.508111 1.376404 1.333422 1.147080 1.762267 1.419502 1.335274 1.404890 1.298707 1.377189 1.541903 1.419766 1.047212 1.536054 1.830840 1.654202 1.503603 1.637383 1.542843 1.415871 1.378522 1.475067 1.430368 1.711663 1.504155 1.300099 1.430383 1.751764 1.594942 1.552726 1.684256 1.557255 1.860228 1.772361 1.595671 1.878633 2.182568 2.232191 2.204312 1.896937 2.226272 2.181202 1.958707 2.239321 2.036539 1.947931 2.098102 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74383 1.22402 0.97456 1.01044 1.08752 0.92785 1.78206 1.80324 1.80226 0.22891 0.22731 0.22789 0.66014 0.92909 0.91119 0.57084 0.97174 0.97568 1.15912 0.83109 0.81037 0.73679 0.94263 0.98435 1.16940 0.08823 0.13628 0.41220 1.15969 0.83046 0.87234 0.74030 0.91830 1.00426 1.01910 0.06732 0.17299 0.27254 1.15964 0.83048 0.87224 0.72871 0.96806 1.03486 0.96213 0.10567 0.27838 0.22605 1.15905 0.83135 0.81977 0.73246 1.02742 1.02618 1.10500 0.23713 0.28315 0.40306 1.15906 0.83137 0.82037 0.72506 1.01006 1.03130 1.11425 0.27523 0.24579 0.39761 1.17449 0.81402 0.74313 0.61119 0.85242 0.79297 0.89209 0.09428 0.06622 0.14904 1.17438 0.81412 0.76157 0.33068 0.81787 0.93714 0.81888 -0.11256 -0.11719 0.16090 1.17426 0.81428 0.72870 0.67610 0.91952 0.91141 0.87684 0.21298 0.20419 0.15375 1.17442 0.81436 0.78156 0.17348 0.89088 0.82608 0.81525 0.06546 0.12618 0.12081 1.17436 0.81408 0.75112 0.53434 0.91897 0.91994 0.78376 0.07409 0.16913 0.22675 1.17435 0.81406 0.75074 0.54333 0.91081 0.91914 0.79445 0.03570 0.16825 0.24638 1.17444 0.81440 0.78062 0.24110 0.84393 0.87739 0.80860 0.05440 0.21121 0.20642 1.17439 0.81409 0.75335 0.52785 0.91344 0.91689 0.78508 0.00150 0.08856 0.22384 1.17438 0.81407 0.75265 0.53268 0.92052 0.91607 0.77983 0.04440 0.06779 0.20439 1.17448 0.81402 0.74802 0.65257 0.74831 0.94251 0.84722 -0.04235 0.00733 0.23002 0.51901 0.23701 0.50724 0.25086 0.51183 0.28314 0.50878 0.25469 0.51276 0.21028 0.51524 0.23627 0.51139 0.23272 0.51146 0.23295 0.48911 0.17116 0.48648 0.17460 0.49017 0.18631 0.49051 0.18853 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 Cl N N N N N C C C C C C C C C C H H H H H H H H H H H H -0.058567 -0.270450 -0.057295 -0.166214 -0.624579 -0.610099 -0.189838 0.414198 -0.672030 0.211531 -0.366537 -0.357214 -0.012508 -0.198973 -0.206795 -0.122134 0.243979 0.241901 0.205034 0.236527 0.276953 0.248494 0.255892 0.255594 0.339724 0.338919 0.323524 0.320962 0.00000 -2.65782060e-01 -6.88839620e-01 -7.61246934e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6756 -1.7509 -1.9349 2.6955 -108.2168 -90.1471 -100.9138 4.6853 -4.1186 -0.6503 -8.4576 9.6121 -1.1546 4.6853 -4.1186 -0.6503 -226.3566 -21.5557 -12.5155 -21.8656 -15.8352 24.9854 -43.8366 -15.0094 -16.8221 0.1237 -5401.3894 -833.1813 -427.7607 138.3070 -280.7680 69.3182 29.3486 -73.0744 32.2098 -1008.9039 -956.6108 -202.5471 -40.9107 1.2900 16.8027 0 -1121.1426645 9.832E-9 1.051E-4 -6.2880057,7.1463971,-0.8583913,3.4834006,-3.0620839,-0.4835179 C01 [X(C10H12Cl1N5)] -0.2657821 -0.6888396 -0.7612469 @ -0.000103106 0.000002397 -0.000017015 -0.000099891 0.000085824 0.000057524 0.000085957 0.000255582 0.000256466 -0.000094223 -0.000142755 0.000113008 0.000115240 -0.000172006 0.000102470 -0.000135279 -0.000059119 0.000061378 0.000029483 0.000021528 0.000014005 0.000112824 -0.000038686 -0.000032176 -0.000061128 0.000057356 -0.000060466 0.000061450 -0.000015565 -0.000166978 0.000142487 -0.000114071 0.000066727 -0.000030742 0.000070938 0.000026388 -0.000211344 0.000016719 -0.000499576 -0.000200177 0.000013558 -0.000053365 -0.000108424 -0.000082552 0.000015930 0.000353777 0.000062462 0.000024499 0.000075740 0.000014511 0.000025514 -0.000013469 0.000004124 0.000037923 0.000030061 -0.000016633 -0.000002281 -0.000009731 -0.000027908 0.000014734 0.000007711 0.000019642 0.000003342 0.000008816 -0.000000147 -0.000006746 0.000023262 -0.000018363 0.000031271 0.000035404 0.000022351 -0.000007097 -0.000034024 0.000065938 -0.000077296 -0.000089565 0.000004250 -0.000010398 0.000047215 -0.000044553 0.000051189 0.000061675 0.000015177 0.000031025 225.5934999999999 AuxInfo=1/0/N:9,14,15,11,12,7,16,8,13,10,1,6,5,3,4,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.2,15.2/rA:28ClNN2N2NNCC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s2s3;s2;s7;s2s4s5;s8;s8;s3s4s6;s11;s12;s1s14s15;s7;s9;s9;s9;s11;s12;s14;s15;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000035510 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H12ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.5934999999999 0 1 AuxInfo=1/0/N:9,14,15,11,12,7,16,8,13,10,1,6,5,3,4,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.2,15.2/rA:28ClNN2N2NNCC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s2s3;s2;s7;s2s4s5;s8;s8;s3s4s6;s11;s12;s1s14s15;s7;s9;s9;s9;s11;s12;s14;s15;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18698.inp" -scrdir="/scratch/" chk=000035510-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 000035510 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000487 0.000104 0.016524 0.004818 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.235830e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1154.5836951308 192 444 192 62 62 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 28 28 28 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 0 225.5934999999999 AuxInfo=1/0/N:9,14,15,11,12,7,16,8,13,10,1,6,5,3,4,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.2,15.2/rA:28ClNN2N2NNCC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s2s3;s2;s7;s2s4s5;s8;s8;s3s4s6;s11;s12;s1s14s15;s7;s9;s9;s9;s11;s12;s14;s15;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.077192 0.000000 8.095277 2.477083 0.000000 8.239054 2.402467 2.453712 0.000000 6.844385 2.393564 4.187681 2.333220 0.000000 9.840397 4.067135 2.351547 2.336235 4.639666 0.000000 6.961038 1.527637 1.465580 2.799793 3.708360 3.651915 0.000000 4.653502 1.424412 3.682283 3.695959 2.928184 5.369237 2.568773 0.000000 7.678824 2.531004 2.481629 3.466961 4.235688 4.373777 1.548449 3.482784 0.000000 6.997338 1.402021 2.807106 1.333887 1.380702 3.522013 2.458217 2.507265 3.195484 0.000000 4.111077 2.484564 4.646661 4.230447 3.028766 5.954057 3.802248 1.426149 4.845667 3.050891 0.000000 4.111731 2.468170 4.362021 4.866234 4.157757 6.381018 3.017068 1.423388 3.569096 3.731212 2.448659 0.000000 8.606492 2.709907 1.326875 1.419878 3.602783 1.381934 2.355789 4.052112 3.188229 2.328286 4.774204 5.033738 0.000000 2.798664 3.772410 5.903376 5.638836 4.267743 7.318317 4.963828 2.465658 5.929316 4.439014 1.409079 2.827571 6.144618 0.000000 2.797596 3.763341 5.678222 6.133554 5.140161 7.668323 4.388713 2.465830 4.941285 4.936325 2.828357 1.411238 6.347625 2.453998 0.000000 1.824660 4.252586 6.322937 6.439141 5.166468 8.062016 5.184006 2.828848 5.952806 5.203181 2.431427 2.430630 6.804207 1.409086 1.406421 0.000000 6.447406 2.108858 2.091649 3.782487 4.489471 4.408330 1.104782 2.581857 2.188023 3.323166 3.804463 2.649692 3.215632 4.750286 3.879994 4.765284 0.000000 8.431479 3.478510 2.694913 4.192285 5.274689 4.562735 2.173056 4.403705 1.103504 4.148239 5.776880 4.344868 3.589530 6.821667 5.658111 6.756406 2.531400 0.000000 7.104733 2.801049 3.449356 4.220902 4.437266 5.411975 2.214082 3.348342 1.105642 3.642687 4.751515 3.075247 4.157840 5.652681 4.341328 5.469912 2.539290 1.796588 0.000000 8.314586 2.801843 2.765110 3.032308 3.877315 4.102044 2.192230 3.943819 1.104554 2.962822 5.188597 4.275504 3.015009 6.373771 5.658539 6.554810 3.104056 1.787028 1.795457 0.000000 4.963957 2.723824 4.659124 3.827040 2.641476 5.537794 4.109682 2.187140 5.245070 2.806846 1.093809 3.443209 4.506690 2.165617 3.921504 3.419992 4.297607 6.184942 5.333926 5.423482 0.000000 4.960022 2.705730 4.169762 4.999799 4.613991 6.349290 2.739003 2.188499 2.905530 4.010597 3.446266 1.093456 5.003343 3.920828 2.162605 3.415862 2.325980 3.546655 2.253426 3.744023 4.357897 0.000000 2.929261 4.657859 6.726827 6.267725 4.791172 7.926433 5.911150 3.457058 6.939093 5.127433 2.176508 3.921428 6.846101 1.093955 3.443359 2.178091 5.730445 7.844578 6.707075 7.322810 2.496027 5.014696 0.000000 2.929296 4.643860 6.378223 7.040819 6.116318 8.494743 5.043604 3.456396 5.395661 5.874502 3.922089 2.178184 7.168237 3.444015 1.093743 2.176033 4.426059 5.985674 4.662500 6.191409 5.015143 2.490586 4.344989 0.000000 6.132898 2.625003 4.806462 3.258728 1.016792 5.561394 4.047457 2.696185 4.469051 2.103309 2.698939 3.755234 4.427733 3.730396 4.564986 4.535541 4.686080 5.560708 4.418305 4.222566 2.558505 4.299587 4.270038 5.513286 0.000000 7.714019 3.298048 4.728072 2.489091 1.017258 4.689995 4.482909 3.928968 4.941421 2.050380 3.902702 5.174968 3.891461 5.100668 6.138792 6.089626 5.345643 5.932363 5.235830 4.409500 3.325851 5.608396 5.488846 7.119702 1.766174 0.000000 10.317199 4.586308 3.257575 2.464838 4.643940 1.015160 4.428894 5.871174 5.095812 3.757250 6.301479 6.999789 2.073786 7.681567 8.264360 8.547245 5.256497 5.382162 6.094555 4.663135 5.739000 7.049913 8.197818 9.147955 5.632429 4.474804 0.000000 10.337084 4.695484 2.564645 3.275430 5.568916 1.015707 4.008077 5.955382 4.708827 4.371151 6.604848 6.844854 2.077107 7.922946 8.120682 8.583944 4.601011 4.671657 5.787159 4.573646 6.258975 6.729762 8.556221 8.882796 6.453345 5.681764 1.773792 0.000000 C10H12ClN5 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 0 225.5934999999999 AuxInfo=1/0/N:9,14,15,11,12,7,16,8,13,10,1,6,5,3,4,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.2,15.2/rA:28ClNN2N2NNCC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s2s3;s2;s7;s2s4s5;s8;s8;s3s4s6;s11;s12;s1s14s15;s7;s9;s9;s9;s11;s12;s14;s15;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2089252 0.2183055 0.2027805 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= 7750 NPrTT= 39152 LenC2= 6957 LenP2D= 23234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.41D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 28 MxSgA2= 28. 1 Closed 1 0 1 -1120.83412747642 -1120.82603545513 0.008092021286 -1121.03333090335 -0.207295448226 -1121.08983406976 -0.056503166409 -1121.13937320904 -0.049539139281 -1121.14206180093 -0.002688591887 -1121.14254247008 -0.000480669151 -1121.14265586234 -0.000113392256 -1121.14267117445 -0.000015312113 -1121.14266673187 0.000004442578 -1121.14266639922 0.000000332654 -1121.14266700310 -0.000000603881 -1121.14266715186 -0.000000148758 -1121.14266717656 -0.000000024706 -1121.14266717817 -0.000000001610 -1121.14266717832 -0.000000000149 -1121.14266717832 0.000000000001 -1121.14266718 17 1.116677478347e+03 -4.941556500056e+03 1.549152659400e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255496. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.26D-15 1.15D-09 XBig12= 5.70D+02 1.12D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.26D-15 1.15D-09 XBig12= 1.01D+02 1.85D+00. 84 vectors produced by pass 2 Test12= 9.26D-15 1.15D-09 XBig12= 7.19D-01 1.58D-01. 84 vectors produced by pass 3 Test12= 9.26D-15 1.15D-09 XBig12= 9.30D-04 4.17D-03. 65 vectors produced by pass 4 Test12= 9.26D-15 1.15D-09 XBig12= 1.80D-07 3.24D-05. 8 vectors produced by pass 5 Test12= 9.26D-15 1.15D-09 XBig12= 1.34D-11 3.71D-07. 2 vectors produced by pass 6 Test12= 9.26D-15 1.15D-09 XBig12= 2.12D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 411 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.035 -7.176 141.060 -8.322 0.973 91.731 451.873 -25.733 287.030 -17.810 -3.212 154.011 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1616S Fri May 5 14:07:15 2017 -100.70548 -14.04337 -14.02751 -13.99719 -13.97828 -13.95624 -10.01946 -9.98344 -9.97084 -9.96874 -9.96738 -9.92994 -9.92960 -9.92589 -9.92583 -9.88515 -9.18448 -7.01024 -6.99649 -6.99621 -0.93681 -0.86870 -0.84835 -0.81359 -0.79341 -0.77983 -0.75782 -0.70110 -0.68134 -0.66349 -0.59950 -0.58686 -0.56919 -0.55972 -0.51843 -0.50865 -0.49597 -0.47483 -0.44884 -0.44115 -0.42155 -0.41698 -0.41485 -0.40038 -0.39964 -0.38262 -0.36136 -0.35509 -0.34993 -0.33998 -0.33229 -0.31987 -0.31827 -0.29918 -0.27172 -0.26070 -0.24864 -0.24333 -0.21399 -0.19989 -0.18169 -0.17361 -0.06254 -0.05850 -0.02013 -0.01740 0.04911 0.05820 0.07173 0.08274 0.08416 0.09817 0.10045 0.11646 0.12051 0.12454 0.13184 0.14358 0.14761 0.14897 0.15628 0.16740 0.17602 0.18664 0.20474 0.20834 0.21776 0.22487 0.23687 0.24413 0.25519 0.26545 0.27710 0.28387 0.28976 0.29952 0.32078 0.32256 0.32658 0.33224 0.34341 0.35316 0.36152 0.36574 0.37207 0.37663 0.38313 0.39142 0.39782 0.39992 0.41114 0.41966 0.42215 0.43005 0.43950 0.44160 0.45324 0.46995 0.48865 0.49426 0.50639 0.52598 0.53374 0.54990 0.56069 0.58076 0.58629 0.60332 0.60758 0.61672 0.63618 0.66436 0.68201 0.68371 0.70082 0.71601 0.72223 0.73596 0.77180 0.77509 0.79023 0.81989 0.85249 0.86880 0.86996 0.90265 0.91960 0.92771 0.94752 0.95009 0.96150 0.98118 0.99927 1.02084 1.02812 1.05725 1.07614 1.10103 1.11058 1.12059 1.13971 1.18894 1.20094 1.25808 1.27211 1.34347 1.35271 1.39580 1.44857 1.48638 1.50567 1.53990 5.87263 5.90382 5.90753 8.80178 22.26815 22.41350 22.46507 22.51256 22.54890 22.55625 22.60913 22.63287 22.67956 22.75735 31.44879 31.47519 31.53984 31.56919 31.58028 217.70330 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 Cl N N N N N C C C C C C C C C C H H H H H H H H H H H H -0.058560 -0.270418 -0.057285 -0.166207 -0.624545 -0.610104 -0.189856 0.414230 -0.672056 0.211440 -0.366567 -0.357198 -0.012488 -0.198968 -0.206808 -0.122133 0.243971 0.241906 0.205038 0.236542 0.276967 0.248492 0.255886 0.255593 0.339721 0.338916 0.323526 0.320966 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 Cl N N N N N C C C C C C C C C C -0.058560 -0.270418 -0.057285 -0.166207 0.054092 0.034389 0.054115 0.414230 0.011430 0.211440 -0.089600 -0.108706 -0.012488 0.056918 0.048785 -0.122133 0.00000 2.73277035e-01 -6.79877894e-01 7.66555506e-01 2.57034861e+02 -7.17570517e+00 1.41060128e+02 -8.32171096e+00 9.73357847e-01 9.17313248e+01 -8.8102 -4.2542 -0.0020 -0.0019 0.0008 10.1382 40.5495 59.2219 77.8010 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.4823 59.2129 77.7987 129.7573 141.3908 157.2411 194.3766 227.7114 234.4038 242.2586 308.8295 327.2410 348.4001 384.7793 397.9401 407.4202 425.0476 447.6770 466.3613 488.5165 513.7730 523.0681 528.2256 552.3136 601.5598 624.5395 669.6739 702.2388 703.6219 727.2501 733.8195 814.0833 825.2247 842.8152 883.5497 937.6257 941.5556 958.8795 979.6804 992.8285 1032.4745 1063.4057 1076.5734 1100.2910 1119.7738 1122.5006 1186.8529 1196.1561 1284.1533 1296.9341 1317.0967 1326.3144 1357.3015 1375.7912 1396.6037 1405.5588 1444.9576 1458.3361 1470.8117 1480.2735 1545.1571 1570.1633 1576.2168 1600.2033 1614.6043 1624.6949 2984.8479 3025.5403 3082.7615 3099.6651 3155.2554 3158.0047 3173.9297 3178.5220 3546.2188 3568.8764 3700.5771 3729.7311 6.4556 4.2700 5.2625 5.0731 4.2857 5.8509 5.7572 1.6729 2.6730 3.3414 3.5732 4.4201 3.4775 1.1883 2.2783 2.3154 1.8494 4.3445 3.3333 2.8297 1.4799 1.3659 1.9777 3.4034 5.6827 6.9108 8.3390 4.7254 3.8054 7.5591 4.4298 1.3265 1.4523 4.0903 2.3746 2.0242 2.2311 1.3531 2.0251 3.8540 2.1100 2.6630 2.6243 2.4138 1.3918 2.0270 1.3345 2.1792 3.7251 1.2798 1.2476 1.4580 5.2987 1.2479 4.2065 3.5127 2.7626 1.0559 1.1504 2.4297 2.3234 2.1608 3.6084 5.3778 2.4894 2.2834 1.0354 1.0877 1.0997 1.0998 1.0883 1.0880 1.0966 1.0972 1.0445 1.0439 1.1053 1.1058 0.0062 0.0088 0.0188 0.0503 0.0505 0.0852 0.1282 0.0511 0.0865 0.1155 0.2008 0.2789 0.2487 0.1037 0.2126 0.2264 0.1969 0.5130 0.4271 0.3979 0.2302 0.2202 0.3251 0.6117 1.2116 1.5882 2.2034 1.3730 1.1100 2.3555 1.4054 0.5180 0.5827 1.7119 1.0922 1.0485 1.1653 0.7330 1.1452 2.2382 1.3252 1.7743 1.7920 1.7217 1.0283 1.5048 1.1075 1.8370 3.6193 1.2683 1.2752 1.5112 5.7514 1.3917 4.8341 4.0888 3.3984 1.3231 1.4662 3.1368 3.2683 3.1388 5.2820 8.1134 3.8237 3.5512 5.4353 5.8664 6.1577 6.2260 6.3835 6.3932 6.5085 6.5313 7.7392 7.8339 8.9178 9.0633 0.2162 2.0355 0.1999 0.9706 0.6477 0.8526 4.9038 1.1872 0.1525 0.2588 5.7271 2.8518 15.7103 206.6314 53.1549 60.9000 60.4112 67.3278 57.8910 1.9287 35.1766 34.4057 42.0452 5.3222 15.1084 1.0644 17.3958 29.3837 0.9476 14.3516 4.8446 22.0201 45.4356 36.6073 10.4362 3.1861 1.3337 0.8620 11.4134 28.7109 13.4274 26.2746 39.4015 11.5714 14.4698 0.5267 7.0283 25.2286 227.8176 2.9527 26.7218 14.3080 16.3777 30.7391 261.5248 37.7639 211.5374 31.6994 30.7077 284.2672 299.9423 114.3438 26.2200 114.6774 599.1823 343.9773 19.5823 17.0654 39.3291 18.1319 3.6280 5.1082 5.4186 1.3105 64.4639 95.4834 47.2128 41.1116 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 0.01 0.20 0.00 -0.04 -0.17 0.11 0.01 0.04 0.01 0.00 0.04 -0.08 -0.04 -0.15 0.20 0.07 0.26 0.02 -0.02 -0.08 0.00 -0.01 -0.15 -0.12 -0.03 -0.03 -0.02 -0.02 -0.09 -0.04 -0.01 -0.08 0.02 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