Gaussian 09 GINC-KIMIK2123 CBGUSER 000035277 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 397.47449999999986 0 1 AuxInfo=1/0/N:21,19,16,18,20,15,11,13,14,12,17,5,1,2,3,4,10,8,7,9,6/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.2,19.2,20.2/rA:28ClClClClClSN2N2N2NC3C3C3C3C3C3CC3C3C3CHHHHHHH/rB:;;;;;;;;;s6;s6s7s9;s7s8;s8s9s10;s1s11;s11;s2s3s4s13;s15;s16;s5s18s19;s10;s16;s10;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23728.inp" -scrdir="/scratch/" chk=000035277.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035277 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 35 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 3 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 13 15 16 16 18 18 19 19 21 21 21 15 17 17 17 20 11 12 12 13 13 14 12 14 14 21 23 15 16 17 18 19 22 20 24 20 25 26 27 28 1.7302 1.8107 1.8087 1.81 1.7212 1.7917 1.7851 1.3407 1.3427 1.3428 1.3427 1.3406 1.3428 1.4118 1.4295 1.0131 1.395 1.3949 1.4907 1.3948 1.3948 1.0876 1.3949 1.0882 1.3948 1.087 1.0944 1.0949 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 13 12 14 14 21 6 6 15 6 6 7 7 7 8 8 8 9 1 1 11 11 11 19 2 2 2 3 3 4 15 15 20 16 16 20 5 5 18 10 10 10 26 26 27 6 7 8 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 19 19 19 20 20 20 21 21 21 21 21 21 12 13 14 14 21 23 23 15 16 16 7 9 9 8 17 17 9 10 10 11 18 18 19 22 22 3 4 13 4 13 13 20 24 24 20 25 25 18 19 19 26 27 28 27 28 28 100.9696 113.1916 113.3726 113.1903 122.839 117.0306 120.1303 122.8459 117.1485 120.0057 116.5087 116.5034 126.9879 126.6265 116.6787 116.6948 126.6312 116.7027 116.6661 122.5551 117.4537 119.9912 119.9956 121.3343 118.67 105.5598 107.8686 110.8319 105.777 115.7431 110.6193 120.0031 120.2029 119.794 120.0039 119.2044 120.7916 120.0209 119.9785 120.0005 109.8358 111.2583 111.2539 107.6726 107.6699 109.017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 13 13 12 12 14 14 13 13 14 14 12 12 21 21 23 23 14 14 14 23 23 23 6 6 16 16 6 6 15 15 7 7 7 8 8 8 1 1 11 11 11 11 22 22 15 15 24 24 16 16 25 25 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 11 11 12 12 12 12 13 13 13 13 14 14 12 12 14 14 14 14 14 14 21 21 21 21 21 21 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 15 16 7 9 6 9 8 17 7 17 9 10 6 7 8 10 8 9 8 9 26 27 28 26 27 28 1 18 1 18 19 22 19 22 2 3 4 2 3 4 20 24 20 24 20 25 20 25 5 19 5 19 5 18 5 18 -90.0466 89.9995 29.9992 -149.9875 -179.9675 0.0176 -0.0142 179.962 0.0152 -179.961 -0.0197 -179.9832 179.9637 -0.0213 0.0225 179.9859 -0.0826 179.9503 -179.9957 0.0371 -179.9873 60.8936 -60.8742 -0.0768 -119.1959 119.0363 0.0201 -179.949 179.9727 0.0036 179.9456 -0.0583 -0.0096 179.9864 -119.9714 0.1679 120.4291 60.0072 -179.8535 -59.5923 -179.9679 0.0521 0.0028 -179.9772 0.0093 -179.9958 -179.9868 0.0081 179.9334 -0.0031 -0.0865 179.977 -179.9395 -0.0029 0.0657 -179.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 168 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= 13530 NPrTT= 64717 LenC2= 10731 LenP2D= 31513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.85D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00535 0.00704 0.01268 0.01375 0.01435 0.01535 0.01766 0.01915 0.02019 0.02145 0.02157 0.02157 0.02157 0.02159 0.02190 0.02293 0.02403 0.02456 0.02648 0.03119 0.05020 0.07579 0.07787 0.10977 0.11758 0.15375 0.15899 0.15984 0.16000 0.16003 0.16017 0.16056 0.19563 0.20984 0.21782 0.22229 0.23101 0.24576 0.24787 0.24997 0.25000 0.25000 0.25000 0.25004 0.25063 0.25092 0.25267 0.25309 0.25447 0.25978 0.26809 0.27098 0.27614 0.29771 0.30887 0.32871 0.33618 0.34243 0.34259 0.34441 0.35018 0.35093 0.35200 0.40852 0.42176 0.42787 0.44317 0.45443 0.46222 0.46264 0.47252 0.47862 0.51637 0.52182 0.56423 0.56565 0.56785 0.58571 RFO step: Lambda=-7.55858547D-08. 1 2 0.00140418 0.00000094 0.00000081 0.00000010 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 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 3.42288 3.53193 3.48111 3.52860 3.43596 3.47049 3.44745 2.59151 2.56509 2.56080 2.60648 2.54912 2.61689 2.57052 2.77644 1.92944 2.67161 2.67162 2.90388 2.66269 2.66769 2.06724 2.66073 2.06432 2.66015 2.06517 2.08150 2.08566 2.08570 1.76280 1.98748 1.99872 1.99986 2.15237 2.02178 2.10901 2.14487 2.06493 2.07197 2.07510 2.00468 2.20341 2.20815 2.06109 2.01395 2.16873 2.06896 2.04549 2.11235 2.05118 2.11962 2.11436 2.07725 2.09152 1.89672 1.89601 1.90039 1.89775 1.96911 1.90265 2.06230 2.10541 2.11547 2.06549 2.10871 2.10895 2.06907 2.08157 2.13254 1.89652 1.93599 1.93674 1.90800 1.90760 1.87872 -1.33162 1.86793 -0.04929 3.09591 3.13846 -0.00720 0.00618 -3.13738 -0.00057 -3.14024 -0.00504 3.13901 3.14010 0.00243 0.00418 -3.13984 0.00417 -3.13515 3.13704 -0.00227 3.13370 1.03583 -1.05165 0.00125 -2.09662 2.09908 0.05621 -3.09569 3.13962 -0.01228 3.08932 -0.06277 0.00321 3.13432 -2.09493 0.01232 2.12244 1.04492 -3.13102 -1.02090 -3.13878 0.00237 0.01278 -3.12926 0.00488 3.13755 -3.12614 0.00653 3.13856 -0.00432 -0.00258 3.13772 3.13596 -0.00434 0.00328 -3.13701 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00002 -0.00001 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00001 0.00003 -0.00007 -0.00005 -0.00002 0.00000 0.00004 -0.00003 0.00003 -0.00004 -0.00011 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00003 0.00004 0.00000 0.00005 0.00001 0.00000 0.00002 0.00004 0.00001 0.00001 -0.00006 -0.00002 0.00003 0.00000 -0.00004 0.00000 0.00003 0.00005 -0.00005 0.00000 -0.00007 0.00004 0.00003 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00005 0.00003 0.00000 -0.00007 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00045 0.00041 0.00103 0.00049 -0.00043 0.00018 0.00018 -0.00017 -0.00023 0.00012 -0.00006 0.00024 0.00017 -0.00042 0.00036 0.00006 -0.00015 0.00013 -0.00015 0.00013 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 0.00004 -0.00009 0.00008 -0.00005 0.00002 -0.00005 -0.00001 -0.00009 -0.00004 -0.00008 -0.00012 -0.00035 -0.00039 -0.00044 -0.00007 0.00001 0.00006 0.00013 0.00007 0.00000 0.00014 0.00008 0.00004 0.00000 -0.00003 -0.00008 -0.00010 -0.00006 -0.00004 0.00000 -0.00003 0.00019 0.00000 0.00009 -0.00006 -0.00003 0.00007 0.00004 0.00003 -0.00006 0.00001 -0.00003 0.00008 0.00009 -0.00002 0.00002 0.00009 0.00003 0.00002 -0.00009 -0.00005 0.00001 -0.00004 0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00007 0.00005 0.00002 0.00000 0.00007 -0.00009 0.00001 0.00014 -0.00005 -0.00010 0.00009 -0.00004 -0.00004 -0.00003 0.00005 -0.00002 0.00000 0.00005 -0.00006 -0.00015 0.00013 0.00002 0.00006 -0.00006 0.00000 0.00007 -0.00012 -0.00025 -0.00001 0.00009 0.00022 0.00006 -0.00003 -0.00003 0.00001 -0.00005 0.00004 -0.00003 0.00008 -0.00006 0.00002 0.00002 0.00003 0.00001 -0.00004 -0.00005 0.00071 0.00088 -0.00078 -0.00068 -0.00024 -0.00035 0.00039 -0.00061 -0.00007 0.00091 -0.00035 0.00019 -0.00012 -0.00001 0.00039 -0.00015 -0.00003 0.00047 -0.00062 -0.00011 -0.00095 -0.00099 -0.00097 -0.00034 -0.00038 -0.00035 0.00001 0.00021 -0.00016 0.00004 -0.00017 -0.00001 -0.00001 0.00014 0.00269 0.00267 0.00286 0.00180 0.00178 0.00196 0.00016 0.00007 -0.00003 -0.00012 -0.00002 0.00009 -0.00018 -0.00007 -0.00003 -0.00001 0.00006 0.00008 0.00006 0.00003 -0.00005 -0.00008 -0.00003 0.00018 -0.00005 0.00010 -0.00003 -0.00010 0.00002 0.00002 0.00003 -0.00002 -0.00003 0.00000 0.00004 -0.00002 -0.00002 0.00002 0.00008 0.00007 0.00001 -0.00006 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00003 0.00000 0.00003 0.00004 -0.00001 0.00003 -0.00008 0.00004 0.00020 -0.00010 -0.00010 0.00002 0.00000 -0.00002 -0.00005 0.00003 0.00002 -0.00001 0.00005 -0.00005 -0.00017 0.00014 0.00003 0.00007 -0.00005 -0.00001 0.00006 -0.00007 -0.00022 -0.00002 0.00002 0.00022 0.00006 -0.00003 -0.00002 0.00000 -0.00004 0.00004 -0.00002 0.00007 -0.00005 0.00001 0.00002 0.00003 0.00001 -0.00003 -0.00004 0.00116 0.00129 0.00025 -0.00019 -0.00067 -0.00017 0.00057 -0.00078 -0.00029 0.00103 -0.00042 0.00043 0.00005 -0.00043 0.00075 -0.00009 -0.00018 0.00061 -0.00077 0.00002 -0.00090 -0.00093 -0.00092 -0.00028 -0.00032 -0.00030 0.00005 0.00012 -0.00008 -0.00001 -0.00014 -0.00006 -0.00003 0.00005 0.00265 0.00259 0.00273 0.00145 0.00139 0.00153 0.00010 0.00008 0.00003 0.00001 0.00004 0.00009 -0.00004 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00005 -0.00003 -0.00009 -0.00007 3.42285 3.53211 3.48106 3.52870 3.43593 3.47039 3.44748 2.59153 2.56513 2.56078 2.60646 2.54912 2.61694 2.57050 2.77642 1.92946 2.67169 2.67169 2.90390 2.66263 2.66768 2.06726 2.66074 2.06434 2.66017 2.06518 2.08151 2.08568 2.08573 1.76281 1.98751 1.99876 1.99985 2.15240 2.02169 2.10905 2.14507 2.06483 2.07186 2.07511 2.00468 2.20339 2.20810 2.06112 2.01396 2.16872 2.06902 2.04544 2.11218 2.05131 2.11965 2.11443 2.07720 2.09151 1.89678 1.89594 1.90017 1.89773 1.96913 1.90287 2.06236 2.10538 2.11544 2.06549 2.10866 2.10899 2.06906 2.08163 2.13249 1.89653 1.93601 1.93677 1.90801 1.90757 1.87868 -1.33046 1.86922 -0.04903 3.09573 3.13779 -0.00737 0.00675 -3.13816 -0.00086 -3.13921 -0.00545 3.13943 3.14015 0.00200 0.00492 -3.13992 0.00399 -3.13454 3.13628 -0.00226 3.13280 1.03490 -1.05257 0.00096 -2.09694 2.09878 0.05626 -3.09557 3.13954 -0.01229 3.08917 -0.06283 0.00319 3.13437 -2.09228 0.01491 2.12517 1.04636 -3.12964 -1.01937 -3.13868 0.00245 0.01281 -3.12925 0.00492 3.13764 -3.12618 0.00654 3.13857 -0.00434 -0.00256 3.13772 3.13591 -0.00436 0.00319 -3.13708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000012 0.007195 0.001404 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.418383e-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 1 2 3 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 13 15 16 16 18 18 19 19 21 21 21 15 17 17 17 20 11 12 12 13 13 14 12 14 14 21 23 15 16 17 18 19 22 20 24 20 25 26 27 28 1.8113 1.869 1.8421 1.8673 1.8182 1.8365 1.8243 1.3714 1.3574 1.3551 1.3793 1.3489 1.3848 1.3603 1.4692 1.021 1.4138 1.4138 1.5367 1.409 1.4117 1.0939 1.408 1.0924 1.4077 1.0928 1.1015 1.1037 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 13 12 14 14 21 6 6 15 6 6 7 7 7 8 8 8 9 1 1 11 11 11 19 2 2 2 3 3 4 15 15 20 16 16 20 5 5 18 10 10 10 26 26 27 6 7 8 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 19 19 19 20 20 20 21 21 21 21 21 21 12 13 14 14 21 23 23 15 16 16 7 9 9 8 17 17 9 10 10 11 18 18 19 22 22 3 4 13 4 13 13 20 24 24 20 25 25 18 19 19 26 27 28 27 28 28 101.0012 113.8742 114.5183 114.5835 123.3215 115.8392 120.8374 122.8921 118.3117 118.7151 118.8942 114.8596 126.2458 126.5175 118.0916 115.3908 124.259 118.5429 117.198 121.0286 117.5237 121.4452 121.1441 119.0179 119.8353 108.6741 108.6334 108.8843 108.733 112.8219 109.0137 118.1613 120.6313 121.2074 118.3441 120.8199 120.834 118.5492 119.2649 122.1858 108.6629 110.9238 110.967 109.3205 109.2975 107.6426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 13 13 12 12 14 14 13 13 14 14 12 12 21 21 23 23 14 14 14 23 23 23 6 6 16 16 6 6 15 15 7 7 7 8 8 8 1 1 11 11 11 11 22 22 15 15 24 24 16 16 25 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 11 11 12 12 12 12 13 13 13 13 14 14 12 12 14 14 14 14 14 14 21 21 21 21 21 21 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 15 16 7 9 6 9 8 17 7 17 9 10 6 7 8 10 8 9 8 9 26 27 28 26 27 28 1 18 1 18 19 22 19 22 2 3 4 2 3 4 20 24 20 24 20 25 20 25 5 19 5 19 5 18 5 -76.2962 107.0246 -2.8241 177.3828 179.8204 -0.4124 0.354 -179.7586 -0.0324 -179.9225 -0.2886 179.8518 179.9146 0.1391 0.2392 -179.8994 0.2388 -179.6308 179.7393 -0.1303 179.5479 59.3487 -60.2549 0.0715 -120.1277 120.2687 3.2205 -177.3701 179.8869 -0.7038 177.0047 -3.5962 0.1841 179.5832 -120.0306 0.7058 121.6067 59.8693 -179.3943 -58.4934 -179.8386 0.1358 0.7321 -179.2935 0.2794 179.7685 -179.1148 0.3742 179.8262 -0.2478 -0.148 179.778 179.6771 -0.2484 0.1881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 397.47449999999986 AuxInfo=1/0/N:21,19,16,18,20,15,11,13,14,12,17,5,1,2,3,4,10,8,7,9,6/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.2,19.2,20.2/rA:28ClClClClClSN2N2N2NC3C3C3C3C3C3CC3C3C3CHHHHHHH/rB:;;;;;;;;;s6;s6s7s9;s7s8;s8s9s10;s1s11;s11;s2s3s4s13;s15;s16;s5s18s19;s10;s16;s10;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.581744 0.000000 4.193967 2.882192 0.000000 5.894228 2.926751 2.885728 0.000000 5.365775 7.469157 5.852327 8.670080 0.000000 3.298184 6.256541 5.213562 6.257964 6.300891 0.000000 3.555626 3.718333 2.910948 3.718314 6.323213 2.668426 0.000000 5.822814 3.125577 4.036552 3.116343 8.386630 4.461398 2.399470 0.000000 5.165923 5.104067 5.218032 5.099162 8.070204 2.668258 2.399491 2.399450 0.000000 7.267882 5.223499 6.329039 5.213193 10.002466 5.011834 4.092837 2.345134 2.344782 0.000000 2.745422 5.981326 4.565522 6.401638 4.510766 1.791722 2.881099 5.114197 3.950912 6.204175 0.000000 3.913121 4.755458 4.248185 4.753887 6.869019 1.785084 1.340725 2.676314 1.340609 3.534325 2.759351 0.000000 4.695004 2.724073 2.799181 2.719977 7.212842 3.889357 1.342737 1.342812 2.681060 3.538153 4.178142 2.240174 0.000000 5.931179 4.342139 5.037428 4.334243 8.691529 3.889279 2.681010 1.342670 1.342801 1.411827 4.928785 2.240114 2.244193 0.000000 1.730223 6.136946 4.109872 6.255249 4.000367 2.804927 3.271020 5.666314 4.889512 7.085118 1.395003 3.576132 4.520632 5.726194 0.000000 4.031278 6.137669 5.151281 7.141203 3.999927 2.727024 3.646237 5.608825 4.496883 6.589040 1.394860 3.503251 4.770908 5.407410 2.416160 0.000000 5.067566 1.810723 1.808676 1.809959 7.138031 5.079061 2.412956 2.413226 4.171718 4.758295 4.969898 3.609365 1.490658 3.612910 4.972199 5.512496 0.000000 2.676614 6.437585 4.316305 6.876927 2.703797 4.092689 4.253498 6.585018 6.067605 8.174845 2.415911 4.756171 5.359077 6.799385 1.394776 2.789753 5.516665 0.000000 4.518944 6.438398 5.317471 7.691645 2.703157 4.039710 4.548432 6.535711 5.755985 7.748951 2.415843 4.701677 5.571897 6.533273 2.789777 1.394777 6.008270 2.415977 0.000000 3.984719 6.583196 4.931841 7.570296 1.721159 4.579980 4.804891 6.976195 6.436488 8.470687 2.789608 5.223036 5.833111 7.153982 2.415971 2.415909 6.010188 1.394904 1.394819 0.000000 8.322807 5.186470 6.766530 5.174435 10.920015 6.335969 5.014224 2.790375 3.680668 1.429524 7.396316 4.734997 4.131686 2.495135 8.185600 7.743294 5.024920 9.195342 8.804024 9.476739 0.000000 4.913590 6.361926 5.823122 7.539527 4.844112 2.856558 3.971136 5.586334 4.260646 6.223386 2.169372 3.550557 4.979563 5.198540 3.410549 1.087557 5.890926 3.877099 2.140956 3.392341 7.404401 0.000000 7.585190 6.150760 7.115497 6.141361 10.380388 5.024292 4.641640 3.247518 2.492693 1.013068 6.389794 3.819140 4.319589 2.078361 7.380078 6.744215 5.638959 8.529633 7.985933 8.798306 2.126912 6.269842 0.000000 2.803725 6.865705 4.446999 7.077588 2.849504 4.962282 4.919509 7.228350 6.894583 8.956139 3.403488 5.558764 5.939931 7.556888 2.157902 3.877911 5.889502 1.088164 3.400739 2.153666 9.919730 4.965218 9.361969 0.000000 5.605902 6.863538 6.077660 8.434478 2.865953 4.872528 5.360269 7.138290 6.388032 8.241384 3.395480 5.464068 6.270819 7.114481 3.876666 2.146242 6.686507 3.406291 1.086963 2.163160 9.253784 2.446913 8.450890 4.305177 0.000000 9.253001 6.221165 7.858803 6.208796 11.873756 7.081231 6.010840 3.864466 4.417239 2.074366 8.252995 5.592739 5.199930 3.390594 9.114604 8.560166 6.119202 10.158880 9.664653 10.410022 1.094404 8.129663 2.314494 10.914797 10.071029 0.000000 8.244811 5.124440 6.555816 4.574300 11.178508 6.631993 5.081731 2.803196 4.064070 2.092231 7.677694 4.975028 4.085972 2.826635 8.309620 8.176148 4.797463 9.330284 9.211707 9.744639 1.094930 7.966149 2.851959 9.959569 9.749482 1.767524 0.000000 8.558436 4.587171 6.557504 5.113055 10.641223 6.631037 5.081818 2.804002 4.063490 2.092219 7.469897 4.974602 4.086533 2.826469 8.258283 7.665103 4.798218 9.140679 8.608652 9.300952 1.094983 7.313973 2.851189 9.872683 8.969536 1.767537 1.783030 0.000000 0.2676478 0.1284944 0.1086689 -88.11626 -14.04709 -14.03450 -14.03317 -14.03269 -10.07711 -10.03609 -10.02268 -10.02234 -9.98376 -9.98096 -9.95923 -9.93720 -9.93654 -9.93479 -9.93086 -9.20354 -9.20191 -9.20151 -9.19892 -9.19812 -7.71971 -7.02898 -7.02852 -7.02812 -7.02504 -7.02463 -7.01545 -7.01471 -7.01352 -7.01310 -7.01303 -7.01262 -7.01078 -7.00999 -7.00950 -7.00911 -5.74292 -5.73700 -5.72895 -1.00117 -0.90802 -0.89365 -0.86226 -0.85832 -0.84380 -0.83091 -0.78592 -0.77141 -0.76649 -0.74944 -0.70002 -0.68600 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72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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4.016311 6.148484 4.960927 7.132820 2.166988 3.885426 5.233954 5.973578 3.421715 1.093935 5.979258 3.922222 2.173967 3.416603 8.363017 0.000000 6.691766 6.157019 7.139382 6.147120 10.891195 4.990875 4.631707 3.257646 2.458193 1.021018 6.528487 3.794075 4.325015 2.025697 7.165948 7.411409 5.681239 8.483206 8.699133 9.148008 2.176934 7.241831 0.000000 2.880781 7.542948 4.683664 6.607731 2.919216 5.040607 4.941197 7.119990 6.760766 8.736088 3.451463 5.506343 5.909403 7.441988 2.178808 3.920747 5.971592 1.092392 3.455116 2.183957 9.729647 5.014580 9.098544 0.000000 5.726847 7.569816 5.583708 8.345022 2.929202 4.981403 5.461557 7.764197 7.071528 9.199676 3.452687 5.815415 6.584685 7.923072 3.916123 2.183567 6.818304 3.453034 1.092840 2.180114 10.307773 2.515860 9.456761 4.355944 0.000000 8.372280 6.240297 7.934736 6.215548 12.498716 7.115768 6.052417 3.900892 4.438516 2.099435 8.451443 5.627667 5.246488 3.369374 8.952457 9.301859 6.184731 10.168291 10.487687 10.855988 1.101481 9.166885 2.351012 10.682832 11.219682 0.000000 7.330869 5.126008 6.612103 4.542163 11.456897 6.705520 5.124218 2.824405 4.109432 2.129547 7.756000 5.027912 4.120514 2.824062 8.023462 8.689566 4.834439 9.133797 9.738588 9.913858 1.103686 8.745482 2.904343 9.523414 10.533113 1.798836 0.000000 7.990009 4.571822 6.625570 5.105888 11.494295 6.713939 5.131910 2.833502 4.116982 2.130098 7.784072 5.036567 4.129419 2.830406 8.310097 8.474661 4.843166 9.395765 9.551098 9.947772 1.103706 8.336282 2.905508 9.942097 10.204242 1.798596 1.781762 0.000000 0.2710662 0.1251280 0.1017624 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= 252 252 252 252 252 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 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= 13530 NPrTT= 64717 LenC2= 10656 LenP2D= 31168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.16D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 252 253 253 253 253 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -3338.99832011891 -3338.74416759883 0.254152520083 -3339.23041678322 -0.486249184392 -3339.23157884612 -0.001162062897 -3339.34098281417 -0.109403968047 -3339.34578960665 -0.004806792485 -3339.34693791628 -0.001148309631 -3339.34710646312 -0.000168546833 -3339.34712242926 -0.000015966142 -3339.34712607915 -0.000003649891 -3339.34756929626 -0.000443217106 -3339.34756932201 -0.000000025751 -3339.34756910966 0.000000212351 -3339.34756994371 -0.000000834050 -3339.34756998528 -0.000000041569 -3339.34756998725 -0.000000001972 -3339.34756998745 -0.000000000203 -3339.34756998755 -0.000000000099 -3339.34756998749 0.000000000059 -3339.34756999 19 3.330387035993e+03 -1.304274544512e+04 3.804445762813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680194. IVT= 244366 IEndB= 244366 NGot= 4160749568 MDV= 3471242447 LenX= 3471242447 LenY= 3471168022 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.49538423e-01 1.14512303e+00 -7.97871371e-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 17 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.011079873 -0.004417156 0.033202610 -0.009110157 -0.002967777 -0.027386527 0.023767996 0.001399796 0.006958075 -0.021614802 -0.005435048 0.018229306 0.032056144 -0.023759775 -0.015261416 -0.003064466 0.030063694 0.010691056 0.005811577 -0.015861929 -0.000022926 -0.002623238 -0.023228278 -0.002087278 0.014625150 0.017160876 0.006291179 0.044596372 -0.005552278 0.012087600 -0.007414490 0.000230157 0.001278180 0.011171032 0.019246344 0.001330591 0.004054248 -0.004417532 -0.000376343 -0.070684706 0.033465210 -0.015650272 0.010342584 0.000010395 -0.017412348 0.003812225 0.001368379 -0.007091342 0.002883059 -0.018976216 0.000481378 0.008741459 -0.009906773 0.004729610 0.002995037 0.004190884 -0.014793728 -0.023042070 0.016951996 0.011158847 -0.015154795 -0.007992637 -0.004660961 -0.003905239 0.003417959 0.000195360 0.004280293 0.006109152 0.001514089 0.001101331 -0.002504526 0.002891561 0.002635926 -0.000561394 -0.004525386 -0.003267975 0.004968119 -0.000711400 -0.001814254 -0.006615594 0.002691909 -0.000098365 -0.006386048 -0.003751423 0.070684706 0.015315597 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3339.37545044951 -3339.37549273258 -0.000042283067 -3339.37549248513 0.000000247453 -3339.37549295986 -0.000000474732 -3339.37549301719 -0.000000057331 -3339.37549303148 -0.000000014292 -3339.37549303189 -0.000000000415 -3339.37549303186 0.000000000035 -3339.37549303198 -0.000000000121 -3339.37549303 9 3.328973049052e+03 -1.295370345382e+04 3.760932983509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680194. IVT= 244366 IEndB= 244366 NGot= 4160749568 MDV= 3471242447 LenX= 3471242447 LenY= 3471168022 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V -100.721959 -100.721321 -100.721124 -100.718234 -100.717604 -88.124872 -14.058861 -14.033879 -14.032519 -14.031097 -10.083973 -10.039447 -10.025576 -10.023949 -9.993088 -9.989743 -9.969013 -9.949170 -9.944007 -9.943451 -9.939597 -9.200648 -9.199931 -9.199726 -9.197199 -9.196586 -7.726154 -7.027628 -7.026726 -7.026554 -7.023224 -7.022482 -7.012307 -7.011749 -7.011711 -7.011491 -7.011284 -7.011056 -7.009201 -7.008603 -7.008597 -7.008136 -5.749561 -5.743868 -5.735577 -0.980803 -0.906056 -0.875387 -0.844624 -0.841282 -0.831762 -0.805976 -0.772887 -0.762147 -0.761128 -0.740346 -0.699973 -0.684994 -0.674270 -0.658354 -0.599071 -0.582350 -0.576423 -0.548774 -0.540669 -0.508021 -0.480214 -0.459734 -0.451865 -0.448986 -0.445020 -0.430562 -0.427347 -0.416675 -0.410474 -0.408790 -0.400865 -0.384255 -0.376803 -0.367347 -0.353071 -0.338756 -0.337624 -0.330290 -0.329061 -0.320079 -0.301533 -0.299264 -0.292718 -0.289400 -0.285818 -0.279942 -0.278087 -0.274055 -0.263089 -0.249852 -0.243388 -0.237690 -0.234534 -0.233714 -0.228199 -0.116132 -0.089035 -0.079145 -0.073616 -0.068919 -0.050534 -0.042981 -0.023119 -0.016501 0.008033 0.026019 0.042673 0.052133 0.072333 0.079493 0.103731 0.110439 0.127646 0.133046 0.141309 0.150921 0.157894 0.163226 0.164430 0.179756 0.191142 0.194588 0.205338 0.217439 0.238567 0.243523 0.253142 0.258151 0.265094 0.274758 0.283118 0.288311 0.300586 0.309626 0.315153 0.317474 0.319799 0.327063 0.335751 0.337541 0.345225 0.350497 0.361394 0.373401 0.375317 0.379331 0.387714 0.391901 0.393211 0.399418 0.408993 0.416283 0.423885 0.427759 0.447199 0.460546 0.468191 0.490596 0.500070 0.518000 0.522327 0.526436 0.543201 0.549851 0.561036 0.562759 0.577882 0.579524 0.589389 0.590442 0.602151 0.617512 0.627836 0.644635 0.646295 0.660431 0.664966 0.676341 0.683105 0.691288 0.694326 0.711446 0.717435 0.727902 0.737838 0.745399 0.750161 0.764828 0.773058 0.780356 0.792569 0.807653 0.831969 0.843532 0.858347 0.861463 0.888157 0.896484 0.922479 0.935287 0.941810 0.966223 0.968129 0.992695 1.005618 1.041251 1.043960 1.045841 1.074244 1.088573 1.113989 1.151867 1.163085 1.193623 1.212332 1.271955 1.303699 1.388514 1.407438 1.426558 1.496448 5.111177 5.129370 5.202719 5.852115 5.854393 5.859344 5.874095 5.879681 5.887458 5.888699 5.890121 5.894736 5.897730 5.900298 5.902833 5.907289 5.913146 5.919301 7.496338 8.615617 8.686482 8.744247 8.769287 8.869160 22.251246 22.379859 22.414598 22.427062 22.480086 22.521282 22.525183 22.541685 22.619956 22.642171 22.749931 31.440233 31.472052 31.517102 31.542234 191.769983 217.492988 217.563700 217.630121 217.662742 217.782796 137.016870 137.016937 137.016937 137.016821 137.016883 121.095795 22.045696 22.045033 22.044382 22.044615 15.961022 15.956849 15.955717 15.955562 15.955934 15.956634 15.955294 15.958194 15.953806 15.955093 15.954856 21.398350 21.398380 21.398397 21.398234 21.398120 18.392489 20.477908 20.478299 20.478279 20.478796 20.478928 20.498079 20.498858 20.498015 20.498048 20.498586 20.498616 20.497698 20.497625 20.497970 20.497784 17.452155 17.461056 17.472468 1.803638 1.941541 2.056482 2.074858 2.043829 2.149577 2.518708 2.391326 3.121432 3.153672 2.243939 1.961282 1.803978 2.073828 2.035819 1.911585 1.569103 2.026710 1.980942 1.754404 1.828109 1.526558 1.397594 1.422760 1.715986 1.686919 1.634399 1.627980 2.071813 1.631990 1.767703 1.287842 1.403458 1.173440 1.739318 1.576149 1.571580 1.813373 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118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97495 1.00960 1.09306 0.92738 1.79730 1.80301 1.78699 0.22772 0.22730 0.22854 0.85403 0.92654 0.72286 0.85268 0.95725 0.66038 0.74388 1.22396 0.97491 1.01113 1.09524 0.91234 1.79873 1.80165 1.78607 0.22765 0.22742 0.22903 0.87215 0.90933 0.70677 0.85250 0.92825 0.60122 0.74388 1.22396 0.97510 1.01041 1.10018 0.90227 1.78184 1.80156 1.80308 0.22931 0.22708 0.22707 0.65350 0.91207 0.93009 0.50515 0.90315 0.93307 0.74388 1.22396 0.97492 1.01111 1.09560 0.91193 1.79855 1.79840 1.78948 0.22765 0.22776 0.22862 0.86999 0.86699 0.75175 0.84810 0.86554 0.66374 0.74384 1.22401 0.97468 1.01030 1.09035 0.92776 1.78931 1.79478 1.80332 0.22846 0.22813 0.22720 0.75114 0.81976 0.93126 0.70823 0.81672 0.96575 0.74109 1.22727 0.97893 1.00590 1.09197 0.85724 1.78791 1.79620 1.81052 0.21192 0.21104 0.20864 0.57290 0.67368 0.85873 0.22222 0.52462 0.87003 1.15974 0.83024 0.88888 0.73231 1.10769 0.94064 0.88757 0.20365 -0.10056 0.28879 1.15970 0.83032 0.88613 0.73223 1.06401 0.98322 0.89909 0.12279 0.03492 0.29518 1.15969 0.83038 0.88353 0.72763 0.91215 1.12777 0.90723 -0.12107 0.28739 0.29876 1.15910 0.83122 0.82376 0.70040 0.95304 0.99389 1.17529 0.07714 0.16552 0.44926 1.17439 0.81398 0.73911 0.59038 0.84109 0.83285 0.90644 0.14125 0.07086 0.03952 1.17444 0.81415 0.77636 0.49934 0.88773 0.87759 0.77232 0.10273 0.20606 0.23055 1.17442 0.81416 0.78075 0.26010 0.87966 0.88691 0.77475 0.17580 -0.25966 0.20836 1.17440 0.81429 0.78471 0.22993 0.87716 0.87678 0.78902 0.02041 0.19780 0.18207 1.17450 0.81387 0.74865 0.68841 0.85092 0.87939 0.80010 0.02371 0.08222 -0.00472 1.17442 0.81406 0.76020 0.51924 0.85703 0.83751 0.90694 0.00498 0.18248 0.12914 1.17482 0.81361 0.69877 1.16119 0.75846 0.87676 0.75244 0.18366 0.17806 0.16491 1.17435 0.81405 0.75279 0.51453 0.85476 0.85392 0.91818 0.04087 0.17075 0.10136 1.17437 0.81411 0.75484 0.51090 0.87588 0.82966 0.91413 0.12623 0.10077 0.11430 1.17452 0.81399 0.75355 0.64585 0.78439 0.80934 0.93673 0.05432 0.11284 -0.00071 1.17425 0.81442 0.73584 0.69070 0.80223 0.91338 0.97201 0.11301 0.15550 0.22848 0.51164 0.22481 0.48770 0.17137 0.50618 0.20817 0.50994 0.22552 0.51156 0.27062 0.50797 0.23331 0.50811 0.23412 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 Cl Cl Cl Cl S N N N N C C C C C C C C C C C H H H H H H H -0.017446 0.097783 0.137253 0.102020 -0.034995 0.349197 0.061050 -0.007590 -0.013479 -0.328639 -0.149870 -0.341262 0.304752 0.053424 -0.057046 -0.186016 -0.762685 -0.195567 -0.215214 -0.084829 -0.599827 0.263556 0.340928 0.285648 0.264543 0.217819 0.258720 0.257771 0.00000 -1.19653494e+00 1.21986309e+00 -3.71414649e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0413 3.1006 -0.9440 4.4446 -137.1936 -167.8964 -159.1175 -10.4699 -4.0471 -5.7590 17.5422 -13.1605 -4.3817 -10.4699 -4.0471 -5.7590 -232.6044 131.7497 44.4771 -30.8146 116.6237 8.8267 0.1208 39.0350 20.0033 -10.5001 -8125.8338 -3452.4507 -1307.1007 -403.1906 -219.5981 -194.3290 -248.0116 -217.3957 -248.7790 -1925.7351 -1614.5838 -786.7828 -125.4799 -77.0993 -11.3715 0 -3339.375493 6.381E-9 1.987E-5 13.0422072,-9.7845344,-3.2576727,-7.7840808,-3.0089214,-4.2817067 C01 [X(C11H7Cl5N4S1)] -1.1965349 1.2198631 -0.3714146 @ 0.000000564 -0.000003133 0.000008956 -0.000014633 0.000005962 -0.000035804 -0.000008894 0.000001913 0.000007415 -0.000005908 -0.000017748 -0.000008631 -0.000010446 0.000000174 0.000001996 0.000007149 0.000010854 0.000011442 -0.000005094 -0.000015650 -0.000032231 0.000012751 -0.000008120 0.000013041 0.000034715 0.000017089 0.000051452 -0.000007393 0.000000789 0.000009310 -0.000011681 0.000018465 -0.000025062 -0.000034350 0.000009108 -0.000057726 -0.000015123 0.000009133 0.000083784 0.000000622 -0.000008238 -0.000076335 0.000027539 -0.000042389 0.000014978 0.000009285 -0.000013437 0.000007534 0.000021575 0.000011586 0.000018384 -0.000012270 0.000004374 -0.000012278 -0.000005394 0.000015649 0.000006306 0.000010358 -0.000012333 0.000003601 -0.000002636 0.000012190 0.000010303 -0.000002067 -0.000000398 0.000002026 0.000005906 0.000005541 0.000002266 0.000000635 -0.000001444 -0.000001339 -0.000004357 -0.000003346 0.000002397 0.000011782 -0.000002569 0.000004959 0.000001390 -0.000001233 -0.000006265 -0.000004026 0.000007212 -0.000004478 397.47449999999986 AuxInfo=1/0/N:21,19,16,18,20,15,11,13,14,12,17,5,1,2,3,4,10,8,7,9,6/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.2,19.2,20.2/rA:28ClClClClClSN2N2N2NC3C3C3C3C3C3CC3C3C3CHHHHHHH/rB:;;;;;;;;;s6;s6s7s9;s7s8;s8s9s10;s1s11;s11;s2s3s4s13;s15;s16;s5s18s19;s10;s16;s10;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000035277 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H7Cl5N4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 397.47449999999986 0 1 AuxInfo=1/0/N:21,19,16,18,20,15,11,13,14,12,17,5,1,2,3,4,10,8,7,9,6/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.2,19.2,20.2/rA:28ClClClClClSN2N2N2NC3C3C3C3C3C3CC3C3C3CHHHHHHH/rB:;;;;;;;;;s6;s6s7s9;s7s8;s8s9s10;s1s11;s11;s2s3s4s13;s15;s16;s5s18s19;s10;s16;s10;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24742.inp" -scrdir="/scratch/" chk=000035277-Freq.chk nprocshared=8 mem=31GB #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 000035277 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 35 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000188 0.000049 0.152215 0.032446 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.141397e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2524.4219328343 272 604 272 101 101 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 0 397.47449999999986 AuxInfo=1/0/N:21,19,16,18,20,15,11,13,14,12,17,5,1,2,3,4,10,8,7,9,6/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.2,19.2,20.2/rA:28ClClClClClSN2N2N2NC3C3C3C3C3C3CC3C3C3CHHHHHHH/rB:;;;;;;;;;s6;s6s7s9;s7s8;s8s9s10;s1s11;s11;s2s3s4s13;s15;s16;s5s18s19;s10;s16;s10;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.914427 0.000000 4.767659 3.015193 0.000000 5.571492 3.034799 3.014870 0.000000 5.526345 8.381593 5.647730 8.343592 0.000000 3.345897 6.416109 5.335674 6.429256 6.463996 0.000000 3.547996 3.796511 2.933395 3.810254 6.448235 2.761609 0.000000 5.345199 3.140917 4.069415 3.128555 8.758039 4.547734 2.422398 0.000000 4.574925 5.168216 5.270594 5.168633 8.450277 2.686418 2.426473 2.443477 0.000000 6.460273 5.227527 6.364293 5.216530 10.509960 5.026855 4.100365 2.354936 2.343060 0.000000 2.814159 6.341380 4.512944 6.321333 4.629558 1.836506 2.901496 5.244672 4.083396 6.360853 0.000000 3.618492 4.847317 4.300239 4.854915 7.102983 1.824314 1.371367 2.723819 1.348936 3.539746 2.824813 0.000000 4.495943 2.777355 2.819693 2.778062 7.437382 3.988656 1.357390 1.355116 2.722637 3.551181 4.251631 2.286908 0.000000 5.325013 4.388424 5.113896 4.382005 9.159834 3.967534 2.740154 1.379292 1.384800 1.360263 5.113267 2.300338 2.300018 0.000000 1.811308 6.600427 4.280924 6.009429 4.088672 2.862066 3.285296 5.590643 4.766381 6.913931 1.413755 3.510775 4.502140 5.641397 0.000000 4.117781 6.606513 4.838124 7.105690 4.099095 2.798971 3.707187 6.040031 5.003089 7.232169 1.413761 3.770022 4.987680 5.986186 2.432695 0.000000 5.149809 1.869015 1.842121 1.867255 7.291238 5.244148 2.483595 2.446117 4.259160 4.801019 5.061645 3.709302 1.536669 3.698076 5.064759 5.620130 0.000000 2.761348 7.083023 4.392379 6.521136 2.781264 4.174335 4.286827 6.609477 6.072821 8.159407 2.462216 4.770821 5.391517 6.846902 1.409036 2.828366 5.610575 0.000000 4.634135 7.098304 4.951942 7.563822 2.791058 4.130973 4.628352 7.005824 6.267069 8.440089 2.460887 4.971382 5.815680 7.143259 2.823296 1.411682 6.131414 2.464870 0.000000 4.071912 7.306310 4.721968 7.275241 1.818234 4.645958 4.844399 7.232576 6.694600 8.825540 2.811346 5.354931 5.967745 7.492532 2.416712 2.421025 6.105732 1.408000 1.407692 0.000000 7.540023 5.195645 6.838679 5.173380 11.505553 6.405188 5.065568 2.826465 3.726958 1.469231 7.601337 4.791058 4.179672 2.490923 8.059506 8.440943 5.083324 9.225035 9.571204 9.900287 0.000000 4.980657 6.724442 5.400576 7.593443 4.964719 2.892833 4.016311 6.148484 4.960928 7.132820 2.166988 3.885426 5.233955 5.973578 3.421714 1.093934 5.979257 3.922221 2.173966 3.416602 8.363017 0.000000 6.691765 6.157019 7.139382 6.147121 10.891194 4.990875 4.631707 3.257647 2.458193 1.021018 6.528486 3.794074 4.325015 2.025697 7.165948 7.411409 5.681238 8.483206 8.699133 9.148008 2.176934 7.241830 0.000000 2.880781 7.542948 4.683664 6.607731 2.919216 5.040607 4.941197 7.119990 6.760766 8.736089 3.451462 5.506344 5.909404 7.441988 2.178808 3.920747 5.971592 1.092392 3.455115 2.183956 9.729647 5.014579 9.098544 0.000000 5.726847 7.569817 5.583708 8.345022 2.929203 4.981404 5.461557 7.764197 7.071528 9.199676 3.452687 5.815415 6.584685 7.923072 3.916123 2.183567 6.818304 3.453034 1.092840 2.180115 10.307773 2.515860 9.456761 4.355944 0.000000 8.372279 6.240297 7.934735 6.215548 12.498715 7.115767 6.052416 3.900892 4.438515 2.099435 8.451442 5.627666 5.246487 3.369374 8.952457 9.301859 6.184731 10.168291 10.487686 10.855988 1.101481 9.166884 2.351012 10.682832 11.219682 0.000000 7.330869 5.126007 6.612103 4.542163 11.456897 6.705520 5.124218 2.824405 4.109432 2.129547 7.756000 5.027912 4.120513 2.824062 8.023462 8.689566 4.834439 9.133797 9.738588 9.913859 1.103686 8.745481 2.904343 9.523414 10.533113 1.798836 0.000000 7.990009 4.571821 6.625569 5.105888 11.494295 6.713938 5.131910 2.833502 4.116981 2.130098 7.784071 5.036566 4.129418 2.830405 8.310097 8.474661 4.843165 9.395765 9.551097 9.947772 1.103706 8.336282 2.905508 9.942096 10.204242 1.798596 1.781761 0.000000 C11H7Cl5N4S 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 0 397.47449999999986 AuxInfo=1/0/N:21,19,16,18,20,15,11,13,14,12,17,5,1,2,3,4,10,8,7,9,6/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.2,19.2,20.2/rA:28ClClClClClSN2N2N2NC3C3C3C3C3C3CC3C3C3CHHHHHHH/rB:;;;;;;;;;s6;s6s7s9;s7s8;s8s9s10;s1s11;s11;s2s3s4s13;s15;s16;s5s18s19;s10;s16;s10;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2710662 0.1251280 0.1017624 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= 13530 NPrTT= 64717 LenC2= 10656 LenP2D= 31168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.16D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 253 253 253 253 253 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -3339.04403603906 -3338.52459221582 0.519443823239 -3339.19961526399 -0.675023048170 -3339.26709084771 -0.067475583718 -3339.36038109302 -0.093290245311 -3339.37150661681 -0.011125523783 -3339.37467231296 -0.003165696157 -3339.37509448086 -0.000422167898 -3339.37521813846 -0.000123657596 -3339.37522647485 -0.000008336394 -3339.37543606364 -0.000209588789 -3339.37543451451 0.000001549128 -3339.37543687225 -0.000002357736 -3339.37543693401 -0.000000061764 -3339.37543704881 -0.000000114798 -3339.37543705666 -0.000000007853 -3339.37543705695 -0.000000000287 -3339.37543705703 -0.000000000075 -3339.37543705702 0.000000000003 -3339.37543706 19 3.328973346250e+03 -1.295370435618e+04 3.760933640040e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680630. IVT= 244802 IEndB= 244802 NGot= 4160749568 MDV= 3471242011 LenX= 3471242011 LenY= 3471167586 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= 37128 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= 4160749012 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699444690. 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= 37128 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= 1.99D-14 1.15D-09 XBig12= 6.19D+02 9.59D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.99D-14 1.15D-09 XBig12= 2.27D+02 3.44D+00. 84 vectors produced by pass 2 Test12= 1.99D-14 1.15D-09 XBig12= 1.87D+00 2.15D-01. 84 vectors produced by pass 3 Test12= 1.99D-14 1.15D-09 XBig12= 5.47D-03 8.03D-03. 81 vectors produced by pass 4 Test12= 1.99D-14 1.15D-09 XBig12= 2.58D-06 1.54D-04. 29 vectors produced by pass 5 Test12= 1.99D-14 1.15D-09 XBig12= 5.08D-10 3.23D-06. 3 vectors produced by pass 6 Test12= 1.99D-14 1.15D-09 XBig12= 9.64D-14 3.78D-08. 1 vectors produced by pass 7 Test12= 1.99D-14 1.15D-09 XBig12= 2.16D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 450 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.379 -40.794 189.700 15.246 4.934 165.785 538.475 -85.664 360.686 38.850 15.048 337.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1927.500S Fri May 5 17:42:49 2017 -100.72194 -100.72132 -100.72112 -100.71823 -100.71760 -88.12486 -14.05886 -14.03388 -14.03252 -14.03110 -10.08397 -10.03945 -10.02557 -10.02395 -9.99309 -9.98974 -9.96902 -9.94917 -9.94401 -9.94345 -9.93959 -9.20063 -9.19993 -9.19972 -9.19720 -9.19658 -7.72615 -7.02761 -7.02673 -7.02654 -7.02322 -7.02248 -7.01229 -7.01173 -7.01171 -7.01148 -7.01128 -7.01105 -7.00920 -7.00860 -7.00860 -7.00813 -5.74955 -5.74386 -5.73557 -0.98080 -0.90606 -0.87538 -0.84462 -0.84128 -0.83176 -0.80597 -0.77288 -0.76214 -0.76112 -0.74034 -0.69997 -0.68500 -0.67427 -0.65835 -0.59907 -0.58235 -0.57642 -0.54877 -0.54067 -0.50802 -0.48020 -0.45973 -0.45186 -0.44898 -0.44502 -0.43056 -0.42734 -0.41667 -0.41047 -0.40879 -0.40086 -0.38426 -0.37680 -0.36735 -0.35307 -0.33875 -0.33762 -0.33029 -0.32906 -0.32008 -0.30153 -0.29926 -0.29272 -0.28940 -0.28581 -0.27994 -0.27808 -0.27405 -0.26308 -0.24985 -0.24339 -0.23769 -0.23454 -0.23371 -0.22820 -0.11613 -0.08903 -0.07915 -0.07361 -0.06892 -0.05053 -0.04297 -0.02312 -0.01650 0.00803 0.02602 0.04267 0.05213 0.07233 0.07949 0.10373 0.11044 0.12765 0.13306 0.14131 0.15092 0.15792 0.16322 0.16442 0.17976 0.19114 0.19459 0.20537 0.21745 0.23857 0.24353 0.25313 0.25813 0.26509 0.27476 0.28313 0.28834 0.30058 0.30963 0.31515 0.31751 0.31983 0.32706 0.33575 0.33755 0.34523 0.35049 0.36141 0.37340 0.37534 0.37935 0.38770 0.39191 0.39320 0.39943 0.40898 0.41628 0.42390 0.42777 0.44720 0.46057 0.46815 0.49061 0.50001 0.51802 0.52232 0.52643 0.54324 0.54987 0.56103 0.56275 0.57787 0.57951 0.58939 0.59047 0.60218 0.61752 0.62784 0.64463 0.64629 0.66042 0.66498 0.67636 0.68310 0.69128 0.69434 0.71147 0.71743 0.72789 0.73786 0.74538 0.75014 0.76482 0.77305 0.78036 0.79258 0.80765 0.83198 0.84354 0.85835 0.86146 0.88815 0.89647 0.92245 0.93529 0.94181 0.96624 0.96813 0.99272 1.00564 1.04127 1.04401 1.04585 1.07425 1.08861 1.11398 1.15186 1.16309 1.19363 1.21232 1.27192 1.30371 1.38854 1.40744 1.42656 1.49646 5.11117 5.12939 5.20271 5.85215 5.85440 5.85933 5.87410 5.87968 5.88749 5.88873 5.89015 5.89476 5.89775 5.90029 5.90288 5.90731 5.91316 5.91933 7.49635 8.61563 8.68649 8.74427 8.76930 8.86917 22.25125 22.37986 22.41460 22.42707 22.48009 22.52129 22.52518 22.54169 22.61996 22.64218 22.74993 31.44023 31.47205 31.51710 31.54223 191.76999 217.49300 217.56370 217.63014 217.66275 217.78280 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 Cl Cl Cl Cl S N N N N C C C C C C C C C C C H H H H H H H -0.017417 0.097808 0.137239 0.102027 -0.035042 0.349145 0.060973 -0.007683 -0.013506 -0.328641 -0.150123 -0.341013 0.304759 0.053529 -0.056980 -0.185836 -0.762728 -0.195670 -0.215349 -0.084660 -0.599860 0.263503 0.340925 0.285685 0.264583 0.217831 0.258729 0.257771 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 19 20 21 Cl Cl Cl Cl Cl S N N N N C C C C C C C C C C C -0.017417 0.097808 0.137239 0.102027 -0.035042 0.349145 0.060973 -0.007683 -0.013506 0.012284 -0.150123 -0.341013 0.304759 0.053529 -0.056980 0.077667 -0.762728 0.090015 0.049234 -0.084660 0.134472 0.00000 1.16634190e+00 -1.17517137e+00 -5.62643247e-01 3.05379217e+02 -4.07943904e+01 1.89699610e+02 1.52460756e+01 4.93351722e+00 1.65785173e+02 -32.0574 -5.3576 -0.5704 -0.0015 0.0002 0.0015 3.7706 6.1673 16.9073 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 -32.0543 5.2665 16.8649 20.6667 28.5486 79.7173 82.0471 102.7692 114.7461 135.0484 154.4683 165.4603 178.2413 188.2373 198.8181 217.8848 226.4519 239.8591 254.7491 283.8498 291.1059 346.3514 352.3106 373.6167 376.6532 422.1277 435.8903 460.5229 506.7441 533.5964 557.7943 572.8540 609.1277 619.0060 657.1071 666.5689 697.1977 699.5700 749.5600 752.9482 765.5389 819.4284 821.0409 861.1525 869.0213 896.7259 956.1921 978.6689 997.1495 1080.0107 1095.1791 1111.5279 1124.1111 1134.3439 1137.2076 1194.3531 1242.8234 1258.4108 1286.0455 1352.8090 1369.3067 1371.6515 1432.0875 1436.8448 1458.9771 1459.6777 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