Gaussian 09 GINC-KIMIK2027 CBGUSER 000052778 EM64L-G09RevD.01 18-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 192.1298999999999 0 1 AuxInfo=1/0/N:9,10,12,13,15,8,5,11,7,14,6,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1/rA:25O1ONN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s5;s6;s3;s7;s7;s3s4;s9;s10;s2s12s13;s4s8;s5;s5;s8;s9;s10;s11;s12;s13;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25017.inp" -scrdir="/scratch/" chk=000052778.chk nprocshared=4 mem=7GB #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 000052778 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 15 6 14 25 5 8 11 11 15 6 16 17 7 9 10 15 18 12 19 13 20 21 14 22 14 23 24 1.2478 1.3609 0.9726 1.4639 1.3538 1.3547 1.3146 1.3724 1.5353 1.0952 1.0952 1.4545 1.3948 1.3949 1.3751 1.081 1.3949 1.0853 1.395 1.0868 1.0815 1.3949 1.0867 1.3948 1.0866 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 8 11 3 3 3 6 6 16 1 1 5 6 6 9 3 3 15 7 7 12 7 7 13 3 3 4 9 9 14 10 10 14 2 2 12 4 4 8 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 8 11 11 15 6 16 17 16 17 17 5 7 7 9 10 10 15 18 18 12 19 19 13 20 20 4 21 21 14 22 22 14 23 23 12 13 13 8 24 24 108.9037 125.5671 125.5178 108.9152 104.7546 113.6641 106.5739 106.585 109.8859 109.8848 110.1398 119.5636 120.7104 119.7259 119.9706 120.0267 120.0028 104.0956 123.4535 132.4508 119.9974 122.535 117.4675 119.9963 121.4221 118.5816 111.0641 123.3397 125.5961 120.0056 119.3125 120.6819 120.0009 119.6721 120.327 120.0127 119.9902 119.997 111.1705 121.2903 127.5392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 8 8 8 11 11 11 5 5 11 11 5 5 8 8 15 15 11 11 3 3 16 16 17 17 1 1 5 5 6 6 10 10 6 6 9 9 3 3 18 18 7 7 19 19 7 7 20 20 9 9 22 22 10 10 23 23 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 5 5 5 5 5 5 8 8 8 8 11 11 11 11 11 11 15 15 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 12 13 6 16 17 6 16 17 15 18 15 18 4 21 4 21 3 21 8 24 1 7 1 7 1 7 9 10 9 10 12 19 12 19 13 20 13 20 4 24 4 24 14 22 14 22 14 23 14 23 2 13 2 13 2 12 2 12 -0.0567 -179.9646 -89.9956 31.1956 148.8069 89.9903 -148.8186 -31.2073 179.9781 0.081 -0.0097 -179.9068 -179.9987 -0.1019 -0.0108 179.8859 0.0264 -179.8675 -0.033 179.9557 -0.1727 179.9155 -119.4934 60.5948 119.1616 -60.7502 -179.909 0.0523 0.0018 179.9631 179.9756 -0.0218 0.0143 -179.9832 -179.9661 0.0253 -0.0048 179.9867 0.0265 -179.9613 179.9102 -0.0777 -0.0142 -179.9806 179.9833 0.017 -0.0047 179.977 -179.9964 -0.0147 -179.9031 0.0047 0.0628 179.9706 179.9126 0.0047 -0.069 -179.9769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5438 LenP2D= 18587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.58D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00288 0.00694 0.01355 0.01908 0.02129 0.02154 0.02156 0.02156 0.02156 0.02157 0.02157 0.02166 0.02203 0.02226 0.02286 0.02419 0.03308 0.04679 0.04784 0.05773 0.06241 0.09874 0.13051 0.13624 0.15674 0.15989 0.16000 0.16010 0.16018 0.16067 0.16627 0.21867 0.21953 0.22487 0.22957 0.24316 0.24710 0.24779 0.25008 0.25181 0.27049 0.28997 0.31015 0.34048 0.34243 0.35025 0.35198 0.35264 0.35301 0.35709 0.35885 0.35984 0.37056 0.38248 0.41644 0.42391 0.42675 0.44138 0.46102 0.46611 0.47471 0.48686 0.51657 0.52926 0.53750 0.56634 0.63243 0.86019 RFO step: Lambda=-4.35273991D-08. 1 2 0.00079325 0.00000030 0.00000130 0.00000130 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 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 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 2.38416 2.63922 1.87060 2.75365 2.64896 2.64084 2.54213 2.65772 2.93405 2.09310 2.09009 2.82141 2.68782 2.69479 2.63752 2.05316 2.65953 2.06924 2.64737 2.06895 2.05620 2.68042 2.07369 2.67958 2.06645 2.05474 1.94887 2.21334 2.20513 1.86426 1.83539 1.98815 1.91918 1.89119 1.89625 1.90172 1.86326 2.10656 2.12903 2.04757 2.15131 2.06262 2.06926 1.84625 2.13238 2.30412 2.10902 2.10933 2.06483 2.11535 2.05880 2.10903 1.94985 2.13938 2.19395 2.08548 2.09749 2.10021 2.08306 2.12540 2.07472 2.14448 2.03451 2.10419 1.92895 2.11413 2.24009 -0.00129 3.14003 -1.25480 0.87833 2.90885 1.85009 -2.29996 -0.26944 3.12125 0.00759 0.01054 -3.10312 -3.12232 0.02306 -0.01142 3.13396 0.00719 -3.13834 -0.00022 3.13532 0.03752 -3.11237 -2.10818 1.02512 2.15119 -0.99869 3.13885 -0.00359 0.00566 -3.13677 3.14009 -0.00206 -0.00066 3.14038 -3.14037 0.00032 0.00042 3.14111 -0.00657 -3.14156 3.10320 -0.03179 0.00059 -3.14132 -3.14046 0.00081 -0.00011 3.14120 -3.14077 0.00054 3.14104 -0.00027 -0.00023 -3.14154 -3.14130 0.00003 0.00056 -3.14129 0.00004 0.00002 -0.00001 0.00005 0.00003 -0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00003 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00006 -0.00003 -0.00004 0.00005 -0.00010 -0.00012 0.00006 -0.00002 -0.00001 -0.00001 0.00002 -0.00012 0.00004 -0.00005 -0.00001 0.00010 -0.00002 -0.00004 -0.00002 0.00001 -0.00009 -0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00007 0.00005 0.00000 0.00007 -0.00004 -0.00007 0.00005 -0.00003 0.00005 0.00004 -0.00008 0.00000 0.00007 -0.00005 -0.00003 0.00008 0.00003 -0.00012 0.00009 -0.00003 0.00009 -0.00005 -0.00007 0.00000 0.00007 0.00000 -0.00004 0.00004 -0.00002 -0.00005 0.00007 0.00001 0.00007 -0.00008 -0.00003 0.00000 0.00003 -0.00010 -0.00004 0.00014 0.00004 0.00004 -0.00087 -0.00098 -0.00094 -0.00105 -0.00116 -0.00112 -0.00021 -0.00011 -0.00005 0.00004 0.00016 0.00021 0.00000 0.00006 0.00005 -0.00001 -0.00009 0.00007 0.00029 0.00032 0.00043 0.00046 0.00037 0.00040 -0.00012 -0.00011 -0.00015 -0.00014 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00009 -0.00008 -0.00003 -0.00020 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 0.00000 0.00015 0.00004 0.00002 0.00000 0.00005 0.00004 0.00003 -0.00003 0.00001 -0.00002 0.00002 0.00007 0.00000 0.00007 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00000 -0.00007 0.00000 0.00008 -0.00007 -0.00008 0.00000 0.00000 -0.00007 -0.00011 0.00015 0.00003 0.00002 -0.00003 0.00001 -0.00004 0.00002 0.00002 0.00002 -0.00008 0.00005 0.00000 0.00007 -0.00007 -0.00003 0.00005 -0.00002 0.00012 -0.00005 -0.00007 -0.00002 -0.00007 0.00010 0.00002 -0.00002 0.00000 0.00008 -0.00009 0.00001 0.00002 -0.00010 0.00008 0.00006 0.00005 0.00052 0.00038 0.00038 0.00083 0.00069 0.00068 0.00028 0.00055 0.00002 0.00029 -0.00028 -0.00013 -0.00003 0.00013 0.00002 -0.00014 0.00000 -0.00005 0.00092 0.00078 0.00100 0.00086 0.00094 0.00080 -0.00048 -0.00042 -0.00034 -0.00028 0.00005 0.00001 0.00000 -0.00004 -0.00002 -0.00002 0.00003 0.00003 -0.00001 0.00004 -0.00032 -0.00026 -0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00004 0.00002 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00007 -0.00003 0.00011 0.00008 -0.00008 -0.00012 0.00012 0.00002 0.00002 -0.00004 0.00003 -0.00014 0.00007 0.00002 -0.00001 0.00016 -0.00002 -0.00004 -0.00002 0.00001 -0.00010 -0.00001 0.00006 0.00001 -0.00001 -0.00010 -0.00006 0.00014 -0.00008 -0.00001 -0.00004 -0.00007 -0.00002 -0.00013 0.00020 0.00007 -0.00006 -0.00002 0.00008 -0.00009 -0.00001 0.00010 0.00005 -0.00020 0.00014 -0.00003 0.00016 -0.00013 -0.00009 0.00005 0.00004 0.00011 -0.00008 -0.00003 -0.00004 -0.00013 0.00017 0.00003 0.00006 -0.00008 0.00004 -0.00008 0.00004 -0.00008 -0.00014 0.00022 0.00010 0.00008 -0.00035 -0.00060 -0.00056 -0.00022 -0.00048 -0.00044 0.00008 0.00044 -0.00003 0.00033 -0.00013 0.00008 -0.00003 0.00018 0.00007 -0.00014 -0.00009 0.00002 0.00121 0.00110 0.00142 0.00132 0.00130 0.00120 -0.00059 -0.00053 -0.00048 -0.00042 0.00006 0.00000 0.00000 -0.00007 -0.00002 -0.00001 0.00005 0.00005 0.00008 -0.00004 -0.00034 -0.00047 -0.00005 -0.00004 0.00002 0.00002 -0.00004 -0.00004 -0.00004 -0.00004 0.00004 0.00006 0.00003 0.00005 0.00000 -0.00001 0.00000 -0.00001 2.38418 2.63929 1.87057 2.75376 2.64904 2.64076 2.54201 2.65784 2.93407 2.09312 2.09005 2.82144 2.68768 2.69486 2.63754 2.05316 2.65970 2.06923 2.64733 2.06893 2.05621 2.68032 2.07368 2.67965 2.06646 2.05472 1.94876 2.21328 2.20527 1.86418 1.83539 1.98811 1.91911 1.89116 1.89612 1.90192 1.86333 2.10650 2.12900 2.04765 2.15122 2.06261 2.06936 1.84630 2.13218 2.30427 2.10899 2.10949 2.06470 2.11526 2.05885 2.10908 1.94997 2.13929 2.19392 2.08544 2.09736 2.10038 2.08309 2.12546 2.07464 2.14453 2.03442 2.10423 1.92887 2.11399 2.24031 -0.00119 3.14012 -1.25515 0.87773 2.90829 1.84987 -2.30044 -0.26988 3.12133 0.00803 0.01050 -3.10279 -3.12245 0.02314 -0.01144 3.13415 0.00726 -3.13848 -0.00031 3.13534 0.03873 -3.11126 -2.10676 1.02644 2.15250 -0.99750 3.13826 -0.00412 0.00518 -3.13719 3.14015 -0.00206 -0.00067 3.14031 -3.14039 0.00030 0.00046 3.14116 -0.00649 3.14158 3.10285 -0.03226 0.00055 -3.14136 -3.14045 0.00083 -0.00014 3.14117 -3.14081 0.00050 3.14108 -0.00021 -0.00020 -3.14149 -3.14130 0.00002 0.00057 -3.14130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000014 0.003718 0.000793 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.840253e-08 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 1 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 15 6 14 25 5 8 11 11 15 6 16 17 7 9 10 15 18 12 19 13 20 21 14 22 14 23 24 1.2616 1.3966 0.9899 1.4572 1.4018 1.3975 1.3452 1.4064 1.5526 1.1076 1.106 1.493 1.4223 1.426 1.3957 1.0865 1.4074 1.095 1.4009 1.0948 1.0881 1.4184 1.0973 1.418 1.0935 1.0873 -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 = 0.0001|-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 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 14 5 5 8 11 3 3 3 6 6 16 1 1 5 6 6 9 3 3 15 7 7 12 7 7 13 3 3 4 9 9 14 10 10 14 2 2 12 4 4 8 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 8 11 11 15 6 16 17 16 17 17 5 7 7 9 10 10 15 18 18 12 19 19 13 20 20 4 21 21 14 22 22 14 23 23 12 13 13 8 24 24 111.6619 126.8151 126.3446 106.8142 105.1603 113.9127 109.9608 108.3569 108.6474 108.9603 106.7571 120.6972 121.9842 117.3169 123.261 118.1793 118.5597 105.7825 122.1764 132.0166 120.838 120.8559 118.3061 121.2008 117.9604 120.8387 111.7184 122.5774 125.7038 119.4894 120.1773 120.3333 119.3506 121.7765 118.873 122.8699 116.5686 120.5614 110.5205 121.1308 128.3477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 25 25 8 8 8 11 11 11 5 5 11 11 5 5 8 8 15 15 11 11 3 3 16 16 17 17 1 1 5 5 6 6 10 10 6 6 9 9 3 3 18 18 7 7 19 19 7 7 20 20 9 9 22 22 10 10 23 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 14 14 5 5 5 5 5 5 8 8 8 8 11 11 11 11 11 11 15 15 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 12 13 6 16 17 6 16 17 15 18 15 18 4 21 4 21 3 21 8 24 1 7 1 7 1 7 9 10 9 10 12 19 12 19 13 20 13 20 4 24 4 24 14 22 14 22 14 23 14 23 2 13 2 13 2 12 2 -0.074 179.9106 -71.8949 50.3244 166.6649 106.0025 -131.7781 -15.4377 178.8346 0.4351 0.6037 -177.7959 -178.8959 1.3213 -0.6543 179.5629 0.4119 -179.8135 -0.0126 179.6408 2.1496 -178.3255 -120.7898 58.7351 123.2542 -57.2208 179.8429 -0.2054 0.3245 -179.7238 179.9137 -0.1179 -0.0379 179.9306 -179.93 0.0183 0.024 179.9723 -0.3764 180.0018 177.8002 -1.8216 0.0339 -179.9843 -179.9354 0.0465 -0.0062 179.9778 -179.9531 0.0309 179.9686 -0.0154 -0.0133 -179.9973 -179.9832 0.0017 0.0323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:9,10,12,13,15,8,5,11,7,14,6,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1/rA:25O1ONN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s5;s6;s3;s7;s7;s3s4;s9;s10;s2s12s13;s4s8;s5;s5;s8;s9;s10;s11;s12;s13;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.334288 0.000000 2.750384 7.910229 0.000000 4.230187 9.947574 2.200746 0.000000 2.409246 6.504204 1.463913 3.607983 0.000000 1.247822 5.605209 2.510818 4.440383 1.535256 0.000000 2.350832 4.150713 3.856030 5.851795 2.585937 1.454497 0.000000 3.391730 8.743658 1.353825 2.266642 2.506278 3.378289 4.717136 0.000000 3.602672 3.658602 4.368348 6.468408 2.915200 2.467353 1.394772 5.268149 0.000000 2.793030 3.658410 4.978662 6.818670 3.866049 2.468163 1.394902 5.750066 2.415962 0.000000 3.389682 8.744203 1.354658 1.314574 2.506457 3.378295 4.717865 2.203853 5.269478 5.750302 0.000000 4.765219 2.386821 5.763217 7.854261 4.309204 3.746555 2.415886 6.638331 1.394890 2.789672 6.639709 0.000000 4.186925 2.386452 6.238630 8.145232 5.001805 3.747212 2.416085 7.027031 2.789771 1.395004 7.027467 2.415877 0.000000 4.998319 1.360933 6.567650 8.598950 5.179711 4.244278 2.789781 7.408155 2.416084 2.416027 7.409109 1.394885 1.394771 0.000000 4.208108 9.941890 2.151901 1.372404 3.581346 4.419646 5.837413 1.375147 6.456016 6.807012 2.128507 7.845104 8.136517 8.591125 0.000000 3.115650 6.465361 2.063314 4.220192 1.095229 2.168046 2.879308 2.628682 2.891293 4.193205 3.296776 4.209614 5.190888 5.197514 3.893418 0.000000 3.113821 6.466118 2.063454 3.876816 1.095222 2.168027 2.880356 3.296393 2.893333 4.193590 2.628576 4.211494 5.191518 5.198766 4.160236 1.795844 0.000000 3.640625 8.561341 2.148263 3.328354 2.816100 3.546974 4.721839 1.081030 5.211739 5.715520 3.236391 6.511491 6.921462 7.264452 2.250868 2.550649 3.753295 0.000000 3.969240 4.510802 3.992500 6.088100 2.552857 2.726974 2.179784 4.897526 1.085290 3.415806 4.899185 2.126052 3.874294 3.381801 6.074442 2.350944 2.353750 4.868627 0.000000 2.518228 4.523402 5.097554 6.719089 4.236953 2.709727 2.169691 5.769947 3.410194 1.086799 5.769617 3.876230 2.139577 3.391118 6.706862 4.685027 4.684809 5.777094 4.333342 0.000000 3.635198 8.559750 2.148258 2.133700 2.814281 3.544714 4.720721 3.236170 5.211698 5.713566 1.081464 6.511528 6.919792 7.263675 3.182655 3.751841 2.548338 4.221886 4.869308 5.774307 0.000000 5.715026 2.641422 6.370272 8.464469 4.908581 4.612984 3.396035 7.240248 2.147320 3.876352 7.241796 1.086737 3.405253 2.161877 8.456383 4.678387 4.680434 7.089916 2.427562 4.962956 7.090319 0.000000 4.844617 2.634718 7.128215 8.945895 5.969363 4.617410 3.398552 7.871361 3.876338 2.151146 7.871436 3.402773 1.086580 2.157899 8.938418 6.194542 6.194781 7.755501 4.960856 2.452857 7.753212 4.307541 0.000000 5.083075 10.893623 3.207995 2.142509 4.604115 5.389265 6.801673 2.206387 7.442239 7.718224 3.155950 8.821560 9.055739 9.546209 1.080230 4.807403 5.220920 2.763614 7.062032 7.554770 4.171717 9.431297 9.823713 0.000000 6.853999 0.972634 8.141035 10.215228 6.693903 5.991381 4.559711 8.988894 3.779595 4.327804 8.989665 2.391123 3.187700 1.912027 10.209879 6.564108 6.565113 8.793633 4.448687 5.281211 8.792468 2.217749 3.578575 11.172801 0.000000 2.4795887 0.2394086 0.2289492 -9.99841 -9.96485 -9.93979 -9.93439 -9.93368 -9.93122 -9.93074 -9.92709 -9.91724 -9.89679 -1.02371 -0.97447 -0.95430 -0.82217 -0.81757 -0.73167 -0.71501 -0.69828 -0.66926 -0.61378 -0.59108 -0.54801 -0.54540 -0.53115 -0.51284 -0.48225 -0.47153 -0.45603 -0.43307 -0.42645 -0.41148 -0.39992 -0.39410 -0.39169 -0.38489 -0.36830 -0.36319 -0.35718 -0.34924 -0.34380 -0.32433 -0.31391 -0.26056 -0.24060 -0.23069 -0.21503 -0.19961 -0.19793 -0.10369 -0.06699 -0.01025 -0.00192 0.01331 0.03757 0.05723 0.06702 0.09228 0.09590 0.11628 0.12095 0.12629 0.13067 0.13986 0.14611 0.15065 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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 H 1S|2S|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 1.13252 0.85915 0.97636 0.86288 1.31671 1.10758 0.94955 0.40671 0.23731 0.34101 1.13225 0.85946 0.94970 0.88212 1.07404 1.10292 1.30364 0.29579 0.27879 0.51414 1.15916 0.83104 0.84167 0.62188 0.98866 1.12205 1.01303 0.06488 0.37341 0.03165 1.15975 0.83038 0.88978 0.72781 1.06128 0.87853 0.99838 0.16713 0.28628 0.06074 1.17422 0.81414 0.73057 0.69423 0.78427 0.92521 0.97238 0.05894 0.14360 0.20468 1.17456 0.81375 0.79251 0.31788 0.93682 0.87259 0.68534 0.04062 0.06948 0.18266 1.17425 0.81384 0.75384 0.41354 0.91484 0.92884 0.81899 -0.09121 -0.29959 0.23484 1.17426 0.81430 0.76037 0.40802 0.89200 0.86740 0.88945 0.03751 0.24919 0.11748 1.17435 0.81394 0.75355 0.55570 0.93694 0.94661 0.74802 0.03613 0.11266 0.23363 1.17438 0.81399 0.75736 0.54274 0.92777 0.96707 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AuxInfo=1/0/N:9,10,12,13,15,8,5,11,7,14,6,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1/rA:25O1ONN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s5;s6;s3;s7;s7;s3s4;s9;s10;s2s12s13;s4s8;s5;s5;s8;s9;s10;s11;s12;s13;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.431762 0.000000 2.798664 8.035195 0.000000 4.446784 10.167853 2.270220 0.000000 2.449984 6.636026 1.457168 3.672024 0.000000 1.261642 5.720671 2.523519 4.578058 1.552634 0.000000 2.411714 4.229972 3.881609 5.998207 2.601426 1.493025 0.000000 3.206633 8.859018 1.401767 2.302648 2.556618 3.293695 4.697958 0.000000 3.709017 3.739385 4.441053 6.613795 2.991687 2.565447 1.422332 5.388853 0.000000 2.840869 3.681190 5.028015 7.017689 3.903774 2.504699 1.426024 5.689855 2.448655 0.000000 3.693169 8.962956 1.397472 1.345235 2.547531 3.557817 4.878104 2.247487 5.390445 5.984589 0.000000 4.872413 2.472394 5.848189 8.011277 4.398833 3.848783 2.460881 6.771180 1.407364 2.825855 6.772139 0.000000 4.241718 2.394305 6.304271 8.345265 5.064255 3.805704 2.462921 7.010239 2.832200 1.400929 7.252715 2.463307 0.000000 5.080040 1.396614 6.646230 8.780055 5.259396 4.326679 2.834736 7.473771 2.440886 2.433231 7.589189 1.418419 1.417975 0.000000 4.183622 10.105733 2.230972 1.406406 3.653015 4.434429 5.895182 1.395716 6.602690 6.852365 2.185681 8.003226 8.206980 8.711272 0.000000 3.154488 6.557810 2.110005 4.307077 1.107621 2.176520 2.852060 2.829930 2.912843 4.193085 3.317606 4.248552 5.212992 5.230899 4.063395 0.000000 3.170028 6.544000 2.088488 3.953290 1.106029 2.179424 2.845455 3.413574 2.891743 4.192825 2.650918 4.228098 5.208090 5.217794 4.284664 1.776663 0.000000 3.220969 8.614213 2.183458 3.369661 2.864215 3.333471 4.603389 1.086488 5.321256 5.494126 3.283304 6.634311 6.770481 7.261596 2.271235 2.836247 3.888953 0.000000 4.073770 4.621227 4.058641 6.189490 2.630638 2.819708 2.195361 5.079467 1.094995 3.451516 4.947256 2.154338 3.927003 3.424045 6.244934 2.378249 2.346923 5.105192 0.000000 2.480044 4.567781 5.082383 6.882099 4.209472 2.667341 2.167087 5.579777 3.431169 1.094843 5.989923 3.920430 2.175731 3.434485 6.651791 4.633844 4.640476 5.370035 4.347195 0.000000 4.116809 8.832407 2.185029 2.168426 2.858578 3.833984 4.964875 3.287604 5.336578 6.081908 1.088094 6.648533 7.260245 7.502227 3.245854 3.710486 2.523932 4.276884 4.858916 6.177224 0.000000 5.844037 2.739929 6.481926 8.622400 5.028453 4.738854 3.454580 7.445511 2.176576 3.923196 7.356690 1.097348 3.457775 2.188204 8.663438 4.750964 4.725673 7.330339 2.478251 5.017773 7.166628 0.000000 4.913467 2.587144 7.211231 9.180626 6.044826 4.688502 3.463211 7.841661 3.925408 2.184455 8.139798 3.444112 1.093518 2.168845 9.010117 6.229390 6.227319 7.561756 5.020020 2.538047 8.160833 4.347495 0.000000 4.999675 11.044072 3.295086 2.177481 4.685259 5.379351 6.842731 2.239064 7.596676 7.724696 3.217622 8.987323 9.091548 9.653884 1.087320 5.010314 5.362173 2.798055 7.259396 7.441407 4.238832 9.661072 9.848883 0.000000 7.040791 0.989880 8.365757 10.516546 6.926718 6.200103 4.716418 9.241597 3.941250 4.415459 9.274176 2.546332 3.245018 1.987717 10.494092 6.757874 6.740455 9.018517 4.648883 5.381801 9.095447 2.390506 3.562927 11.456706 0.000000 2.4065234 0.2317333 0.2202410 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= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5416 LenP2D= 18395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.58D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 164 164 164 164 164 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -683.960879289444 -684.035576683977 -0.074697394533 -684.118052561385 -0.082475877409 -683.666450202948 0.451602358438 -684.169744076000 -0.503293873052 -684.205871232595 -0.036127156595 -684.206961372030 -0.001090139434 -684.207010137303 -0.000048765274 -684.207021387987 -0.000011250684 -684.207065797807 -0.000044409820 -684.207065809540 -0.000000011733 -684.207065980769 -0.000000171229 -684.207066039498 -0.000000058729 -684.207066060113 -0.000000020616 -684.207066061464 -0.000000001350 -684.207066061495 -0.000000000031 -684.207066061505 -0.000000000011 -684.207066062 17 6.821065417872e+02 -3.387556445082e+03 1.125502633700e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.71351405e+00 1.95946702e+00 -5.32734178e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.012570978 -0.022672141 -0.000182918 0.022676932 -0.013770422 0.000031767 0.056708097 0.014367412 0.005823462 -0.033194557 -0.008075324 0.013410990 -0.011894241 -0.000443313 -0.000316272 -0.010580972 -0.002183422 -0.000007997 -0.013537031 0.009923766 -0.000076246 -0.006497589 -0.002535894 -0.029447522 0.012241478 0.014940301 0.000029328 0.015784042 -0.012597645 0.000042056 0.011863185 0.001747756 0.034056825 -0.010936722 0.012803421 -0.000020698 0.000696071 -0.017853723 -0.000089744 -0.007727334 0.001956981 0.000079746 -0.030429809 -0.007735968 -0.022510068 0.005787655 0.006835356 -0.002090548 0.005691466 0.006554927 0.002799100 0.001060944 -0.000391386 -0.002939867 -0.005539920 0.003105885 -0.000011542 -0.006308952 -0.002378753 -0.000012808 0.002419699 0.000250924 0.003835053 0.003990210 0.007060971 0.000043811 0.005287728 -0.002233717 0.000030105 -0.004653293 -0.001112498 -0.002587779 0.009663893 0.014436506 0.000111767 0.056708097 0.012957761 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -684.222115713700 -684.222210495123 -0.000094781423 -684.222210197148 0.000000297975 -684.222211228238 -0.000001031090 -684.222271606546 -0.000060378308 -684.222271808255 -0.000000201709 -684.222271714787 0.000000093469 -684.222271856412 -0.000000141625 -684.222271861168 -0.000000004756 -684.222271861361 -0.000000000192 -684.222271861440 -0.000000000080 -684.222271861451 -0.000000000011 -684.222271861 12 6.810331636928e+02 -3.356311088769e+03 1.110614168074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 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 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 -18.824619 -18.768953 -14.058471 -13.976703 -10.006097 -10.003258 -9.968901 -9.945958 -9.942747 -9.941027 -9.938742 -9.933902 -9.931224 -9.924022 -9.905512 -1.004004 -0.967436 -0.930595 -0.812698 -0.807105 -0.723666 -0.710298 -0.689526 -0.662334 -0.605765 -0.587080 -0.543190 -0.537681 -0.523381 -0.510386 -0.479093 -0.464541 -0.449766 -0.430163 -0.424411 -0.408119 -0.390888 -0.390026 -0.386110 -0.382251 -0.366837 -0.358189 -0.354964 -0.344530 -0.343448 -0.321933 -0.310906 -0.259019 -0.237534 -0.229538 -0.219612 -0.203670 -0.196825 -0.108027 -0.068103 -0.019100 -0.013389 0.006714 0.026946 0.055107 0.069645 0.085257 0.087433 0.108424 0.116557 0.118751 0.130170 0.131717 0.137683 0.145457 0.159440 0.162680 0.174577 0.185403 0.197068 0.200449 0.213213 0.234369 0.243993 0.247566 0.267633 0.277056 0.282144 0.294600 0.298246 0.305567 0.311355 0.313248 0.330313 0.337272 0.339161 0.345608 0.351219 0.357473 0.363016 0.367603 0.375163 0.382533 0.389551 0.394165 0.404409 0.406788 0.429824 0.443674 0.451136 0.456319 0.462246 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1S 2S 24 H 1S 2S 25 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|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 1.13256 0.85912 0.97890 0.86748 1.30913 1.09597 0.95511 0.40859 0.24076 0.34524 1.13231 0.85943 0.95033 0.89691 1.03914 1.11285 1.30241 0.29111 0.30988 0.52000 1.15923 0.83107 0.83653 0.66318 0.97550 1.11240 0.99762 0.07356 0.36905 0.08315 1.15987 0.83031 0.89415 0.76234 1.05222 0.86551 0.97552 0.19589 0.26688 0.09398 1.17424 0.81418 0.72772 0.70263 0.78351 0.92086 0.96531 0.05758 0.14834 0.19927 1.17463 0.81379 0.79062 0.35070 0.92232 0.86327 0.67593 0.04451 0.06209 0.18663 1.17433 0.81392 0.74894 0.47138 0.89632 0.91159 0.80933 -0.08736 -0.28071 0.23752 1.17436 0.81433 0.76295 0.41849 0.88321 0.84395 0.87629 0.02721 0.23148 0.12936 1.17439 0.81399 0.75320 0.57023 0.92664 0.93349 0.74653 0.04109 0.10223 0.23848 1.17442 0.81401 0.75731 0.55608 0.92278 0.95484 0.72110 0.05860 0.15293 0.20992 1.17438 0.81437 0.77697 0.40389 0.83405 0.85854 0.89078 0.12428 0.22598 0.10659 1.17431 0.81412 0.74336 0.54198 0.91535 0.91388 0.80906 0.10175 0.11971 0.27037 1.17434 0.81410 0.75013 0.55231 0.93539 0.91304 0.78184 0.07631 0.10614 0.24163 1.17451 0.81402 0.78141 0.31572 0.76172 0.96646 0.78567 -0.00573 -0.08503 0.19120 1.17438 0.81430 0.76287 0.49015 0.93074 0.83380 0.83660 0.15349 0.24200 0.08209 0.50765 0.23739 0.50816 0.24591 0.51152 0.22864 0.51841 0.24054 0.50870 0.20802 0.51317 0.23389 0.51247 0.25920 0.50967 0.22759 0.51408 0.23602 0.48226 0.15496 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 O O N N C C C C C C C C C C C H H H H H H H H H H -0.192856 -0.414360 -0.101273 -0.096660 -0.493635 0.115512 0.304755 -0.161644 -0.300276 -0.321985 -0.209828 -0.403889 -0.345224 0.300045 -0.320424 0.254965 0.245931 0.259841 0.241049 0.283282 0.252943 0.228323 0.262733 0.249903 0.362774 0.00000 2.75863413e+00 1.83098475e+00 -3.87052953e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0117 4.6539 -0.9838 8.4730 -103.0527 -82.0835 -85.9745 7.8026 9.2422 2.4368 -12.6824 8.2867 4.3957 7.8026 9.2422 2.4368 198.6466 0.9079 4.0811 45.9603 43.4669 -43.0389 -11.4576 -1.8462 4.3528 -1.7316 -5947.5896 -468.4210 -226.9260 432.8400 333.5469 11.4774 -32.3481 8.6475 -27.8426 -870.2075 -991.5365 -129.0868 34.0822 -2.0361 -2.0947 0 -684.2222719 6.203E-9 2.875E-5 -9.4290776,6.1609458,3.2681319,5.8010676,6.8713824,1.8116696 C01 [X(C11H10N2O2)] 2.7586341 1.8309848 -0.387053 @ -0.000015175 -0.000035533 -0.000006920 0.000028692 -0.000007140 0.000000728 -0.000017382 0.000019770 0.000053024 0.000017748 0.000029981 0.000062477 0.000059162 0.000024326 0.000024379 0.000010067 0.000040345 -0.000005106 0.000042822 0.000033410 0.000013045 -0.000011009 0.000007124 -0.000031976 -0.000106467 -0.000037246 -0.000010756 0.000000528 -0.000034235 0.000008181 -0.000037330 -0.000047729 -0.000052208 0.000090402 -0.000012092 -0.000004667 -0.000017812 -0.000012331 0.000005504 -0.000030107 0.000048143 0.000008081 -0.000012005 -0.000025546 -0.000054962 0.000001292 -0.000009774 -0.000020812 -0.000016246 0.000006197 -0.000016396 0.000020047 -0.000017220 0.000007674 0.000014614 0.000010043 -0.000006676 0.000007763 0.000000432 0.000010061 -0.000001697 0.000017202 -0.000004293 -0.000016990 0.000010311 -0.000006888 0.000005880 -0.000004312 0.000011534 -0.000008760 0.000002327 0.000016692 -0.000008038 -0.000006454 0.000000281 192.1298999999999 AuxInfo=1/0/N:9,10,12,13,15,8,5,11,7,14,6,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1/rA:25O1ONN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s5;s6;s3;s7;s7;s3s4;s9;s10;s2s12s13;s4s8;s5;s5;s8;s9;s10;s11;s12;s13;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000052778 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:9,10,12,13,15,8,5,11,7,14,6,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1/rA:25O1ONN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s5;s6;s3;s7;s7;s3s4;s9;s10;s2s12s13;s4s8;s5;s5;s8;s9;s10;s11;s12;s13;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25706.inp" -scrdir="/scratch/" chk=000052778-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 000052778 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000127 0.000042 0.105132 0.027333 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.811452e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 880.4415303746 170 400 170 53 53 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 25 25 25 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 0 192.1298999999999 AuxInfo=1/0/N:9,10,12,13,15,8,5,11,7,14,6,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1/rA:25O1ONN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s5;s6;s3;s7;s7;s3s4;s9;s10;s2s12s13;s4s8;s5;s5;s8;s9;s10;s11;s12;s13;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.431762 0.000000 2.798664 8.035195 0.000000 4.446783 10.167853 2.270220 0.000000 2.449984 6.636026 1.457168 3.672024 0.000000 1.261642 5.720671 2.523520 4.578058 1.552634 0.000000 2.411713 4.229973 3.881609 5.998206 2.601426 1.493025 0.000000 3.206632 8.859018 1.401767 2.302647 2.556619 3.293695 4.697958 0.000000 3.709017 3.739385 4.441053 6.613794 2.991687 2.565447 1.422333 5.388854 0.000000 2.840869 3.681190 5.028015 7.017689 3.903774 2.504698 1.426023 5.689855 2.448654 0.000000 3.693169 8.962957 1.397471 1.345234 2.547531 3.557817 4.878104 2.247486 5.390446 5.984589 0.000000 4.872413 2.472395 5.848189 8.011277 4.398833 3.848782 2.460881 6.771179 1.407364 2.825854 6.772139 0.000000 4.241718 2.394305 6.304271 8.345265 5.064255 3.805704 2.462922 7.010239 2.832200 1.400930 7.252715 2.463307 0.000000 5.080040 1.396614 6.646230 8.780055 5.259396 4.326679 2.834736 7.473771 2.440886 2.433231 7.589189 1.418419 1.417975 0.000000 4.183621 10.105733 2.230972 1.406405 3.653015 4.434429 5.895181 1.395715 6.602690 6.852364 2.185680 8.003226 8.206980 8.711272 0.000000 3.154487 6.557811 2.110005 4.307076 1.107621 2.176520 2.852061 2.829930 2.912844 4.193085 3.317605 4.248552 5.212993 5.230899 4.063394 0.000000 3.170028 6.544000 2.088488 3.953289 1.106029 2.179424 2.845455 3.413574 2.891743 4.192825 2.650918 4.228098 5.208091 5.217794 4.284664 1.776663 0.000000 3.220969 8.614214 2.183459 3.369661 2.864216 3.333472 4.603389 1.086488 5.321256 5.494126 3.283304 6.634311 6.770481 7.261597 2.271235 2.836247 3.888953 0.000000 4.073770 4.621227 4.058641 6.189490 2.630638 2.819708 2.195362 5.079467 1.094996 3.451515 4.947256 2.154338 3.927003 3.424045 6.244934 2.378250 2.346923 5.105192 0.000000 2.480044 4.567781 5.082384 6.882098 4.209472 2.667341 2.167087 5.579777 3.431169 1.094843 5.989923 3.920429 2.175731 3.434485 6.651791 4.633844 4.640476 5.370035 4.347196 0.000000 4.116809 8.832407 2.185029 2.168426 2.858578 3.833984 4.964874 3.287604 5.336578 6.081908 1.088094 6.648532 7.260245 7.502228 3.245854 3.710486 2.523932 4.276885 4.858916 6.177225 0.000000 5.844037 2.739929 6.481926 8.622399 5.028452 4.738853 3.454580 7.445511 2.176576 3.923195 7.356689 1.097348 3.457775 2.188204 8.663437 4.750964 4.725673 7.330339 2.478251 5.017773 7.166628 0.000000 4.913468 2.587144 7.211231 9.180625 6.044826 4.688502 3.463211 7.841661 3.925407 2.184456 8.139799 3.444111 1.093518 2.168845 9.010117 6.229391 6.227320 7.561756 5.020020 2.538047 8.160833 4.347494 0.000000 4.999674 11.044073 3.295086 2.177481 4.685259 5.379351 6.842731 2.239064 7.596676 7.724696 3.217622 8.987323 9.091549 9.653884 1.087320 5.010314 5.362173 2.798056 7.259396 7.441407 4.238832 9.661072 9.848884 0.000000 7.040790 0.989879 8.365757 10.516546 6.926718 6.200103 4.716418 9.241597 3.941250 4.415459 9.274176 2.546332 3.245018 1.987717 10.494092 6.757874 6.740455 9.018517 4.648883 5.381801 9.095446 2.390506 3.562926 11.456707 0.000000 C11H10N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:9,10,12,13,15,8,5,11,7,14,6,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1/rA:25O1ONN2CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s5;s6;s3;s7;s7;s3s4;s9;s10;s2s12s13;s4s8;s5;s5;s8;s9;s10;s11;s12;s13;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.4065240 0.2317333 0.2202410 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= 6105 NPrTT= 31720 LenC2= 5416 LenP2D= 18395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.58D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 164 164 164 164 164 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -683.986762788519 -684.054298591960 -0.067535803442 -684.134665371172 -0.080366779212 -683.693439812010 0.441225559162 -684.186453238556 -0.493013426546 -684.220683397851 -0.034230159295 -684.222111496945 -0.001428099094 -684.222167023284 -0.000055526339 -684.222176277696 -0.000009254412 -684.222178122943 -0.000001845247 -684.222243757554 -0.000065634611 -684.222243833404 -0.000000075850 -684.222243897025 -0.000000063621 -684.222243989860 -0.000000092835 -684.222243999254 -0.000000009394 -684.222243999940 -0.000000000685 -684.222243999978 -0.000000000039 -684.222243999992 -0.000000000013 -684.222244000 18 6.810332946301e+02 -3.356311478167e+03 1.110614409162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147961. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.95D-15 1.28D-09 XBig12= 5.29D+02 1.78D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.95D-15 1.28D-09 XBig12= 1.87D+02 2.59D+00. 75 vectors produced by pass 2 Test12= 7.95D-15 1.28D-09 XBig12= 6.48D-01 7.56D-02. 75 vectors produced by pass 3 Test12= 7.95D-15 1.28D-09 XBig12= 6.72D-04 3.07D-03. 62 vectors produced by pass 4 Test12= 7.95D-15 1.28D-09 XBig12= 9.28D-08 2.65D-05. 11 vectors produced by pass 5 Test12= 7.95D-15 1.28D-09 XBig12= 6.47D-12 2.98D-07. 2 vectors produced by pass 6 Test12= 7.95D-15 1.28D-09 XBig12= 1.65D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 375 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.440 -16.185 117.137 2.945 2.185 81.044 404.587 -55.474 251.361 14.139 2.555 145.651 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1082.700S 2017-05-18T06:42:48.000+02:00 -18.82462 -18.76894 -14.05847 -13.97671 -10.00609 -10.00326 -9.96890 -9.94595 -9.94275 -9.94102 -9.93874 -9.93390 -9.93122 -9.92402 -9.90551 -1.00400 -0.96743 -0.93060 -0.81270 -0.80710 -0.72366 -0.71030 -0.68952 -0.66233 -0.60576 -0.58708 -0.54319 -0.53768 -0.52338 -0.51039 -0.47909 -0.46454 -0.44976 -0.43016 -0.42441 -0.40812 -0.39089 -0.39002 -0.38611 -0.38225 -0.36683 -0.35819 -0.35496 -0.34453 -0.34345 -0.32193 -0.31090 -0.25902 -0.23753 -0.22953 -0.21961 -0.20367 -0.19682 -0.10802 -0.06810 -0.01910 -0.01339 0.00672 0.02694 0.05511 0.06966 0.08526 0.08744 0.10843 0.11656 0.11875 0.13017 0.13172 0.13769 0.14547 0.15944 0.16268 0.17458 0.18541 0.19708 0.20045 0.21324 0.23440 0.24400 0.24758 0.26764 0.27707 0.28216 0.29461 0.29825 0.30557 0.31137 0.31323 0.33031 0.33729 0.33917 0.34562 0.35122 0.35747 0.36302 0.36761 0.37517 0.38255 0.38954 0.39414 0.40441 0.40678 0.42981 0.44368 0.45114 0.45633 0.46224 0.47444 0.48934 0.50117 0.51346 0.52174 0.57582 0.59533 0.60323 0.61171 0.61590 0.62634 0.63822 0.64189 0.66856 0.68298 0.71626 0.74644 0.75894 0.77905 0.79780 0.82024 0.83296 0.83658 0.86241 0.88024 0.88999 0.89218 0.91680 0.93588 0.96446 0.99361 1.01775 1.02451 1.05516 1.06388 1.08672 1.13076 1.17019 1.17901 1.20462 1.24089 1.27813 1.32965 1.42242 1.45914 1.47919 1.65915 1.68804 22.24882 22.41474 22.46460 22.47244 22.54070 22.55009 22.57239 22.63897 22.65754 22.67943 22.74850 31.45735 31.51725 41.48574 41.53074 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 O O N N C C C C C C C C C C C H H H H H H H H H H -0.192873 -0.414366 -0.101276 -0.096640 -0.493636 0.115567 0.304729 -0.161643 -0.300268 -0.321891 -0.209763 -0.403909 -0.345223 0.300060 -0.320478 0.254975 0.245910 0.259863 0.241009 0.283245 0.252879 0.228315 0.262734 0.249909 0.362769 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 O O N N C C C C C C C C C C C -0.192873 -0.051596 -0.101276 -0.096640 0.007249 0.115567 0.304729 0.098220 -0.059259 -0.038646 0.043116 -0.175594 -0.082488 0.300060 -0.070569 0.00000 2.76740653e+00 -1.66310014e+00 8.29257921e-01 2.17440466e+02 -1.61850292e+01 1.17136954e+02 2.94500587e+00 2.18537654e+00 8.10438817e+01 -12.8549 -5.1101 -3.4526 -0.0012 -0.0011 -0.0006 13.1611 28.3646 62.1881 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0642 28.3531 62.1786 71.7496 104.3571 148.6439 256.0203 273.3662 297.0889 328.5019 376.8822 398.8364 413.1974 445.4651 483.1418 565.0634 580.5808 616.9512 630.0914 651.4537 710.3608 720.4368 728.5934 763.0471 793.4994 802.8487 816.9336 841.5705 853.2673 878.8368 929.1810 960.9347 969.4285 999.1975 1002.1283 1014.0688 1055.6827 1107.0244 1108.0231 1143.6441 1165.6948 1183.2771 1224.3681 1233.2520 1262.1386 1270.6123 1308.4122 1317.7430 1347.8055 1363.8461 1395.8672 1434.7970 1436.8690 1462.8010 1483.1104 1504.7156 1572.9169 1607.5961 1625.4350 2987.1985 3048.5073 3121.2758 3151.5759 3156.3848 3178.7293 3225.7094 3226.5731 3255.1156 3575.6599 4.7694 5.2815 4.7425 4.6491 6.8608 6.3563 7.3030 5.7422 5.2707 2.4926 5.0124 1.3232 2.0867 5.5274 3.1884 2.5448 6.1742 3.1604 7.0412 3.3120 5.0307 1.3023 3.6284 1.4402 5.0939 1.3938 6.0842 1.4454 1.4393 6.2871 1.4990 2.0441 5.3325 1.3877 2.6204 3.2492 1.7092 1.4222 1.8055 1.3444 1.4345 1.1269 1.6379 2.3192 2.7999 1.9196 1.4803 1.4755 4.3453 3.3660 4.6384 2.8742 1.9926 1.8569 3.4003 2.5522 7.0532 7.9745 6.6869 1.0610 1.0992 1.0887 1.0952 1.0891 1.0970 1.0934 1.0953 1.1098 1.0661 0.0004 0.0025 0.0108 0.0141 0.0440 0.0827 0.2820 0.2528 0.2741 0.1585 0.4195 0.1240 0.2099 0.6463 0.4385 0.4787 1.2262 0.7088 1.6470 0.8281 1.4957 0.3982 1.1348 0.4941 1.8897 0.5293 2.3924 0.6031 0.6174 2.8610 0.7625 1.1121 2.9527 0.8163 1.5505 1.9686 1.1223 1.0269 1.3060 1.0360 1.1485 0.9296 1.4466 2.0782 2.6279 1.8259 1.4931 1.5096 4.6507 3.6889 5.3248 3.4862 2.4239 2.3410 4.4067 3.4047 10.2813 12.1424 10.4091 5.5782 6.0189 6.2491 6.4093 6.3927 6.5310 6.7032 6.7182 6.9283 8.0310 1.8912 2.1425 1.5206 2.7929 0.0426 1.1228 0.6561 0.0645 2.5771 1.0942 16.9651 113.2330 37.0888 6.7301 11.5651 19.9769 28.3453 15.8308 2.0784 15.4133 4.9452 21.9800 0.0603 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