Gaussian 09 GINC-KIMIK2025 CBGUSER 000256707 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 209.59079999999994 0 1 AuxInfo=1/0/N:15,8,9,12,13,7,10,5,14,6,11,1,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2/rA:25ClN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s5;s2s3;s3s4s7;s8;s9;s1s12s13;s10;s7;s8;s9;s12;s13;s15;s15;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2875.inp" -scrdir="/scratch/" chk=000256707.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256707 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 3 2 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 4 4 4 5 5 5 6 7 7 8 8 9 9 10 12 12 13 13 15 15 15 14 6 10 10 11 11 24 25 6 8 9 7 11 16 12 17 13 18 15 14 19 14 20 21 22 23 1.7266 1.3679 1.3741 1.3665 1.3824 1.3862 1.0043 1.0106 1.4828 1.4052 1.4057 1.4016 1.4179 1.0823 1.3965 1.0906 1.3968 1.0937 1.4905 1.397 1.0895 1.3964 1.0899 1.1022 1.1021 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 11 11 24 6 6 8 2 2 5 6 6 11 5 5 12 5 5 13 2 2 3 3 3 4 8 8 14 9 9 14 1 1 12 10 10 10 21 21 22 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 10 11 24 25 25 8 9 9 5 7 7 11 16 16 12 17 17 13 18 18 3 15 15 4 7 7 14 19 19 14 20 20 12 13 13 21 22 23 22 23 23 117.716 117.0088 119.9492 118.9736 116.6563 120.0703 119.9227 120.0056 116.61 121.8095 121.5802 117.3267 121.2823 121.3649 120.231 120.1311 119.6349 120.2073 119.6741 120.1163 124.5323 117.6517 117.8159 116.301 121.5827 122.0709 118.6773 120.6877 120.6348 118.6858 120.6137 120.6997 118.8598 118.9545 122.1855 110.5813 111.2814 112.0192 106.8254 107.593 108.3249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 11 11 10 10 24 24 25 25 8 8 9 9 6 6 9 9 6 6 8 8 2 2 5 5 6 6 16 16 5 5 17 17 5 5 18 18 2 2 2 3 3 3 8 8 19 19 9 9 20 20 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 6 6 10 10 10 10 11 11 11 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 5 7 3 15 2 15 4 7 3 7 3 7 2 7 2 7 12 17 12 17 13 18 13 18 11 16 11 16 3 4 3 4 14 19 14 19 14 20 14 20 21 22 23 21 22 23 1 13 1 13 1 12 1 12 179.4235 -0.7888 -0.0405 -179.911 1.3211 -178.8086 175.785 -1.8121 165.0807 -17.335 9.4534 -172.9623 -140.4311 39.7807 39.1355 -140.6528 -179.6578 0.9876 0.776 -178.5785 179.409 -1.1409 -1.0241 178.4259 0.2915 -177.8727 -179.9312 1.9045 1.0586 -176.3993 179.2212 1.7634 -0.0481 -179.8817 179.3096 -0.5239 0.5348 -179.786 -178.9129 0.7663 -73.9221 44.638 166.0699 106.1986 -135.2414 -13.8094 179.6932 -0.4497 -0.4731 179.3839 -179.9369 0.2062 0.3842 -179.4727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 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= 6555 NPrTT= 33240 LenC2= 5841 LenP2D= 19557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.20D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00016 0.00835 0.01539 0.01824 0.01862 0.01882 0.01933 0.02010 0.02033 0.02067 0.02078 0.02091 0.02111 0.02133 0.02135 0.02139 0.02178 0.02644 0.03125 0.07267 0.07622 0.14304 0.15484 0.15991 0.16002 0.16013 0.16023 0.16038 0.16081 0.16138 0.16607 0.20648 0.22001 0.23156 0.23770 0.24399 0.24950 0.25067 0.25231 0.25379 0.25610 0.28564 0.31889 0.33239 0.33419 0.33490 0.33591 0.34439 0.34835 0.34933 0.34950 0.35915 0.38749 0.41351 0.41781 0.41926 0.44694 0.45578 0.45940 0.46203 0.47067 0.47392 0.47722 0.48055 0.48991 0.49940 0.52347 0.52549 RFO step: Lambda=-7.86519661D-09. 1 2 3 0.00693602 0.00003538 0.00000000 0.00003271 0.00000036 0.00000036 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 3.44661 2.60961 2.58104 2.58302 2.59920 2.60428 1.91968 1.92407 2.81983 2.68558 2.68617 2.66717 2.69293 2.06526 2.66473 2.06854 2.66310 2.06669 2.85244 2.66208 2.06664 2.66201 2.06684 2.08716 2.08770 2.07855 2.05029 2.03449 2.12870 2.05694 2.09755 2.13809 2.07857 2.06653 2.02903 2.10972 2.14443 2.05339 2.13128 2.09852 2.11434 2.10890 2.05994 2.11585 2.05551 2.11183 2.19460 2.04250 2.04609 2.02184 2.12389 2.13746 2.07306 2.10865 2.10148 2.07215 2.10866 2.10237 2.07640 2.08234 2.12444 1.92422 1.92392 1.92353 1.86605 1.91375 1.91151 -3.14100 0.00146 0.00066 -3.14016 -0.00178 3.13904 -3.14034 0.00080 3.14143 0.00029 0.00049 -3.14065 3.11409 -0.02839 -0.02656 3.11415 3.14115 -0.00342 -0.00139 3.13722 -3.14084 0.00163 0.00166 -3.13905 -0.00229 3.13632 3.14023 -0.00434 0.00113 -3.14095 -3.13754 0.00356 0.00013 3.14075 -3.13856 0.00206 -0.00066 3.14103 3.14002 -0.00147 -1.01017 1.04598 -3.12519 2.13213 -2.09491 0.01711 -3.14142 0.00092 0.00113 -3.13971 -3.14149 -0.00066 0.00000 3.14084 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 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 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00016 0.00017 -0.00003 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 -0.00001 -0.00004 0.00005 0.00002 0.00004 -0.00006 0.00001 0.00004 -0.00005 0.00002 -0.00003 0.00001 0.00000 -0.00011 0.00011 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00023 -0.00009 -0.00012 -0.00019 0.00086 -0.00068 -0.00003 -0.00045 -0.00011 0.00063 0.00038 -0.00037 -0.00029 -0.00009 -0.00019 -0.00040 -0.00002 -0.00024 0.00709 0.00752 0.00686 0.00728 0.00014 0.00094 0.00038 0.00117 -0.00024 -0.00042 -0.00047 -0.00064 0.00070 0.00150 0.00026 0.00106 -0.00043 -0.00021 -0.00122 -0.00099 -0.00002 0.00027 -0.00080 -0.00050 0.00020 0.00023 0.00038 0.00042 0.01357 0.01342 0.01243 0.01425 0.01410 0.01311 -0.00008 -0.00026 -0.00037 -0.00055 -0.00001 0.00017 -0.00004 0.00014 0.00004 -0.00003 0.00004 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00004 -0.00001 0.00006 -0.00014 0.00006 0.00006 -0.00003 0.00004 0.00002 -0.00004 -0.00009 -0.00003 0.00012 0.00012 0.00008 0.00008 -0.00008 -0.00009 -0.00017 -0.00024 -0.00009 -0.00016 0.00002 0.00000 -0.00006 -0.00008 -0.00003 -0.00001 0.00005 0.00007 -0.00001 -0.00002 0.00006 0.00005 -0.00007 -0.00007 -0.00006 -0.00006 0.00003 -0.00001 0.00005 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00048 0.00028 0.00039 0.00043 0.00023 0.00033 -0.00002 0.00001 0.00002 0.00005 0.00000 -0.00003 0.00002 -0.00002 0.00003 -0.00005 0.00000 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00014 0.00018 -0.00004 0.00005 -0.00005 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00004 0.00001 0.00006 -0.00007 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00009 0.00009 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00019 -0.00010 -0.00006 -0.00033 0.00092 -0.00062 -0.00006 -0.00041 -0.00010 0.00059 0.00028 -0.00041 -0.00018 0.00003 -0.00011 -0.00033 -0.00011 -0.00032 0.00692 0.00728 0.00677 0.00713 0.00016 0.00094 0.00032 0.00109 -0.00027 -0.00043 -0.00042 -0.00058 0.00069 0.00149 0.00032 0.00111 -0.00050 -0.00027 -0.00128 -0.00105 0.00001 0.00027 -0.00075 -0.00049 0.00020 0.00022 0.00036 0.00038 0.01405 0.01370 0.01282 0.01468 0.01433 0.01345 -0.00009 -0.00024 -0.00035 -0.00050 -0.00001 0.00014 -0.00003 0.00012 3.44664 2.60955 2.58105 2.58301 2.59925 2.60428 1.91968 1.92407 2.81983 2.68558 2.68617 2.66718 2.69291 2.06526 2.66474 2.06854 2.66309 2.06670 2.85243 2.66207 2.06664 2.66201 2.06684 2.08702 2.08788 2.07852 2.05034 2.03444 2.12869 2.05696 2.09754 2.13811 2.07854 2.06654 2.02903 2.10968 2.14447 2.05340 2.13133 2.09845 2.11434 2.10894 2.05991 2.11585 2.05548 2.11186 2.19460 2.04241 2.04618 2.02181 2.12391 2.13746 2.07304 2.10865 2.10149 2.07214 2.10866 2.10239 2.07639 2.08233 2.12446 1.92441 1.92382 1.92347 1.86572 1.91467 1.91089 -3.14106 0.00105 0.00056 -3.13957 -0.00149 3.13864 -3.14052 0.00083 3.14132 -0.00003 0.00038 -3.14097 3.12101 -0.02111 -0.01979 3.12127 3.14131 -0.00249 -0.00107 3.13832 -3.14112 0.00120 0.00124 -3.13963 -0.00160 3.13781 3.14055 -0.00323 0.00063 -3.14122 -3.13882 0.00251 0.00013 3.14102 -3.13931 0.00158 -0.00047 3.14125 3.14038 -0.00109 -0.99612 1.05968 -3.11237 2.14681 -2.08058 0.03055 -3.14152 0.00068 0.00078 -3.14021 -3.14150 -0.00051 -0.00003 3.14096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.025296 0.006936 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -4.358956e-08 Optimization completed on the basis of negligible forces. -- 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 4 4 4 5 5 5 6 7 7 8 8 9 9 10 12 12 13 13 15 15 15 14 6 10 10 11 11 24 25 6 8 9 7 11 16 12 17 13 18 15 14 19 14 20 21 22 23 1.8239 1.3809 1.3658 1.3669 1.3754 1.3781 1.0159 1.0182 1.4922 1.4211 1.4215 1.4114 1.425 1.0929 1.4101 1.0946 1.4093 1.0936 1.5094 1.4087 1.0936 1.4087 1.0937 1.1045 1.1048 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 10 11 11 24 6 6 8 2 2 5 6 6 11 5 5 12 5 5 13 2 2 3 3 3 4 8 8 14 9 9 14 1 1 12 10 10 10 21 21 22 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 10 11 24 25 25 8 9 9 5 7 7 11 16 16 12 17 17 13 18 18 3 15 15 4 7 7 14 19 19 14 20 20 12 13 13 21 22 23 22 23 23 117.4729 116.5676 121.9653 117.8537 120.181 122.5033 119.0931 118.4036 116.255 120.8781 122.8669 117.6504 122.1131 120.2362 121.1429 120.8311 118.0258 121.2291 117.7718 120.9991 125.7411 117.0266 117.2323 115.8427 121.6897 122.4676 118.7774 120.8165 120.406 118.7254 120.8174 120.4572 118.969 119.3095 121.7215 110.2498 110.2324 110.2102 106.9169 109.65 109.5215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 6 6 11 11 10 10 24 24 25 25 8 8 9 9 6 6 9 9 6 6 8 8 2 2 5 5 6 6 16 16 5 5 17 17 5 5 18 18 2 2 2 3 3 3 8 8 19 19 9 9 20 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 6 6 10 10 10 10 11 11 11 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 5 7 3 15 2 15 4 7 3 7 3 7 2 7 2 7 12 17 12 17 13 18 13 18 11 16 11 16 3 4 3 4 14 19 14 19 14 20 14 20 21 22 23 21 22 23 1 13 1 13 1 12 1 -179.9662 0.0836 0.0379 -179.9178 -0.1018 179.8538 -179.9282 0.0457 179.9905 0.0168 0.0279 -179.9458 178.424 -1.6268 -1.5216 178.4276 179.9746 -0.1962 -0.0794 179.7498 -179.9571 0.0933 0.0951 -179.8546 -0.1313 179.6982 179.9219 -0.2487 0.0647 -179.9631 -179.768 0.2041 0.0073 179.952 -179.8265 0.1181 -0.038 179.9676 179.91 -0.0844 -57.8787 59.9301 -179.0603 122.1618 -120.0295 0.9802 -179.9904 0.0528 0.0647 -179.8921 -179.9943 -0.0376 0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.59079999999994 AuxInfo=1/0/N:15,8,9,12,13,7,10,5,14,6,11,1,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2/rA:25ClN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s5;s2s3;s3s4s7;s8;s9;s1s12s13;s10;s7;s8;s9;s12;s13;s15;s15;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.711722 0.000000 8.767822 2.425786 0.000000 9.216072 4.158842 2.351756 0.000000 4.500980 2.426242 4.267766 4.967679 0.000000 5.983721 1.367877 2.786244 3.697915 1.482767 0.000000 6.820182 2.420027 2.444339 2.453387 2.517864 1.401563 0.000000 3.988249 3.620056 5.139680 5.377296 1.405179 2.502220 3.033815 0.000000 3.989045 2.913755 5.093909 6.077618 1.405718 2.500824 3.697893 2.434376 0.000000 8.070072 1.374120 1.366510 3.590801 3.687455 2.346846 2.745893 4.772929 4.253934 0.000000 8.202142 2.775186 1.382439 1.386166 3.790508 2.408199 1.417908 4.406553 4.846642 2.343990 0.000000 2.694664 4.785625 6.500614 6.726149 2.429149 3.785320 4.393558 1.396502 2.811345 6.034544 5.785143 0.000000 2.695422 4.275135 6.464675 7.299838 2.429627 3.784620 4.877303 2.811321 1.396847 5.632144 6.128153 2.445353 0.000000 1.726578 5.022436 7.041395 7.553173 2.774416 4.257171 5.130677 2.402983 2.402826 6.368602 6.496102 1.397025 1.396376 0.000000 9.018914 2.451737 2.447441 4.797325 4.875785 3.702464 4.236370 6.032542 5.166145 1.490540 3.706339 7.204665 6.494734 7.378759 0.000000 6.582284 3.400388 3.425779 2.728957 2.761102 2.170516 1.082317 2.835774 4.004203 3.827955 2.186179 4.092488 4.976318 4.985923 5.318361 0.000000 4.849835 3.914177 4.968972 4.873319 2.168502 2.717006 2.796040 1.090575 3.423365 4.850894 4.080206 2.155394 3.901821 3.393576 6.191547 2.418150 0.000000 4.858520 2.659082 4.875291 6.157278 2.166680 2.707698 3.963596 3.423072 1.093705 3.889867 4.879200 3.904886 2.163441 3.399403 4.583277 4.472930 4.323769 0.000000 2.844251 5.726267 7.276793 7.272171 3.420924 4.666027 5.083257 2.165715 3.900792 6.917220 6.459005 1.089524 3.429219 2.165628 8.124062 4.624828 2.491846 4.994306 0.000000 2.847074 4.960500 7.219238 8.191436 3.421367 4.664554 5.810555 3.901187 2.165572 6.287998 6.995310 3.430138 1.089917 2.166056 6.985348 5.962812 4.991665 2.500703 4.324613 0.000000 9.146278 2.859965 3.090266 5.347890 5.175548 4.115758 4.733178 6.459415 5.213435 2.142792 4.278530 7.552171 6.514695 7.551878 1.102184 5.788614 6.756346 4.441160 8.539251 6.863128 0.000000 8.824237 2.673826 3.266448 5.589266 4.957159 3.991978 4.746240 6.057463 5.159124 2.151437 4.419403 7.132944 6.386536 7.252656 1.102069 5.810426 6.266207 4.612627 8.035776 6.835646 1.769904 0.000000 10.032956 3.375635 2.562037 4.785723 5.784385 4.497116 4.766754 6.859314 6.197153 2.160122 3.937434 8.096408 7.542561 8.370721 1.101505 5.830267 6.885944 5.651916 8.967535 8.067911 1.778210 1.786394 0.000000 9.124687 4.771519 3.260052 1.004324 5.134536 4.057286 2.678912 5.297095 6.335024 4.407859 2.078496 6.582936 7.446233 7.527962 5.698622 2.548923 4.662462 6.565508 7.000786 8.391324 6.265947 6.427093 5.737785 0.000000 10.163013 4.710719 2.519394 1.010622 5.834478 4.481095 3.353119 6.303126 6.902899 3.878066 2.073647 7.670933 8.172521 8.482449 4.849336 3.726970 5.789070 6.890319 8.223484 9.036749 5.418621 5.690200 4.607831 1.714862 0.000000 1.4186372 0.2275670 0.2011256 -9.97043 -9.96314 -9.95479 -9.92136 -9.91881 -9.91822 -9.91690 -9.91407 -9.91360 -9.88411 -9.18818 -7.01340 -7.00017 -6.99950 -0.91011 -0.85763 -0.83237 -0.80054 -0.77307 -0.72791 -0.69610 -0.67595 -0.65582 -0.59340 -0.57817 -0.56415 -0.53619 -0.50402 -0.49137 -0.46112 -0.44201 -0.42787 -0.42290 -0.41386 -0.39825 -0.39178 -0.38867 -0.36580 -0.36178 -0.35398 -0.33911 -0.32670 -0.32384 -0.31293 -0.29112 -0.27213 -0.25777 -0.24273 -0.24092 -0.21563 -0.20805 -0.19398 -0.07537 -0.04934 -0.04723 -0.02146 0.02276 0.05544 0.07453 0.09032 0.10164 0.10568 0.11480 0.12218 0.14419 0.15093 0.15341 0.15756 0.16806 0.17897 0.18826 0.19171 0.19788 0.20339 0.20987 0.21787 0.24865 0.25872 0.25945 0.26678 0.28008 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4.835511 7.220545 8.390520 3.459548 4.693307 5.972253 3.922166 2.182080 6.172487 7.117969 3.448843 1.093724 2.177740 6.760672 6.257733 5.016429 2.532824 4.346865 0.000000 9.027392 2.743230 3.198118 5.477416 5.048713 4.048256 4.740131 6.398820 4.983806 2.156934 4.358089 7.449530 6.265704 7.371639 1.104480 5.814024 6.799744 4.135654 8.467519 6.558403 0.000000 9.050354 2.757144 3.185569 5.461198 5.064326 4.056938 4.738182 6.420589 4.996177 2.156925 4.347660 7.473501 6.281619 7.392955 1.104761 5.810383 6.823527 4.140333 8.494265 6.571404 1.774960 0.000000 10.149617 3.370101 2.521649 4.718072 5.796383 4.499483 4.743334 7.044573 6.048121 2.152999 3.893910 8.260573 7.421708 8.402552 1.099923 5.811175 7.226001 5.326458 9.212110 7.849534 1.801873 1.800678 0.000000 9.386305 4.803263 3.276641 1.015850 5.192610 4.093355 2.702449 5.283992 6.514523 4.421932 2.100830 6.628439 7.652610 7.679787 5.725545 2.543958 4.534293 6.765850 6.995625 8.646749 6.382136 6.367004 5.716194 0.000000 10.384284 4.691215 2.476517 1.018176 5.864703 4.487625 3.358391 6.334236 6.996343 3.836610 2.060845 7.738696 8.293050 8.595032 4.806674 3.732566 5.799255 6.971551 8.279743 9.178351 5.534225 5.513544 4.502119 1.763123 0.000000 1.4199373 0.2229091 0.1929045 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= 172 172 172 172 172 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 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= 6555 NPrTT= 33240 LenC2= 5820 LenP2D= 19473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.89D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1048.36917010306 -1048.43409156941 -0.064921466352 -1048.59889296538 -0.164801395974 -1048.59238533226 0.006507633125 -1048.62731383046 -0.034928498201 -1048.63147165214 -0.004157821688 -1048.63168447948 -0.000212827333 -1048.63170641263 -0.000021933150 -1048.63171016106 -0.000003748436 -1048.63180259284 -0.000092431772 -1048.63180283552 -0.000000242684 -1048.63180275908 0.000000076436 -1048.63180290682 -0.000000147734 -1048.63180291687 -0.000000010049 -1048.63180291762 -0.000000000757 -1048.63180291768 -0.000000000062 -1048.63180291766 0.000000000022 -1048.63180292 17 1.044957629411e+03 -4.405860813803e+03 1.340693295100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.75045483e-01 1.26022359e+00 -6.12474450e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.045603090 -0.000388550 0.000230763 -0.005946132 -0.011568487 -0.000618260 -0.000536017 0.004790341 -0.001932502 0.003515845 -0.007579320 0.006435265 -0.012958258 0.000783108 -0.000073895 0.001572724 -0.002944914 0.001121928 -0.004109250 0.001254437 0.001860499 -0.002158204 0.006086256 0.000173164 -0.003845447 -0.008372872 -0.002701772 0.008606457 0.013819227 -0.000607199 -0.009974625 -0.003648410 -0.002207259 0.000678263 0.006493017 0.003639737 -0.001179877 -0.006714357 -0.003390202 -0.020917219 0.001024574 0.000244669 -0.007122812 -0.010311206 0.004068295 0.003526819 0.006704263 -0.002122756 -0.001594092 0.002049449 0.001749290 -0.001434880 0.000638056 0.000627679 0.002354322 0.001680037 0.001396106 0.002127912 -0.001549318 -0.001153786 0.001264500 -0.001405103 -0.002342076 0.002645643 0.000295611 -0.000111636 0.000555266 0.003289943 -0.001196711 0.006822187 0.011252071 -0.002526643 -0.007496217 -0.005677848 -0.000562698 0.045603090 0.007504388 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1048.64119030847 -1048.64122931430 -0.000039005821 -1048.64122942594 -0.000000111648 -1048.64122943394 -0.000000007996 -1048.64122946887 -0.000000034927 -1048.64122946944 -0.000000000576 -1048.64122946952 -0.000000000081 -1048.64122946950 0.000000000026 -1048.64122946951 -0.000000000009 -1048.64122947 9 1.044476608645e+03 -4.386257360410e+03 1.331176335833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 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 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 -100.704672 -14.027866 -13.996286 -13.989897 -9.995631 -9.972038 -9.971414 -9.960870 -9.928774 -9.925652 -9.925065 -9.922504 -9.917995 -9.914681 -9.885055 -9.183697 -7.009383 -6.995834 -6.995364 -0.911856 -0.858273 -0.814398 -0.797460 -0.764300 -0.725982 -0.693696 -0.676925 -0.653820 -0.594876 -0.580241 -0.561196 -0.536304 -0.504845 -0.490861 -0.460850 -0.442594 -0.426673 -0.420501 -0.407941 -0.399970 -0.390766 -0.384893 -0.360400 -0.358558 -0.353176 -0.341145 -0.326922 -0.320687 -0.320293 -0.287362 -0.270274 -0.260288 -0.242395 -0.241922 -0.216495 -0.208265 -0.198683 -0.086486 -0.057204 -0.041680 -0.015646 -0.015389 0.049458 0.066151 0.082329 0.097599 0.110352 0.114876 0.115738 0.142144 0.143979 0.151135 0.158994 0.168352 0.176102 0.190563 0.191397 0.201667 0.203728 0.219284 0.228242 0.248567 0.251941 0.258335 0.267143 0.280385 0.282346 0.295932 0.297882 0.304297 0.309055 0.320484 0.324808 0.342129 0.345603 0.358131 0.363044 0.369997 0.373606 0.383027 0.385891 0.387605 0.400251 0.401507 0.405447 0.408565 0.419427 0.433619 0.441872 0.469733 0.477547 0.478538 0.504399 0.514909 0.523790 0.537589 0.557842 0.579473 0.596207 0.606638 0.610717 0.629526 0.643312 0.672271 0.686500 0.686939 0.702504 0.706491 0.727993 0.762556 0.783620 0.803736 0.814215 0.875557 0.885357 0.893341 0.912776 0.924308 0.931135 0.958696 0.974180 0.990794 1.013551 1.034859 1.054265 1.070989 1.096609 1.121770 1.139308 1.189195 1.205272 1.247837 1.289233 1.310230 1.340918 1.400575 1.433949 1.467730 1.519273 5.873033 5.905239 5.908249 8.808350 22.280251 22.442333 22.463484 22.510860 22.560875 22.587390 22.639364 22.676037 22.696058 22.725139 22.774278 31.459356 31.537620 31.563599 217.710228 137.016888 22.045959 22.045481 22.045075 15.956908 15.956504 15.956878 15.954847 15.953705 15.954411 15.954533 15.954494 15.953004 15.954025 15.955036 21.398081 20.479140 20.497407 20.497595 1.804537 1.925403 1.848625 2.104821 2.237063 1.790756 1.614945 1.951788 1.525073 1.840026 1.555570 1.533501 1.575966 1.457237 1.327670 1.565619 1.555791 1.339009 1.578910 1.495912 1.051299 1.231209 1.598452 1.004212 1.586306 1.113609 1.218391 1.676888 1.393113 1.393927 1.640003 2.375319 1.579260 1.144059 1.924031 1.655419 1.590293 1.904315 1.600195 1.455480 1.669327 1.780853 2.645498 1.299442 1.901520 1.282056 1.272594 1.157092 1.919712 1.285646 1.644824 1.255473 1.216404 1.274152 1.354799 1.458913 1.241891 1.038457 1.237634 1.366066 1.228073 1.725564 1.242081 1.462215 1.506952 1.277623 1.334418 1.451848 1.503773 1.369120 1.996781 1.362712 2.004174 1.384217 1.449715 1.767840 1.971472 1.951526 1.691596 1.933380 1.529314 2.094652 2.243159 2.086418 1.524171 2.182273 2.255363 2.358360 2.368901 1.558568 2.459553 2.159268 1.542342 1.663656 2.785757 1.827290 2.613254 2.988790 2.910135 2.726838 2.056292 2.931078 2.349143 2.837445 2.292533 3.161415 2.604504 2.156614 2.354085 2.475382 2.592478 2.614301 2.612477 2.713442 2.829526 2.683976 2.772736 2.986999 2.587019 2.880304 2.985459 2.937673 2.903644 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1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 0.74383 1.22402 0.97460 1.01036 1.08791 0.92844 1.78188 1.80335 1.80232 0.22891 0.22723 0.22792 0.65781 0.93129 0.91158 0.56646 0.96934 0.97997 1.15972 0.83031 0.88135 0.76014 0.98303 1.07517 0.88126 0.00492 0.21183 0.30374 1.15973 0.83034 0.88654 0.73024 1.13751 0.91166 0.88958 0.29693 -0.08425 0.30988 1.15906 0.83134 0.81889 0.74256 0.98230 0.96793 1.20387 0.21466 0.16867 0.54024 1.17436 0.81382 0.75428 0.46694 0.90122 0.92206 0.78029 -0.10931 -0.27391 0.22069 1.17443 0.81385 0.77175 0.37398 0.92314 0.88849 0.74583 -0.11161 0.02980 0.21344 1.17423 0.81411 0.73969 0.52208 0.89576 0.93254 0.83356 0.05197 0.18863 0.27316 1.17437 0.81400 0.75186 0.55646 0.91843 0.93681 0.75785 0.05613 0.13988 0.24428 1.17440 0.81397 0.75589 0.56444 0.92470 0.95105 0.73015 0.05172 0.17458 0.21898 1.17451 0.81413 0.78421 0.34932 0.87049 0.91220 0.73342 0.15832 0.01501 0.20875 1.17445 0.81407 0.77905 0.25117 0.91709 0.85642 0.76326 0.13508 -0.06106 0.18370 1.17437 0.81406 0.75115 0.52905 0.92235 0.92358 0.77368 0.04202 0.06825 0.23366 1.17438 0.81406 0.75172 0.53506 0.92187 0.92792 0.76893 0.00971 0.08294 0.23505 1.17453 0.81396 0.75324 0.64266 0.74785 0.95834 0.81932 -0.04361 -0.01206 0.25021 1.17418 0.81429 0.72737 0.70565 0.92997 0.88073 0.92811 0.21589 0.16477 0.21399 0.51475 0.27416 0.51798 0.26328 0.50771 0.19760 0.51191 0.23362 0.51151 0.23245 0.50566 0.25721 0.50557 0.25758 0.50834 0.24764 0.49364 0.19035 0.48644 0.18023 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 Cl N N N C C C C C C C C C C C H H H H H H H H H H -0.057209 -0.091451 -0.068160 -0.629524 0.349563 0.176876 -0.425724 -0.350078 -0.359883 -0.020367 0.186773 -0.232160 -0.221630 -0.104448 -0.754948 0.211087 0.218741 0.294693 0.254475 0.256048 0.237132 0.236850 0.244012 0.316009 0.333324 0.00000 -9.62826231e-01 1.31840396e+00 5.15367587e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4473 3.3510 0.1310 4.1516 -99.1163 -75.4939 -98.9379 -7.8043 -0.3982 0.6682 -7.9336 15.6888 -7.7552 -7.8043 -0.3982 0.6682 -193.0003 37.0255 -7.2115 -61.1751 36.1426 -1.0806 -36.3560 -3.9726 -0.0585 -1.7143 -5876.3136 -891.8509 -113.5205 -147.1441 -14.7251 -85.7493 -7.5623 -5.3160 -15.5330 -913.8292 -1015.0355 -207.1056 3.3852 -7.3199 16.3225 0 -1048.6412295 2.314E-9 8.65E-6 -5.8984257,11.6642173,-5.7657916,-5.802328,-0.2960751,0.4967757 C01 [X(C11H10Cl1N3)] -0.9628262 1.318404 0.0515368 @ 0.000005949 -0.000001249 0.000000631 0.000010976 0.000013510 -0.000004288 -0.000005883 -0.000010055 -0.000005985 -0.000002451 -0.000002382 0.000000682 0.000002228 -0.000003367 0.000005694 0.000000400 -0.000020971 -0.000008396 -0.000001012 0.000004109 0.000002182 -0.000007323 0.000000034 -0.000001219 -0.000004681 0.000001091 0.000000166 -0.000022800 0.000006571 0.000024280 0.000017382 0.000011223 -0.000003041 0.000010712 0.000000228 0.000000711 0.000004661 -0.000001319 0.000000024 -0.000016113 0.000000589 0.000000549 -0.000023813 0.000019414 0.000003877 -0.000000579 0.000000752 -0.000001929 -0.000003191 0.000001856 0.000001129 -0.000001352 -0.000001241 -0.000000936 -0.000000572 -0.000001955 0.000000525 -0.000000984 -0.000001182 0.000000103 0.000013860 -0.000019168 0.000005780 0.000014227 -0.000012403 -0.000015443 0.000008912 0.000011132 -0.000004952 0.000000842 0.000001776 0.000000916 0.000000604 0.000003007 -0.000001060 209.59079999999994 AuxInfo=1/0/N:15,8,9,12,13,7,10,5,14,6,11,1,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2/rA:25ClN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s5;s2s3;s3s4s7;s8;s9;s1s12s13;s10;s7;s8;s9;s12;s13;s15;s15;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000256707 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H10ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.59079999999994 0 1 AuxInfo=1/0/N:15,8,9,12,13,7,10,5,14,6,11,1,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2/rA:25ClN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s5;s2s3;s3s4s7;s8;s9;s1s12s13;s10;s7;s8;s9;s12;s13;s15;s15;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3949.inp" -scrdir="/scratch/" chk=000256707-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 000256707 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 3 2 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| 0.000028 0.000012 0.024948 0.008244 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.280068e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 961.9631962549 178 412 178 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 209.59079999999994 AuxInfo=1/0/N:15,8,9,12,13,7,10,5,14,6,11,1,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2/rA:25ClN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s5;s2s3;s3s4s7;s8;s9;s1s12s13;s10;s7;s8;s9;s12;s13;s15;s15;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.837969 0.000000 8.935739 2.432050 0.000000 9.444614 4.159179 2.333149 0.000000 4.647182 2.440642 4.293997 5.003570 0.000000 6.138894 1.380944 2.803716 3.711303 1.492187 0.000000 7.028473 2.428918 2.445783 2.457330 2.550407 1.411404 0.000000 4.104201 3.762450 5.237435 5.367941 1.421148 2.554469 3.022011 0.000000 4.106187 2.794424 5.094557 6.215681 1.421461 2.511940 3.819751 2.441732 0.000000 8.192515 1.365831 1.366876 3.572226 3.692928 2.347926 2.735393 4.898173 4.159966 0.000000 8.407240 2.782517 1.375437 1.378125 3.825876 2.426847 1.425037 4.443318 4.935921 2.332787 0.000000 2.792805 4.905496 6.601273 6.764817 2.465949 3.846256 4.431680 1.410116 2.826917 6.143942 5.851736 0.000000 2.797550 4.203015 6.487172 7.460105 2.466515 3.817826 5.013803 2.828473 1.409250 5.568200 6.236545 2.460815 0.000000 1.823867 5.058288 7.113016 7.673524 2.823321 4.315061 5.236715 2.425999 2.424574 6.400734 6.598750 1.408710 1.408677 0.000000 9.118038 2.453075 2.456634 4.789191 4.890790 3.719360 4.244810 6.207588 5.012097 1.509449 3.709529 7.352006 6.366234 7.397876 0.000000 6.843026 3.428081 3.427857 2.723969 2.821267 2.196918 1.092891 2.740239 4.226766 3.828094 2.189442 4.096243 5.216835 5.141832 5.337537 0.000000 4.946195 4.159850 5.133306 4.792637 2.193719 2.802142 2.718194 1.094623 3.444403 5.084835 4.105858 2.153406 3.922816 3.408509 6.512244 2.069489 0.000000 4.981214 2.381476 4.811317 6.309209 2.159937 2.677788 4.087303 3.422734 1.093648 3.671810 4.954290 3.920288 2.183938 3.426503 4.245469 4.727243 4.338350 0.000000 2.919426 5.889802 7.401545 7.275939 3.459088 4.734569 5.095162 2.182767 3.920499 7.072349 6.515854 1.093620 3.448388 2.177139 8.342801 4.552947 2.484845 5.013905 0.000000 2.928413 4.835511 7.220545 8.390520 3.459548 4.693307 5.972253 3.922167 2.182081 6.172487 7.117970 3.448843 1.093724 2.177740 6.760672 6.257734 5.016428 2.532825 4.346865 0.000000 9.027392 2.743230 3.198118 5.477416 5.048713 4.048256 4.740131 6.398820 4.983806 2.156934 4.358090 7.449530 6.265703 7.371639 1.104480 5.814024 6.799743 4.135654 8.467519 6.558403 0.000000 9.050354 2.757145 3.185569 5.461198 5.064326 4.056939 4.738182 6.420589 4.996178 2.156926 4.347660 7.473501 6.281619 7.392955 1.104761 5.810384 6.823527 4.140333 8.494266 6.571404 1.774960 0.000000 10.149618 3.370102 2.521649 4.718072 5.796384 4.499484 4.743334 7.044573 6.048122 2.152999 3.893910 8.260573 7.421708 8.402552 1.099923 5.811175 7.226001 5.326458 9.212111 7.849535 1.801874 1.800678 0.000000 9.386305 4.803263 3.276640 1.015850 5.192610 4.093355 2.702449 5.283992 6.514523 4.421932 2.100829 6.628439 7.652610 7.679787 5.725545 2.543958 4.534294 6.765850 6.995625 8.646750 6.382136 6.367004 5.716194 0.000000 10.384283 4.691214 2.476517 1.018175 5.864702 4.487625 3.358391 6.334236 6.996343 3.836610 2.060844 7.738695 8.293050 8.595032 4.806674 3.732566 5.799255 6.971550 8.279743 9.178351 5.534225 5.513544 4.502119 1.763122 0.000000 C11H10ClN3 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 0 209.59079999999994 AuxInfo=1/0/N:15,8,9,12,13,7,10,5,14,6,11,1,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2/rA:25ClN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s5;s2s3;s3s4s7;s8;s9;s1s12s13;s10;s7;s8;s9;s12;s13;s15;s15;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4199374 0.2229091 0.1929045 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= 6555 NPrTT= 33240 LenC2= 5820 LenP2D= 19473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.89D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1048.39285338632 -1048.44830700094 -0.055453614624 -1048.60880817355 -0.160501172614 -1048.60661746275 0.002190710804 -1048.63905262461 -0.032435161866 -1048.64102051329 -0.001967888674 -1048.64120516730 -0.000184654015 -1048.64122286424 -0.000017696940 -1048.64122696409 -0.000004099845 -1048.64122693761 0.000000026480 -1048.64122717470 -0.000000237095 -1048.64122707676 0.000000097939 -1048.64122724833 -0.000000171563 -1048.64122726028 -0.000000011956 -1048.64122726084 -0.000000000553 -1048.64122726088 -0.000000000045 -1048.64122726090 -0.000000000016 -1048.64122726 17 1.044476647891e+03 -4.386257477586e+03 1.331176406179e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781489. 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= 15931 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= 8.84D-15 1.28D-09 XBig12= 6.14D+02 1.79D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.84D-15 1.28D-09 XBig12= 1.13D+02 2.51D+00. 75 vectors produced by pass 2 Test12= 8.84D-15 1.28D-09 XBig12= 7.39D-01 1.83D-01. 75 vectors produced by pass 3 Test12= 8.84D-15 1.28D-09 XBig12= 8.64D-04 4.40D-03. 60 vectors produced by pass 4 Test12= 8.84D-15 1.28D-09 XBig12= 1.68D-07 3.42D-05. 16 vectors produced by pass 5 Test12= 8.84D-15 1.28D-09 XBig12= 1.78D-11 4.65D-07. 2 vectors produced by pass 6 Test12= 8.84D-15 1.28D-09 XBig12= 2.76D-15 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 378 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.957 8.660 160.031 0.084 -0.378 62.572 464.586 31.884 344.194 0.224 -1.138 94.568 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1147.600S 2018-02-23T20:10:13.000+01:00 -100.70467 -14.02787 -13.99629 -13.98990 -9.99563 -9.97204 -9.97141 -9.96087 -9.92877 -9.92565 -9.92506 -9.92250 -9.91799 -9.91468 -9.88506 -9.18369 -7.00938 -6.99583 -6.99536 -0.91186 -0.85827 -0.81440 -0.79746 -0.76430 -0.72598 -0.69370 -0.67692 -0.65382 -0.59488 -0.58024 -0.56120 -0.53630 -0.50484 -0.49086 -0.46085 -0.44259 -0.42667 -0.42050 -0.40794 -0.39997 -0.39077 -0.38489 -0.36040 -0.35856 -0.35318 -0.34115 -0.32692 -0.32069 -0.32029 -0.28736 -0.27027 -0.26029 -0.24239 -0.24192 -0.21649 -0.20826 -0.19868 -0.08648 -0.05720 -0.04168 -0.01565 -0.01539 0.04946 0.06615 0.08233 0.09760 0.11035 0.11488 0.11574 0.14215 0.14398 0.15114 0.15899 0.16835 0.17610 0.19056 0.19139 0.20167 0.20373 0.21928 0.22824 0.24857 0.25194 0.25833 0.26714 0.28038 0.28235 0.29593 0.29788 0.30430 0.30906 0.32049 0.32481 0.34213 0.34560 0.35813 0.36304 0.37000 0.37361 0.38303 0.38589 0.38761 0.40025 0.40151 0.40545 0.40856 0.41943 0.43362 0.44187 0.46973 0.47755 0.47854 0.50440 0.51491 0.52379 0.53759 0.55784 0.57947 0.59621 0.60664 0.61072 0.62953 0.64331 0.67227 0.68650 0.68694 0.70251 0.70649 0.72800 0.76256 0.78363 0.80374 0.81422 0.87556 0.88536 0.89334 0.91278 0.92430 0.93114 0.95869 0.97418 0.99079 1.01355 1.03486 1.05427 1.07099 1.09661 1.12177 1.13931 1.18920 1.20527 1.24784 1.28924 1.31023 1.34092 1.40058 1.43395 1.46773 1.51928 5.87304 5.90524 5.90825 8.80836 22.28025 22.44233 22.46348 22.51086 22.56088 22.58739 22.63936 22.67604 22.69606 22.72514 22.77428 31.45936 31.53762 31.56360 217.71023 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 Cl N N N C C C C C C C C C C C H H H H H H H H H H -0.057205 -0.091460 -0.068162 -0.629523 0.349564 0.176870 -0.425706 -0.350098 -0.359857 -0.020350 0.186762 -0.232150 -0.221653 -0.104439 -0.754963 0.211079 0.218746 0.294687 0.254471 0.256051 0.237136 0.236854 0.244015 0.316008 0.333323 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 Cl N N N C C C C C C C C C C C -0.057205 -0.091460 -0.068162 0.019808 0.349564 0.176870 -0.214627 -0.131352 -0.065170 -0.020350 0.186762 0.022321 0.034398 -0.104439 -0.036958 0.00000 -9.77700353e-01 -1.30833513e+00 -1.29359450e-02 2.60957237e+02 8.66010991e+00 1.60030960e+02 8.43517554e-02 -3.78034623e-01 6.25723005e+01 -5.4665 -3.3546 -0.0023 -0.0021 -0.0020 4.5192 5.7629 38.8534 53.5166 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 4.8527 38.7487 53.5120 101.3055 143.2826 170.8797 206.8525 229.7404 247.0587 301.4652 306.0927 359.1464 406.4156 418.9897 460.2519 477.7202 512.0422 524.1293 544.4292 581.7864 603.5599 626.9633 659.6203 696.1878 726.1884 757.2292 823.8930 846.1242 846.3511 870.1225 931.6332 953.3019 969.3766 992.3661 998.9574 999.8989 1051.0934 1073.4766 1076.9753 1094.9026 1111.8523 1185.7137 1234.1878 1275.3117 1294.9647 1340.2029 1377.5792 1386.2089 1396.0880 1400.0934 1433.5700 1458.3842 1467.7915 1484.4378 1514.8071 1575.8778 1582.9693 1599.7783 1620.1692 2998.3428 3080.7194 3130.3327 3144.8185 3159.4113 3161.0679 3172.6707 3177.7902 3546.6650 3702.2663 3.7174 1.0237 8.2241 5.9619 5.4960 3.7593 5.1347 6.2148 6.4036 6.6263 3.2713 3.7248 2.8342 1.1848 8.9427 3.1648 3.2342 1.1445 7.0870 5.2389 2.6651 7.1217 5.9001 7.2352 3.6339 2.5752 1.4012 1.7938 3.1800 1.9781 8.5090 1.3792 2.1863 2.7909 1.4463 2.7149 1.6172 2.6756 2.1523 1.7321 1.5481 1.1567 2.2545 3.9189 1.2913 4.1272 1.9394 3.5163 3.4167 2.6976 3.1415 1.0472 1.2380 2.9879 6.7222 3.3374 7.0365 6.0755 1.5299 1.0374 1.0969 1.1000 1.0887 1.0886 1.0910 1.0958 1.0971 1.0450 1.1046 0.0001 0.0009 0.0139 0.0360 0.0665 0.0647 0.1294 0.1933 0.2303 0.3548 0.1806 0.2831 0.2758 0.1225 1.1161 0.4255 0.4996 0.1852 1.2376 1.0448 0.5720 1.6494 1.5125 2.0661 1.1291 0.8700 0.5604 0.7566 1.3421 0.8824 4.3513 0.7385 1.2105 1.6194 0.8504 1.5993 1.0527 1.8166 1.4708 1.2234 1.1276 0.9581 2.0233 3.7553 1.2758 4.3676 2.1685 3.9810 3.9235 3.1156 3.8039 1.3123 1.5714 3.8792 9.0881 4.8832 10.3885 9.1612 2.3661 5.4948 6.1338 6.3506 6.3437 6.4020 6.4232 6.4987 6.5275 7.7445 8.9203 0.6384 0.8031 0.0274 1.0504 0.5793 4.4260 7.8409 2.5192 2.0282 0.7618 2.7640 0.8521 1.3381 173.4628 31.6012 14.9991 2.5353 125.2116 2.8708 3.6740 12.4545 1.2762 0.0092 10.9071 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