Gaussian 09 GINC-KIMIK2022 CBGUSER 000266334 EM64L-G09RevD.01 4-Mar-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 236.2304999999999 0 1 AuxInfo=1/0/N:14,12,15,11,10,9,13,6,5,8,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2,11.2,12.1/rA:21SSOO1N2N2N2N2C3C3C3CC3CC3HHHHHH/rB:;;;;;s1s5;s2s6;s1;s5s9;s6s9;s3;s3s4s10;s12;s2s11;s12;s12;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4186.inp" -scrdir="/scratch/" chk=000266334.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 000266334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 5 6 6 9 9 10 11 12 12 12 14 14 14 15 7 9 8 15 12 13 13 7 10 8 11 10 11 13 15 14 16 17 18 19 20 21 1.7695 1.745 1.768 1.7208 1.4693 1.3639 1.2053 1.243 1.4244 1.2423 1.44 1.3767 1.4359 1.4902 1.3768 1.5124 1.1045 1.106 1.0963 1.0987 1.101 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 12 7 8 1 2 1 1 10 5 5 9 6 6 9 3 3 3 14 14 16 3 3 4 12 12 12 18 18 19 2 2 11 1 2 3 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 9 15 13 10 11 5 6 10 11 11 9 13 13 9 15 15 14 16 17 16 17 17 4 10 10 18 19 20 19 20 20 11 21 21 90.9659 91.2698 117.6144 115.5593 115.4287 111.8712 111.7285 108.4543 121.1043 130.4408 113.1466 119.0336 127.7969 119.0793 112.0197 128.9006 109.8913 108.3477 100.1506 113.0796 113.5323 110.9669 124.682 108.4903 126.8238 111.5273 111.5563 111.3425 107.7559 107.4697 106.9567 109.5528 122.6218 127.8212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 15 8 8 13 13 13 12 12 10 7 7 11 8 8 1 1 11 11 1 1 10 10 5 5 9 9 6 6 9 9 3 3 3 16 16 16 17 17 17 1 1 1 2 2 2 3 3 3 3 3 5 5 5 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 7 9 9 8 15 15 12 12 12 13 13 7 10 10 8 11 11 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 14 5 10 11 6 11 21 14 16 17 4 10 1 9 13 2 9 15 5 13 5 13 6 15 6 15 3 4 3 4 2 21 2 21 18 19 20 18 19 20 18 19 20 0.4717 -0.4613 179.785 0.2081 -0.107 -179.4179 -75.7202 48.2806 164.5355 -0.1642 -179.4871 -0.3397 -0.0278 -178.4215 -0.2468 179.975 0.1671 0.3777 178.6003 -179.8995 -1.6769 154.4796 -25.7492 -25.2133 154.5579 -78.634 102.0616 103.2353 -76.0692 0.0008 179.266 -179.7835 -0.5183 -170.1362 -49.5845 69.8238 68.6617 -170.7866 -51.3783 -58.9139 61.6377 -178.954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 126 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 21 21 21 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= 30712 LenC2= 5369 LenP2D= 17545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.25D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00593 0.00665 0.00941 0.01601 0.01786 0.01853 0.01950 0.02113 0.02149 0.02729 0.04221 0.04336 0.04987 0.05120 0.05487 0.05614 0.05689 0.05877 0.11649 0.13764 0.15823 0.15988 0.16015 0.16118 0.19245 0.23220 0.24268 0.24552 0.25005 0.25031 0.25207 0.25432 0.26032 0.28087 0.29103 0.30993 0.31124 0.32937 0.33044 0.33206 0.33531 0.33758 0.33936 0.34106 0.35164 0.35894 0.36443 0.40063 0.40257 0.43373 0.49630 0.50137 0.51798 0.68829 0.82735 1.01235 RFO step: Lambda=-4.84359264D-06. 1 2 3 0.00246368 0.00000546 0.00000000 0.00000485 0.00000107 0.00000107 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.97250 3.34008 4.04699 3.27658 2.83423 2.62243 2.37182 2.37096 2.63559 2.35797 2.66135 2.68047 2.75853 2.81366 2.65774 2.89248 2.08610 2.08089 2.08960 2.08469 2.08368 2.06202 1.49112 1.46864 2.02744 2.14433 2.14012 1.82551 1.81974 1.99560 2.09823 2.18763 1.96799 2.09283 2.21614 2.11059 1.95028 2.22167 1.93044 1.89331 1.79892 1.94814 1.95918 1.92742 2.17475 1.93137 2.17688 1.90975 1.93558 1.93718 1.88886 1.88700 1.90419 2.04587 2.10242 2.13477 0.00869 0.00320 -3.07864 0.01010 -0.01361 -3.13901 -1.48745 0.65460 2.69830 -0.04550 3.07604 -0.02016 0.02439 -3.00574 -0.00469 -3.11052 -0.00497 -0.01396 3.00666 3.06433 -0.19824 2.52974 -0.56978 -0.54510 2.63857 -0.48133 2.64017 2.78900 -0.37268 0.01474 3.13981 3.11747 -0.04064 -3.04556 -0.96315 1.15653 1.12784 -3.07293 -0.95325 -1.04694 1.03547 -3.12803 0.00009 0.00013 -0.00024 0.00010 0.00018 -0.00044 -0.00006 -0.00061 0.00029 -0.00038 0.00037 0.00029 -0.00016 0.00012 0.00034 0.00000 0.00003 -0.00007 -0.00001 0.00007 0.00010 0.00008 -0.00008 0.00009 0.00001 0.00022 0.00015 0.00010 0.00008 0.00005 0.00019 -0.00024 -0.00029 0.00010 0.00019 0.00004 -0.00024 0.00020 -0.00008 -0.00002 0.00004 0.00007 0.00003 -0.00004 0.00011 -0.00023 0.00012 0.00006 -0.00001 0.00003 0.00000 -0.00004 -0.00005 -0.00008 0.00017 -0.00009 0.00024 -0.00020 -0.00011 0.00022 -0.00021 -0.00003 0.00000 0.00002 -0.00002 -0.00002 -0.00003 -0.00024 0.00010 0.00008 -0.00019 0.00005 0.00005 0.00014 0.00015 0.00007 0.00008 -0.00003 -0.00002 0.00005 0.00006 0.00001 0.00000 0.00003 0.00001 0.00017 -0.00001 0.00016 -0.00001 -0.00003 0.00000 -0.00004 0.00000 0.00004 -0.00001 -0.00002 0.00002 -0.00003 0.00124 0.00017 0.00090 -0.00016 0.00007 0.00006 -0.00018 -0.00027 -0.00001 -0.00024 0.00012 -0.00010 -0.00019 0.00031 0.00018 -0.00007 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00020 -0.00019 -0.00001 0.00027 0.00028 -0.00029 -0.00019 0.00013 0.00012 -0.00033 0.00005 -0.00064 0.00050 -0.00008 -0.00025 0.00032 0.00012 0.00005 -0.00007 0.00005 -0.00007 -0.00009 0.00014 -0.00022 0.00007 -0.00006 0.00000 0.00003 0.00000 0.00001 0.00001 0.00029 0.00002 -0.00033 0.00343 -0.00327 -0.00188 0.00320 -0.00243 -0.00163 0.00075 0.00091 0.00081 -0.00053 -0.00075 -0.00297 0.00069 0.00142 -0.00347 0.00226 0.00197 0.00264 0.00176 0.00119 0.00030 0.00645 0.00680 0.00798 0.00834 -0.00855 -0.00877 -0.00766 -0.00788 0.00135 0.00053 0.00102 0.00020 0.00001 -0.00003 0.00001 -0.00017 -0.00021 -0.00017 -0.00004 -0.00007 -0.00004 0.00018 -0.00033 -0.00024 -0.00001 0.00030 -0.00105 -0.00003 -0.00103 0.00045 -0.00092 0.00051 0.00090 -0.00020 -0.00007 0.00060 -0.00003 0.00004 -0.00015 -0.00006 0.00013 0.00027 0.00017 -0.00016 0.00012 0.00021 0.00087 0.00063 -0.00009 -0.00009 0.00051 -0.00004 -0.00045 -0.00117 0.00096 0.00025 0.00063 -0.00067 0.00003 -0.00076 -0.00053 0.00024 0.00036 0.00052 0.00010 0.00020 -0.00065 0.00044 0.00077 -0.00002 -0.00004 0.00027 -0.00029 -0.00069 -0.00003 0.00064 -0.00067 0.00200 -0.00120 -0.00145 0.00050 -0.00206 0.00165 -0.00131 -0.00170 -0.00169 -0.00025 -0.00039 -0.00252 0.00180 0.00141 0.00123 -0.00254 -0.00285 0.00028 0.00074 0.00056 0.00103 -0.00705 -0.00668 -0.00738 -0.00700 0.01014 0.00999 0.00978 0.00963 0.00317 -0.00059 0.00285 -0.00091 -0.00170 -0.00089 -0.00181 -0.00075 0.00006 -0.00086 -0.00156 -0.00075 -0.00167 0.00142 -0.00016 0.00065 -0.00018 0.00037 -0.00099 -0.00021 -0.00131 0.00044 -0.00116 0.00063 0.00080 -0.00040 0.00024 0.00077 -0.00009 0.00005 -0.00015 -0.00007 0.00014 0.00027 0.00019 -0.00035 -0.00007 0.00019 0.00114 0.00091 -0.00038 -0.00027 0.00063 0.00008 -0.00078 -0.00112 0.00033 0.00075 0.00055 -0.00092 0.00035 -0.00064 -0.00048 0.00018 0.00041 0.00045 0.00001 0.00034 -0.00086 0.00051 0.00071 -0.00002 0.00000 0.00027 -0.00027 -0.00068 0.00026 0.00066 -0.00100 0.00543 -0.00446 -0.00333 0.00370 -0.00449 0.00002 -0.00056 -0.00078 -0.00089 -0.00078 -0.00114 -0.00549 0.00249 0.00283 -0.00224 -0.00028 -0.00088 0.00292 0.00250 0.00175 0.00134 -0.00061 0.00012 0.00061 0.00134 0.00158 0.00122 0.00211 0.00175 0.00452 -0.00006 0.00387 -0.00071 -0.00169 -0.00092 -0.00180 -0.00092 -0.00015 -0.00103 -0.00160 -0.00083 -0.00171 3.97392 3.33992 4.04764 3.27641 2.83461 2.62144 2.37162 2.36966 2.63603 2.35682 2.66198 2.68126 2.75813 2.81390 2.65852 2.89239 2.08615 2.08073 2.08953 2.08483 2.08395 2.06221 1.49077 1.46857 2.02763 2.14547 2.14103 1.82513 1.81947 1.99623 2.09831 2.18686 1.96686 2.09316 2.21690 2.11114 1.94936 2.22202 1.92980 1.89283 1.79909 1.94855 1.95963 1.92744 2.17509 1.93051 2.17739 1.91046 1.93556 1.93717 1.88913 1.88672 1.90351 2.04614 2.10309 2.13377 0.01413 -0.00127 -3.08197 0.01379 -0.01811 -3.13899 -1.48802 0.65382 2.69741 -0.04628 3.07490 -0.02566 0.02689 -3.00291 -0.00693 -3.11080 -0.00585 -0.01104 3.00916 3.06608 -0.19691 2.52913 -0.56965 -0.54449 2.63991 -0.47975 2.64139 2.79111 -0.37093 0.01926 3.13975 3.12134 -0.04135 -3.04725 -0.96406 1.15473 1.12692 -3.07308 -0.95428 -1.04854 1.03465 -3.12974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000612 0.000155 0.009174 0.002465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.739006e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 5 5 6 6 9 9 10 11 12 12 12 14 14 14 15 7 9 8 15 12 13 13 7 10 8 11 10 11 13 15 14 16 17 18 19 20 21 2.1022 1.7675 2.1416 1.7339 1.4998 1.3877 1.2551 1.2547 1.3947 1.2478 1.4083 1.4184 1.4598 1.4889 1.4064 1.5306 1.1039 1.1012 1.1058 1.1032 1.1026 1.0912 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 7 8 12 7 8 1 2 1 1 10 5 5 9 6 6 9 3 3 3 14 14 16 3 3 4 12 12 12 18 18 19 2 2 11 1 2 3 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 9 15 13 10 11 5 6 10 11 11 9 13 13 9 15 15 14 16 17 16 17 17 4 10 10 18 19 20 19 20 20 11 21 21 85.4351 84.1471 116.1635 122.861 122.6197 104.5938 104.2635 114.3393 120.2197 125.3422 112.7574 119.9104 126.9756 120.9276 111.7428 127.2922 110.6062 108.4789 103.0703 111.6204 112.2526 110.4332 124.6039 110.6594 124.7259 109.4205 110.9007 110.992 108.2239 108.117 109.1022 117.2199 120.46 122.3133 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 9 7 7 15 8 8 13 13 13 12 12 10 7 7 11 8 8 1 1 11 11 1 1 10 10 5 5 9 9 6 6 9 9 3 3 3 16 16 16 17 17 1 1 1 2 2 2 3 3 3 3 3 5 5 5 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 9 9 8 15 15 12 12 12 13 13 7 10 10 8 11 11 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 5 10 11 6 11 21 14 16 17 4 10 1 9 13 2 9 15 5 13 5 13 6 15 6 15 3 4 3 4 2 21 2 21 18 19 20 18 19 20 18 19 0.4981 0.1831 -176.3931 0.5785 -0.7799 -179.852 -85.2249 37.506 154.6011 -2.6068 176.244 -1.1552 1.3977 -172.2163 -0.2688 -178.2199 -0.2845 -0.7997 172.2689 175.5731 -11.3583 144.9434 -32.6458 -31.2317 151.1791 -27.5784 151.2707 159.798 -21.353 0.8443 179.8979 178.6179 -2.3285 -174.4977 -55.1842 66.2645 64.6205 -176.066 -54.6174 -59.9852 59.3283 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.28832 -0.43093 0.04448 0.55455 -0.92062 -1.48036 1.23896 0.29536 0.36948 0.13117 1.16431 1.11388 0.60034 0.31238 -0.57094 0.58910 -0.04028 0.08769 0.42178 0.50194 0.48065 -0.82228 0.76917 0.03181 -0.14141 0.46097 -0.20810 -0.64997 -0.26583 -0.07171 -3.28355 -2.20984 -1.68800 1.30909 0.21259 -0.47946 0.85658 -0.14694 0.06592 0.00799 0.02485 0.02859 -0.23241 0.19434 -0.04086 -0.17874 0.11465 -0.06523 0.01617 -0.03438 0.03395 0.00528 -0.02222 -0.05179 0.11250 -0.00823 -0.03244 0.05011 -0.00454 -0.01508 -0.03555 0.02464 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 0.74115 1.22717 0.97961 1.00548 1.11494 0.84882 1.79785 1.79193 1.80485 0.20966 0.21154 0.20940 0.70852 0.62191 0.78666 0.45863 0.30231 0.77690 0.74116 1.22717 0.97939 1.00609 1.12545 0.82604 1.79932 1.79148 1.80366 0.20933 0.21140 0.20953 0.72893 0.61869 0.77201 0.47558 0.27964 0.75438 1.13237 0.85927 0.95358 0.87864 1.15183 1.11888 1.16443 0.34212 0.31299 0.31411 1.13247 0.85918 0.97644 0.84115 1.13266 1.15473 1.11790 0.38178 0.34860 0.23708 1.15994 0.82999 0.91507 0.76321 1.12044 0.90134 0.85693 0.18480 0.03693 0.23601 1.15994 0.82995 0.91409 0.76503 1.08495 0.91262 0.87736 0.16234 0.06025 0.24790 1.16038 0.82953 0.94004 0.92132 0.81243 1.08291 0.86956 0.07912 0.27848 0.29310 1.16038 0.82954 0.93910 0.93461 0.82272 1.09104 0.85224 0.08368 0.29048 0.28249 1.17427 0.81385 0.74171 0.70667 0.93323 0.88461 0.82961 0.03292 -0.00172 0.27924 1.17433 0.81379 0.76892 0.35552 0.88650 0.86232 0.85089 -0.03679 -0.03485 0.19476 1.17436 0.81381 0.76818 0.35889 0.90297 0.83953 0.85857 -0.06391 -0.13495 0.17482 1.17443 0.81419 0.75448 0.59273 0.83037 0.77513 0.98101 0.05493 0.09369 0.18157 1.17446 0.81388 0.80299 0.20591 0.81187 0.85338 0.84203 0.11014 0.10634 0.05949 1.17419 0.81440 0.72745 0.67130 0.87401 0.92860 0.93589 0.12425 0.21339 0.21827 1.17430 0.81401 0.75117 0.73633 0.91955 0.92739 0.80969 0.12980 0.19301 0.26702 0.51108 0.25523 0.51417 0.26126 0.51031 0.26367 0.50928 0.25439 0.50853 0.23364 0.50125 0.17907 -2.7362 -0.7855 -0.3653 2.8701 -82.3768 -110.2527 -103.8530 -12.9183 -5.2363 3.3973 16.4507 -11.4252 -5.0255 -12.9183 -5.2363 3.3973 54.1697 -49.4458 -13.1265 20.2813 -24.5761 -0.1376 13.0328 -5.7950 1.8900 7.4927 -3169.5477 -2054.5683 -287.6405 -104.4533 49.3666 -100.9894 95.6207 91.4531 86.8404 -863.5102 -630.3186 -357.1182 49.6135 24.4293 2.2472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.2304999999999 AuxInfo=1/0/N:14,12,15,11,10,9,13,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.2,11.2,12.1,14.1,15.1/rA:21S1S1OO1N2N2N1N1C3C3C3CC3CC3HHHHHH/rB:;;;;;s5;s6;s1;s5s9;s6s9;s3;s3s4s10;s12;s2s11;s12;s12;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.993123 0.000000 4.999282 6.815565 0.000000 4.777116 4.962038 2.340814 0.000000 2.705982 6.414028 2.741344 3.622023 0.000000 4.032030 2.731314 4.274887 2.808675 4.397454 0.000000 2.102155 6.663888 3.990587 4.697031 1.254660 5.005829 0.000000 5.059912 2.141573 5.341827 3.648365 5.641544 1.247787 6.217682 0.000000 1.767496 4.100844 3.708162 3.084869 2.342578 2.495481 2.636602 3.649523 0.000000 2.683758 5.207623 2.366575 2.433373 1.394694 3.071192 2.327725 4.305300 1.418441 0.000000 2.802166 2.686120 4.443109 3.114689 3.738833 1.408323 4.087765 2.331290 1.459750 2.557015 0.000000 6.434330 7.593826 1.499813 2.780034 4.207251 5.082966 5.458337 5.949831 5.019246 3.758077 5.512826 0.000000 4.130502 5.503176 1.387732 1.255115 2.496604 3.112589 3.662285 4.206158 2.601815 1.488924 3.167169 2.451674 0.000000 7.039870 8.314505 2.491621 3.356062 4.739772 6.046094 5.936082 6.896933 5.721449 4.450961 6.284311 1.530637 3.214280 0.000000 3.310019 1.733894 5.790130 4.220696 4.893012 2.329988 5.016482 2.614462 2.568394 3.830262 1.406417 6.804264 4.464001 7.460509 0.000000 6.668652 7.061799 2.125468 2.459502 4.770235 4.610464 6.015568 5.300593 5.081447 4.017104 5.276880 1.103917 2.576441 2.192405 6.505937 0.000000 7.003218 8.397463 2.051575 3.765661 4.649149 5.774856 5.858561 6.644416 5.695624 4.398607 6.260457 1.101157 3.269363 2.198168 7.607376 1.811061 0.000000 8.120422 9.082272 3.443705 4.169817 5.827399 6.836295 7.029763 7.577964 6.748884 5.503940 7.207826 2.165894 4.193160 1.105766 8.362142 2.556669 2.534468 0.000000 7.016854 8.923289 2.719072 4.028803 4.530595 6.645056 5.640042 7.606503 5.919050 4.572797 6.702449 2.182799 3.604625 1.103168 7.895541 3.107867 2.551542 1.789600 0.000000 6.746917 7.724593 2.808340 2.895886 4.714520 5.700537 5.864945 6.497138 5.390675 4.266262 5.847482 2.183546 3.042918 1.102635 6.896363 2.515854 3.111999 1.787960 1.796921 0.000000 3.071811 2.472908 6.371300 4.924904 5.061236 3.358791 4.950060 3.702741 2.884373 4.219211 2.193024 7.474289 5.060345 8.007574 1.091174 7.287651 8.293050 8.959338 8.334431 7.397086 0.000000 0.6510500 0.3307318 0.2305648 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= 170 170 170 170 170 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 30712 LenC2= 5335 LenP2D= 17342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.45D-03 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= 168 168 168 168 168 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1434.51897787930 -1433.93841723932 0.580560639978 -1434.54050998747 -0.602092748145 -1434.73565701114 -0.195147023672 -1434.80848699404 -0.072829982902 -1434.83775652076 -0.029269526713 -1434.84349991147 -0.005743390710 -1434.84413733753 -0.000637426067 -1434.84440922576 -0.000271888231 -1434.84441020492 -0.000000979157 -1434.84441288615 -0.000002681230 -1434.84445659227 -0.000043706118 -1434.84445644025 0.000000152021 -1434.84445660479 -0.000000164547 -1434.84445682343 -0.000000218632 -1434.84445683944 -0.000000016018 -1434.84445683998 -0.000000000532 -1434.84445684010 -0.000000000126 -1434.84445684010 0.000000000003 -1434.84445684014 -0.000000000045 -1434.84445684 20 1.431286828998e+03 -5.731871916116e+03 1.691690306051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 939524096 MDV= 812501971 LenX= 812501971 LenY= 812469846 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. -1.07650991e+00 -3.09048143e-01 -1.43701826e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.056013586 0.012536022 -0.006779818 -0.061816485 -0.004771153 0.016043648 -0.004981146 0.009876569 -0.014696544 0.006049359 -0.024523382 0.065507238 0.042699848 -0.059968635 0.014374663 0.049580503 0.052758548 -0.006803903 -0.001705182 0.069412767 -0.013389856 -0.007047733 -0.065626131 -0.004537869 -0.001680292 -0.001960610 0.003426591 0.016473964 0.003141457 0.000892301 0.017187764 -0.011270422 -0.003717184 -0.000879252 -0.006887093 -0.010022785 -0.011362869 0.020507164 -0.049324224 0.008641353 0.003202981 0.007789226 -0.000944576 0.011204585 0.000219585 0.001883822 -0.001387159 -0.000177830 0.004052282 -0.005198434 0.004525564 0.002694605 -0.005220575 -0.001409920 0.000323154 0.001829788 -0.004413098 -0.001248552 -0.001047173 0.001475612 -0.001906980 0.003390884 0.001018603 0.069412767 0.024329420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1434.88423134064 -1434.88438058494 -0.000149244301 -1434.88431331491 0.000067270029 -1434.88438413911 -0.000070824195 -1434.88438647697 -0.000002337860 -1434.88434157949 0.000044897482 -1434.88434079795 0.000000781541 -1434.88434167582 -0.000000877877 -1434.88434187218 -0.000000196356 -1434.88434199011 -0.000000117933 -1434.88434202094 -0.000000030824 -1434.88434202105 -0.000000000116 -1434.88434202117 -0.000000000119 -1434.88434202116 0.000000000007 -1434.88434202119 -0.000000000025 -1434.88434202119 -0.000000000004 -1434.88434202 16 1.429924454104e+03 -5.670206591842e+03 1.662070930667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 939524096 MDV= 812501971 LenX= 812501971 LenY= 812469846 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. (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 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 -88.142330 -88.141107 -18.819963 -18.777406 -14.114241 -14.110600 -14.105949 -14.100826 -10.054396 -10.008412 -10.008222 -9.996456 -9.989102 -9.966310 -9.901275 -7.742329 -7.741220 -5.763285 -5.762759 -5.758989 -5.758028 -5.756189 -5.754378 -1.026687 -1.020852 -1.013753 -0.947024 -0.827902 -0.786743 -0.752881 -0.731475 -0.706695 -0.618736 -0.617282 -0.614149 -0.561450 -0.534925 -0.511660 -0.490818 -0.454276 -0.442833 -0.434346 -0.429300 -0.422075 -0.408793 -0.408160 -0.383317 -0.377472 -0.369091 -0.357572 -0.350301 -0.343733 -0.335377 -0.332831 -0.310114 -0.306211 -0.270666 -0.265488 -0.260838 -0.255184 -0.245139 -0.243230 -0.142771 -0.126324 -0.116878 -0.112935 -0.092916 -0.037269 -0.001800 0.021684 0.033443 0.047044 0.087479 0.095699 0.098683 0.133345 0.145314 0.153429 0.159646 0.166509 0.176103 0.188738 0.193147 0.202770 0.204149 0.226059 0.235277 0.247157 0.256801 0.261555 0.265682 0.274637 0.277334 0.287928 0.300305 0.305755 0.320124 0.346932 0.351326 0.365013 0.390092 0.390475 0.392392 0.404470 0.410524 0.415572 0.428348 0.439734 0.451430 0.463207 0.474155 0.481054 0.488406 0.497776 0.510957 0.528704 0.531096 0.546731 0.552389 0.558280 0.577840 0.590464 0.605667 0.630374 0.641318 0.664893 0.673879 0.714833 0.728244 0.746774 0.784718 0.795416 0.807852 0.822324 0.868868 0.873966 0.895881 0.916898 0.930526 1.002890 1.004422 1.026473 1.070007 1.073288 1.085054 1.112796 1.123845 1.183896 1.232333 1.255060 1.303147 1.337216 1.357646 1.672245 1.734610 5.049310 5.058995 5.093831 5.113360 5.127913 5.147549 7.291392 7.401217 22.247436 22.467482 22.487087 22.536960 22.600858 22.607382 22.672393 31.277755 31.291114 31.484996 31.495023 41.494756 41.542505 191.521773 191.650046 121.096129 121.095968 29.115510 29.116839 22.048349 22.048161 22.042788 22.043024 15.956383 15.955171 15.953693 15.953367 15.953368 15.959558 15.956808 18.393960 18.393915 17.457041 17.456440 17.463834 17.463179 17.469248 17.469900 2.371647 2.195194 2.260555 2.807651 1.824273 1.946054 2.028139 2.195840 1.648649 1.968307 1.796397 2.054391 1.777672 1.684174 1.581501 1.654289 1.870361 1.397823 1.484114 1.762574 1.486987 1.891375 1.715583 1.996725 1.995964 1.466690 1.612982 1.604535 1.870424 1.469494 1.516507 1.597383 1.777977 2.287225 1.971289 2.158421 2.130837 2.406032 1.833559 1.936470 2.174846 2.369679 2.405653 2.273656 2.143705 2.390502 2.369398 2.271634 2.283937 1.254191 1.246233 1.227752 1.851152 1.694949 1.484028 1.482858 1.651645 1.893511 1.438658 1.667101 2.047255 1.387183 1.739608 1.576810 1.706558 1.413946 1.815128 1.629607 1.613896 1.859105 1.387217 1.707091 1.917880 1.587862 1.975146 1.941903 2.021425 2.312501 2.259339 2.105630 2.075068 2.363110 2.610156 2.562741 2.785471 2.211504 2.925043 2.430735 2.166662 2.171878 2.429578 2.243674 2.843348 2.297379 2.365097 2.544942 2.298110 2.181435 2.373912 2.483515 2.179844 2.379288 2.422252 2.614456 2.206501 2.493218 2.573317 2.597363 2.693284 2.712463 2.712088 2.580121 2.809551 2.773658 2.977704 2.987341 2.902138 2.874002 3.014226 2.970481 2.622795 2.827279 3.025991 2.853299 2.671080 3.732814 3.058854 3.546927 3.987369 4.045915 5.052404 5.349397 13.838951 13.839314 13.884459 13.879603 13.878144 13.853142 29.689198 29.753590 57.414740 57.405924 57.407172 57.396825 57.392251 57.384125 57.388680 80.092177 80.092128 80.047151 80.048124 105.849160 105.840388 495.111897 495.252434 1.429924454104D+03 PT1889.700S Sun Mar 4 03:32:47 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S O O N N N N C C C C C C C H H H H H H 0.402662 0.440747 -0.228227 -0.181992 -0.004653 -0.014431 -0.266866 -0.286280 -0.394393 0.164611 0.307728 -0.252526 0.219517 -0.681749 -0.722265 0.233693 0.224565 0.226025 0.236330 0.257821 0.319682 0.00000 -14.11060 -14.10595 -14.10083 -10.05440 -10.00841 -10.00822 -9.99646 -9.98910 -9.96631 -9.90127 -7.74233 -7.74122 -5.76328 -5.76276 -5.75899 -5.75803 -5.75619 -5.75438 -1.02669 -1.02085 -1.01375 -0.94702 -0.82790 -0.78674 -0.75288 -0.73147 -0.70670 -0.61874 -0.61728 -0.61415 -0.56145 -0.53492 -0.51166 -0.49082 -0.45428 -0.44283 -0.43435 -0.42930 -0.42207 -0.40879 -0.40816 -0.38332 -0.37747 -0.36909 -0.35757 -0.35030 -0.34373 -0.33538 -0.33283 -0.31011 -0.30621 -0.27067 -0.26549 -0.26084 -0.25518 -0.24514 -0.24323 -0.14277 -0.12632 -0.11688 -0.11294 -0.09292 -0.03727 -0.00180 0.02168 0.03344 0.04704 0.08748 0.09570 0.09868 0.13335 0.14531 0.15343 0.15965 0.16651 0.17610 0.18874 0.19315 0.20277 0.20415 0.22606 0.23528 0.24716 0.25680 0.26156 0.26568 0.27464 0.27733 0.28793 0.30030 0.30575 0.32012 0.34693 0.35133 0.36501 0.39009 0.39047 0.39239 0.40447 0.41052 0.41557 0.42835 0.43973 0.45143 0.46321 0.47415 0.48105 0.48841 0.49778 0.51096 0.52870 0.53110 0.54673 0.55239 0.55828 0.57784 0.59046 0.60567 0.63037 0.64132 0.66489 0.67388 0.71483 0.72824 0.74677 0.78472 0.79542 0.80785 0.82232 0.86887 0.87397 0.89588 0.91690 0.93053 1.00289 1.00442 1.02647 1.07001 1.07329 1.08505 1.11280 1.12385 1.18390 1.23233 1.25506 1.30315 1.33722 1.35765 1.67225 1.73461 5.04931 5.05900 5.09383 5.11336 5.12791 5.14755 7.29139 7.40122 22.24744 22.46748 22.48709 22.53696 22.60086 22.60738 22.67239 31.27776 31.29111 31.48500 31.49502 41.49476 41.54251 191.52177 191.65005 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|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 -88.14233 -88.14111 -18.81996 -18.77741 -14.11424 -14.11060 -14.10595 -14.10083 -10.05440 -10.00841 -10.00822 -9.99646 -9.98910 -9.96631 -9.90127 -7.74233 -7.74122 -5.76328 -5.76276 -5.75899 -5.75803 -5.75619 -5.75438 -1.02669 -1.02085 -1.01375 -0.94702 -0.82790 -0.78674 -0.75288 -0.73147 -0.70670 -0.61874 -0.61728 -0.61415 -0.56145 -0.53492 -0.51166 -0.49082 -0.45428 -0.44283 -0.43435 -0.42930 -0.42207 -0.40879 -0.40816 -0.38332 -0.37747 -0.36909 -0.35757 -0.35030 -0.34373 -0.33538 -0.33283 -0.31011 -0.30621 -0.27067 -0.26549 -0.26084 -0.25518 -0.24514 -0.24323 -0.14277 -0.12632 -0.11688 -0.11294 -0.09292 -0.03727 -0.00180 0.02168 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 0.74116 1.22716 0.98007 1.00593 1.10274 0.91649 1.79880 1.79104 1.80246 0.21066 0.21220 0.21064 0.69990 0.60166 0.74270 0.63345 0.32181 0.78609 0.74116 1.22717 0.97974 1.00663 1.11030 0.88773 1.79923 1.79231 1.80077 0.21065 0.21186 0.21075 0.70667 0.61799 0.72166 0.62832 0.37022 0.73453 1.13242 0.85924 0.95364 0.90391 1.04850 1.16178 1.19867 0.23277 0.36206 0.39593 1.13255 0.85912 0.97694 0.86729 1.21769 1.10859 1.04433 0.41468 0.29232 0.31836 1.15980 0.83019 0.90447 0.71582 1.09507 0.92651 0.88400 0.22050 -0.02937 0.26446 1.15982 0.83015 0.90705 0.71377 1.00325 0.93907 0.95842 0.16186 0.04567 0.26437 1.16081 0.82920 0.97606 0.95247 0.73319 1.00609 0.85464 0.15498 0.18689 0.27990 1.16082 0.82921 0.97766 0.95741 0.80160 0.98619 0.80193 0.15388 0.22472 0.23927 1.17441 0.81385 0.74189 0.75253 0.91262 0.88427 0.78128 0.08339 -0.00904 0.26946 1.17434 0.81391 0.76286 0.38536 0.86278 0.84716 0.88459 -0.01760 -0.05788 0.19218 1.17437 0.81396 0.76784 0.32957 0.90352 0.80852 0.87779 -0.01313 -0.12982 0.08051 1.17445 0.81418 0.75237 0.60895 0.83157 0.78949 0.95016 0.08160 0.11013 0.14396 1.17455 0.81392 0.80059 0.21889 0.80668 0.87094 0.78896 0.07414 0.09478 0.10887 1.17422 0.81441 0.72792 0.67552 0.89919 0.92950 0.89142 0.17301 0.21505 0.16173 1.17443 0.81400 0.75560 0.74975 0.84969 0.93267 0.81853 0.14173 0.22224 0.24221 0.51000 0.25140 0.51532 0.25378 0.50654 0.27186 0.50801 0.25743 0.50847 0.24347 0.49969 0.19130 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S O O N N N N C C C C C C C H H H H H H 0.215053 0.242297 -0.248921 -0.231886 0.028550 0.016566 -0.134229 -0.132695 -0.404675 0.152310 0.386866 -0.256853 0.247678 -0.661962 -0.700842 0.238601 0.230909 0.221603 0.234567 0.248057 0.309007 0.00000 1.09151713e-01 -2.48877815e-02 3.34930400e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2774 -0.0633 0.8513 0.8976 -86.8450 -109.2393 -101.0445 -12.8007 -3.0558 5.8136 12.1979 -10.1963 -2.0016 -12.8007 -3.0558 5.8136 131.9140 -35.9240 3.8542 37.8731 -24.0220 8.4499 26.0708 -7.4331 6.8723 6.8518 -3570.6786 -1902.5841 -424.4576 -100.1078 255.7463 -36.5213 182.8399 297.8960 164.0632 -898.6912 -689.9747 -375.4363 86.9940 88.1116 -3.4418 0 -1434.884342 2.756E-9 2.944E-4 9.0688434,-7.5807252,-1.4881183,-9.5170396,-2.2719445,4.3222472 C01 [X(C7H6N4O2S2)] 0.1091517 -0.0248878 0.3349304 @ -0.000192333 0.000093267 -0.000317008 0.000337044 -0.000310774 0.000067015 -0.000536481 0.000223922 0.000225863 0.000010291 0.000028876 -0.000050263 -0.000482238 0.000813071 -0.000411242 -0.000219394 -0.000717050 0.000257193 0.000528707 -0.000465924 0.000402430 -0.000075111 0.000445775 -0.000213572 -0.000358423 0.000163103 0.000251733 0.000347305 -0.000522058 0.000021579 0.000645949 0.000572652 -0.000017844 0.000244090 -0.000100042 -0.000027105 0.000357656 -0.000289949 -0.000140784 0.000025465 -0.000127418 -0.000175078 -0.000581135 -0.000042201 -0.000030291 -0.000048541 -0.000010525 -0.000042539 -0.000047996 -0.000027109 0.000049978 -0.000016879 0.000001312 0.000056215 0.000000402 0.000086747 0.000015519 -0.000019560 0.000049511 0.000095423 0.000081180 0.000134816 -0.000017221 236.2304999999999 AuxInfo=1/0/N:14,12,15,11,10,9,13,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.2,11.2,12.1,14.1,15.1/rA:21S1S1OO1N2N2N1N1C3C3C3CC3CC3HHHHHH/rB:;;;;;s5;s6;s1;s5s9;s6s9;s3;s3s4s10;s12;s2s11;s12;s12;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000266334 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H6N4O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.2304999999999 0 1 AuxInfo=1/0/N:14,12,15,11,10,9,13,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.2,11.2,12.1,14.1,15.1/rA:21S1S1OO1N2N2N1N1C3C3C3CC3CC3HHHHHH/rB:;;;;;s5;s6;s1;s5s9;s6s9;s3;s3s4s10;s12;s2s11;s12;s12;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4874.inp" -scrdir="/scratch/" chk=000266334-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 000266334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000829 0.000302 0.077181 0.028611 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.828875e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1143.3268182222 178 408 178 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 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 0 236.2304999999999 AuxInfo=1/0/N:14,12,15,11,10,9,13,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.2,11.2,12.1,14.1,15.1/rA:21S1S1OO1N2N2N1N1C3C3C3CC3CC3HHHHHH/rB:;;;;;s5;s6;s1;s5s9;s6s9;s3;s3s4s10;s12;s2s11;s12;s12;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.993122 0.000000 4.999282 6.815566 0.000000 4.777116 4.962039 2.340814 0.000000 2.705982 6.414028 2.741345 3.622023 0.000000 4.032029 2.731314 4.274888 2.808675 4.397454 0.000000 2.102156 6.663889 3.990587 4.697031 1.254660 5.005829 0.000000 5.059912 2.141574 5.341828 3.648366 5.641544 1.247787 6.217683 0.000000 1.767496 4.100844 3.708162 3.084869 2.342579 2.495480 2.636603 3.649523 0.000000 2.683757 5.207623 2.366576 2.433373 1.394694 3.071193 2.327725 4.305300 1.418441 0.000000 2.802166 2.686120 4.443109 3.114688 3.738833 1.408323 4.087766 2.331291 1.459750 2.557015 0.000000 6.434330 7.593826 1.499812 2.780034 4.207252 5.082966 5.458337 5.949831 5.019246 3.758078 5.512825 0.000000 4.130502 5.503177 1.387732 1.255116 2.496604 3.112590 3.662285 4.206159 2.601815 1.488924 3.167169 2.451673 0.000000 7.039871 8.314506 2.491621 3.356062 4.739772 6.046095 5.936083 6.896934 5.721449 4.450961 6.284311 1.530638 3.214280 0.000000 3.310018 1.733893 5.790130 4.220696 4.893012 2.329987 5.016483 2.614462 2.568394 3.830262 1.406417 6.804264 4.464001 7.460509 0.000000 6.668652 7.061799 2.125468 2.459502 4.770235 4.610465 6.015568 5.300594 5.081447 4.017105 5.276880 1.103916 2.576441 2.192405 6.505937 0.000000 7.003219 8.397464 2.051575 3.765661 4.649149 5.774856 5.858561 6.644416 5.695624 4.398608 6.260457 1.101158 3.269363 2.198169 7.607377 1.811061 0.000000 8.120422 9.082272 3.443705 4.169816 5.827399 6.836295 7.029762 7.577964 6.748883 5.503940 7.207825 2.165894 4.193160 1.105766 8.362142 2.556668 2.534468 0.000000 7.016854 8.923289 2.719072 4.028803 4.530595 6.645056 5.640042 7.606503 5.919050 4.572797 6.702448 2.182799 3.604625 1.103169 7.895541 3.107867 2.551542 1.789600 0.000000 6.746917 7.724592 2.808339 2.895886 4.714520 5.700537 5.864944 6.497137 5.390674 4.266262 5.847481 2.183546 3.042918 1.102635 6.896363 2.515854 3.111999 1.787960 1.796921 0.000000 3.071811 2.472908 6.371300 4.924904 5.061236 3.358791 4.950061 3.702742 2.884373 4.219211 2.193024 7.474289 5.060346 8.007575 1.091174 7.287652 8.293050 8.959338 8.334431 7.397086 0.000000 C7H6N4O2S2 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 0 236.2304999999999 AuxInfo=1/0/N:14,12,15,11,10,9,13,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.2,11.2,12.1,14.1,15.1/rA:21S1S1OO1N2N2N1N1C3C3C3CC3CC3HHHHHH/rB:;;;;;s5;s6;s1;s5s9;s6s9;s3;s3s4s10;s12;s2s11;s12;s12;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.6510500 0.3307318 0.2305648 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= 30712 LenC2= 5335 LenP2D= 17342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.45D-03 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= 168 168 168 168 168 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1434.60349740400 -1433.80737412926 0.796123274740 -1434.39735826215 -0.589984132890 -1434.61324385579 -0.215885593638 -1434.85352541865 -0.240281562858 -1434.84993516191 0.003590256742 -1434.85725537373 -0.007320211824 -1434.88340311730 -0.026147743568 -1434.88409445603 -0.000691338729 -1434.88429106082 -0.000196604789 -1434.88431940388 -0.000028343065 -1434.88432237755 -0.000002973670 -1434.88436021533 -0.000037837774 -1434.88435573071 0.000004484616 -1434.88436063192 -0.000004901211 -1434.88436051067 0.000000121251 -1434.88436070707 -0.000000196398 -1434.88436074059 -0.000000033520 -1434.88436074243 -0.000000001845 -1434.88436074273 -0.000000000294 -1434.88436074271 0.000000000013 -1434.88436074275 -0.000000000039 -1434.88436074 22 1.429924383017e+03 -5.670206310987e+03 1.662070749005e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129889994. IVT= 116068 IEndB= 116068 NGot= 939524096 MDV= 812501683 LenX= 812501683 LenY= 812469558 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129780486. 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.09D-14 1.52D-09 XBig12= 9.93D+02 1.64D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.09D-14 1.52D-09 XBig12= 9.88D+02 4.38D+00. 63 vectors produced by pass 2 Test12= 1.09D-14 1.52D-09 XBig12= 3.27D+00 1.77D-01. 63 vectors produced by pass 3 Test12= 1.09D-14 1.52D-09 XBig12= 7.04D-03 1.69D-02. 56 vectors produced by pass 4 Test12= 1.09D-14 1.52D-09 XBig12= 5.41D-06 1.96D-04. 17 vectors produced by pass 5 Test12= 1.09D-14 1.52D-09 XBig12= 1.02D-09 2.90D-06. 3 vectors produced by pass 6 Test12= 1.09D-14 1.52D-09 XBig12= 4.74D-13 7.24D-08. 1 vectors produced by pass 7 Test12= 1.09D-14 1.52D-09 XBig12= 4.06D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 329 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.275 16.698 171.821 -17.479 6.163 78.924 605.419 56.780 418.961 -103.957 19.918 163.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT956.100S Sun Mar 4 03:36:55 2018 -88.14233 -88.14111 -18.81996 -18.77742 -14.11424 -14.11060 -14.10595 -14.10083 -10.05440 -10.00841 -10.00822 -9.99646 -9.98911 -9.96631 -9.90127 -7.74233 -7.74122 -5.76328 -5.76276 -5.75899 -5.75803 -5.75618 -5.75438 -1.02669 -1.02085 -1.01376 -0.94703 -0.82790 -0.78675 -0.75288 -0.73148 -0.70669 -0.61874 -0.61728 -0.61415 -0.56145 -0.53493 -0.51166 -0.49082 -0.45428 -0.44284 -0.43435 -0.42930 -0.42207 -0.40879 -0.40816 -0.38332 -0.37747 -0.36909 -0.35757 -0.35030 -0.34374 -0.33537 -0.33283 -0.31011 -0.30621 -0.27067 -0.26549 -0.26084 -0.25519 -0.24514 -0.24323 -0.14277 -0.12633 -0.11688 -0.11294 -0.09292 -0.03727 -0.00180 0.02168 0.03344 0.04705 0.08748 0.09569 0.09868 0.13336 0.14532 0.15344 0.15965 0.16651 0.17609 0.18874 0.19313 0.20276 0.20412 0.22604 0.23524 0.24713 0.25681 0.26156 0.26568 0.27463 0.27733 0.28791 0.30030 0.30574 0.32011 0.34691 0.35133 0.36501 0.39008 0.39049 0.39240 0.40447 0.41052 0.41557 0.42834 0.43973 0.45145 0.46320 0.47416 0.48103 0.48841 0.49775 0.51096 0.52871 0.53111 0.54670 0.55241 0.55828 0.57784 0.59046 0.60569 0.63038 0.64132 0.66486 0.67387 0.71485 0.72824 0.74677 0.78471 0.79541 0.80784 0.82234 0.86887 0.87399 0.89589 0.91687 0.93051 1.00291 1.00441 1.02646 1.07002 1.07329 1.08507 1.11282 1.12387 1.18385 1.23234 1.25506 1.30315 1.33721 1.35764 1.67223 1.73464 5.04932 5.05900 5.09383 5.11333 5.12790 5.14755 7.29140 7.40121 22.24743 22.46748 22.48709 22.53696 22.60086 22.60739 22.67239 31.27776 31.29111 31.48499 31.49502 41.49475 41.54250 191.52178 191.65004 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 S S O O N N N N C C C C C C C H H H H H H 0.215034 0.242370 -0.248923 -0.231850 0.028542 0.016608 -0.134209 -0.132715 -0.404718 0.152299 0.386807 -0.256876 0.247611 -0.661914 -0.700796 0.238619 0.230909 0.221592 0.234550 0.248054 0.309004 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 S S O O N N N N C C C C C C C 0.215034 0.242370 -0.248923 -0.231850 0.028542 0.016608 -0.134209 -0.132715 -0.404718 0.152299 0.386807 0.212652 0.247611 0.042283 -0.391793 0.00000 4.98616968e-02 -9.33865277e-02 3.37033826e-01 2.21274913e+02 1.66980017e+01 1.71820867e+02 -1.74787711e+01 6.16315978e+00 7.89239875e+01 -4.0303 0.0019 0.0027 0.0030 4.9839 5.4882 24.7995 44.5280 51.1324 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7039 44.5188 51.1045 75.0884 94.7524 108.9864 137.0761 172.7820 213.1053 253.1173 265.9947 273.3401 293.1658 307.9157 332.5800 372.7541 426.3081 451.8754 490.8373 527.0126 613.8688 620.7252 652.9498 673.2868 730.3265 734.4834 792.4418 815.7759 820.5164 844.6723 856.5999 914.1313 966.1280 1011.3972 1094.8759 1122.5279 1156.5909 1160.6588 1219.6112 1277.1093 1281.6136 1350.8944 1387.0157 1391.3200 1458.1763 1463.6299 1479.3534 1483.7026 1504.7720 1537.4053 1611.8107 2995.6008 3034.1310 3091.1068 3098.5164 3124.4197 3212.7911 5.0892 7.6306 3.5780 6.0693 10.4595 5.9365 5.5657 5.6709 1.4448 5.1096 11.7462 16.7643 8.5865 3.8667 7.8105 11.2829 3.7932 7.2380 10.2364 13.3461 12.0774 11.8568 9.3475 7.8564 4.0184 10.5137 3.4587 2.0320 3.5058 1.3759 6.0017 5.6108 3.7778 2.9714 2.1820 6.8655 1.8422 2.1002 3.0185 1.3142 4.2483 1.3741 5.1600 1.2730 1.1113 1.0464 9.8586 1.0628 12.4396 12.8298 10.2103 1.0362 1.0598 1.0973 1.1030 1.1065 1.0929 0.0018 0.0089 0.0055 0.0202 0.0553 0.0415 0.0616 0.0997 0.0387 0.1929 0.4897 0.7380 0.4348 0.2160 0.5090 0.9237 0.4062 0.8708 1.4530 2.1840 2.6815 2.6916 2.3480 2.0983 1.2628 3.3417 1.2797 0.7968 1.3906 0.5784 2.5947 2.7624 2.0776 1.7908 1.5411 5.0970 1.4519 1.6669 2.6454 1.2629 4.1113 1.4774 5.8488 1.4519 1.3921 1.3207 12.7118 1.3784 16.5958 17.8669 15.6285 5.4784 5.7482 6.1774 6.2392 6.3643 6.6466 2.5708 0.8005 1.9354 0.6374 0.6432 0.4270 1.4212 1.4102 6.9893 10.1747 2.9330 38.2216 13.0584 1.9697 31.0922 1.0852 3.8455 1.4906 2.3373 1.5008 2.4780 4.4341 2.3869 0.8320 17.1406 5.9654 40.3032 32.2302 31.8488 46.4743 52.7646 53.8196 5.5823 84.7275 41.9338 312.9343 63.1466 1.0686 10.9825 31.5168 45.0621 12.0628 88.5820 20.5767 27.7130 12.7487 191.9568 13.0775 143.7604 123.7946 123.3562 18.5719 27.5825 32.0500 1.6483 28.6458 9.1578 16 16 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.01 0.00 0.07 -0.05 0.13 0.07 0.06 0.07 -0.06 -0.03 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