Gaussian 09 GINC-KIMIK2019 CBGUSER 000095118 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.08319999999998 0 1 AuxInfo=1/0/N:8,9,12,5,6,7,10,11,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:3.3,6.3,7.3,8.3,9.1,10.1/rA:24OOO1O1CCC3CCC3C3C3HHHHHHHHHHHH/rB:;;;s1;s2;;s5;s6;s1s3s7;s2s4s7;s7;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8458.inp" -scrdir="/scratch/" chk=000095118.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000095118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 5 10 6 11 10 11 8 13 14 9 15 16 10 11 12 17 18 19 20 21 22 23 24 1.4314 1.3602 1.4314 1.36 1.2227 1.2227 1.5139 1.0958 1.0957 1.5138 1.0957 1.0957 1.4854 1.4854 1.3408 1.0936 1.095 1.0951 1.0935 1.095 1.0951 1.0858 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 1 1 1 8 8 13 2 2 2 9 9 15 10 10 11 5 5 5 17 17 18 6 6 6 20 20 21 1 1 3 2 2 4 7 7 23 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 10 11 8 13 14 13 14 14 9 15 16 15 16 16 11 12 12 17 18 19 18 19 19 20 21 22 21 22 22 3 7 7 4 7 7 23 24 24 115.6166 115.6161 109.0068 109.4689 109.4456 109.7591 109.7448 109.4012 109.0116 109.4676 109.4427 109.7598 109.746 109.3987 125.8668 117.0693 117.0639 110.9681 110.5767 110.5999 108.8674 108.8551 106.8598 110.9644 110.5771 110.5966 108.8741 108.8607 106.8542 126.2691 109.3146 124.3938 126.2864 109.3051 124.3859 121.9474 121.9474 116.1052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 11 11 11 6 6 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 11 11 12 12 10 10 12 12 10 10 11 11 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 5 5 5 10 10 6 6 6 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 13 14 3 7 9 15 16 4 7 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 3 1 3 2 4 2 4 23 24 23 24 179.9995 -59.9334 59.9639 0.0038 178.334 179.9977 -59.9322 59.9594 0.0013 178.329 -179.9272 -59.0113 59.157 60.185 -178.8992 -60.7309 -60.0765 60.8394 179.0077 -179.9187 -58.9966 59.163 60.1917 -178.8862 -60.7267 -60.0678 60.8543 179.0138 31.6509 -149.9806 -148.3656 30.0029 31.6161 -150.0174 -148.3675 29.9991 -179.6318 0.3647 0.3532 -179.6503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4383 LenP2D= 14850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.30D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00582 0.00583 0.00959 0.01248 0.01276 0.01376 0.01392 0.01569 0.02220 0.02234 0.02872 0.02872 0.04536 0.05490 0.05494 0.05551 0.05689 0.05694 0.05817 0.05819 0.06457 0.10633 0.11336 0.13551 0.13558 0.15237 0.15987 0.16000 0.16000 0.16000 0.16000 0.16004 0.16405 0.20291 0.21916 0.22976 0.23912 0.24968 0.25000 0.25000 0.25000 0.25178 0.29182 0.30965 0.32150 0.33707 0.33958 0.34151 0.34161 0.34164 0.34233 0.34234 0.34243 0.34369 0.34403 0.34494 0.35059 0.35312 0.36557 0.40787 0.40877 0.51783 0.52934 0.58323 0.83233 0.94204 RFO step: Lambda=-4.47973969D-07. 1 2 3 0.00130888 0.00000162 0.00000000 0.00000032 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.82745 2.62541 2.82745 2.62541 2.37216 2.37216 2.88067 2.08840 2.08799 2.88067 2.08840 2.08799 2.83755 2.83755 2.57148 2.08841 2.08500 2.08475 2.08841 2.08500 2.08475 2.06874 2.06874 2.02299 2.02298 1.86131 1.88995 1.88627 1.96785 1.96800 1.88739 1.86132 1.88994 1.88626 1.96785 1.96800 1.88739 2.13134 2.07592 2.07592 1.91558 1.93480 1.93659 1.89204 1.89143 1.89225 1.91558 1.93481 1.93659 1.89203 1.89143 1.89225 2.15639 1.94661 2.17812 2.15639 1.94661 2.17812 2.10279 2.10279 2.07761 -3.14158 -1.01939 1.02126 0.04508 3.12048 -3.14151 -1.01932 1.02133 0.04504 3.12049 -3.13811 -1.04852 1.05510 1.07308 -3.12052 -1.01689 -1.07054 1.01905 3.12268 -3.13810 -1.04852 1.05511 1.07309 -3.12051 -1.01688 -1.07053 1.01905 3.12269 0.56960 -2.63917 -2.57200 0.50242 0.56948 -2.63924 -2.57210 0.50237 3.11017 -0.03143 -0.03143 3.11015 0.00005 0.00004 0.00005 0.00004 0.00003 0.00003 0.00006 0.00004 0.00005 0.00006 0.00005 0.00005 0.00020 0.00020 -0.00002 0.00006 0.00004 0.00005 0.00006 0.00004 0.00005 0.00006 0.00006 0.00014 0.00014 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00006 -0.00009 0.00002 0.00006 -0.00009 0.00002 0.00005 0.00005 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00004 0.00001 -0.00004 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00003 -0.00024 0.00003 0.00002 0.00002 0.00004 0.00000 0.00001 0.00004 0.00000 0.00001 -0.00010 -0.00010 -0.00001 0.00000 -0.00003 -0.00003 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00008 0.00008 0.00014 0.00010 0.00011 -0.00010 -0.00010 -0.00013 0.00014 0.00010 0.00011 -0.00009 -0.00010 -0.00013 -0.00009 0.00004 0.00004 0.00004 -0.00005 -0.00004 0.00002 0.00002 0.00002 0.00004 -0.00005 -0.00004 0.00002 0.00002 0.00002 0.00001 -0.00006 0.00002 0.00001 -0.00006 0.00002 0.00001 0.00001 -0.00002 -0.00017 -0.00015 -0.00019 0.00021 -0.00021 -0.00017 -0.00015 -0.00019 0.00021 -0.00021 -0.00001 0.00000 -0.00003 -0.00017 -0.00016 -0.00019 0.00015 0.00016 0.00013 -0.00001 0.00000 -0.00003 -0.00017 -0.00016 -0.00019 0.00015 0.00016 0.00013 -0.00047 -0.00090 -0.00047 -0.00090 -0.00047 -0.00091 -0.00047 -0.00091 0.00006 0.00006 0.00005 0.00005 0.00031 0.00000 0.00031 0.00000 -0.00005 -0.00005 0.00013 0.00010 0.00011 0.00013 0.00010 0.00011 0.00070 0.00070 -0.00004 0.00013 0.00014 0.00016 0.00013 0.00014 0.00016 0.00015 0.00016 0.00044 0.00044 -0.00017 0.00013 -0.00011 0.00006 -0.00010 0.00019 -0.00018 0.00013 -0.00011 0.00006 -0.00010 0.00019 0.00007 -0.00004 -0.00004 -0.00014 0.00008 0.00010 0.00007 0.00010 -0.00020 -0.00014 0.00008 0.00010 0.00007 0.00010 -0.00020 0.00018 -0.00023 0.00002 0.00018 -0.00024 0.00002 0.00030 0.00030 -0.00061 0.00061 0.00065 0.00089 0.00008 -0.00033 0.00062 0.00066 0.00090 0.00017 -0.00042 0.00019 0.00024 0.00010 0.00011 0.00016 0.00002 -0.00011 -0.00006 -0.00020 0.00018 0.00023 0.00009 0.00010 0.00015 0.00001 -0.00012 -0.00007 -0.00021 -0.00034 -0.00074 -0.00033 -0.00074 -0.00021 -0.00080 -0.00021 -0.00081 -0.00012 -0.00012 -0.00011 -0.00011 0.00007 0.00003 0.00007 0.00003 -0.00003 -0.00003 0.00017 0.00011 0.00012 0.00017 0.00011 0.00012 0.00060 0.00060 -0.00005 0.00013 0.00012 0.00013 0.00013 0.00011 0.00013 0.00014 0.00014 0.00052 0.00052 -0.00004 0.00023 0.00000 -0.00004 -0.00020 0.00006 -0.00004 0.00023 0.00000 -0.00004 -0.00020 0.00006 -0.00001 0.00001 0.00001 -0.00011 0.00003 0.00006 0.00009 0.00012 -0.00018 -0.00011 0.00003 0.00006 0.00009 0.00012 -0.00018 0.00020 -0.00030 0.00005 0.00020 -0.00030 0.00004 0.00032 0.00032 -0.00063 0.00044 0.00050 0.00070 0.00029 -0.00054 0.00045 0.00051 0.00071 0.00039 -0.00063 0.00018 0.00023 0.00006 -0.00006 -0.00001 -0.00018 0.00004 0.00010 -0.00007 0.00017 0.00023 0.00006 -0.00007 -0.00001 -0.00018 0.00004 0.00010 -0.00007 -0.00081 -0.00164 -0.00081 -0.00164 -0.00068 -0.00171 -0.00069 -0.00172 -0.00006 -0.00006 -0.00006 -0.00006 2.82752 2.62544 2.82752 2.62544 2.37213 2.37213 2.88084 2.08851 2.08811 2.88084 2.08851 2.08811 2.83814 2.83814 2.57143 2.08854 2.08511 2.08488 2.08854 2.08511 2.08488 2.06888 2.06888 2.02350 2.02350 1.86127 1.89018 1.88627 1.96781 1.96780 1.88745 1.86128 1.89018 1.88627 1.96782 1.96780 1.88745 2.13133 2.07593 2.07593 1.91548 1.93483 1.93664 1.89212 1.89155 1.89207 1.91548 1.93483 1.93664 1.89212 1.89155 1.89207 2.15658 1.94631 2.17817 2.15658 1.94631 2.17817 2.10310 2.10311 2.07698 -3.14114 -1.01888 1.02197 0.04536 3.11994 -3.14106 -1.01880 1.02204 0.04543 3.11986 -3.13794 -1.04829 1.05517 1.07301 -3.12052 -1.01707 -1.07050 1.01915 3.12261 -3.13793 -1.04829 1.05517 1.07302 -3.12052 -1.01706 -1.07049 1.01915 3.12261 0.56879 -2.64081 -2.57281 0.50078 0.56880 -2.64095 -2.57279 0.50065 3.11011 -0.03149 -0.03149 3.11010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000048 0.003922 0.001310 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.265512e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 5 10 6 11 10 11 8 13 14 9 15 16 10 11 12 17 18 19 20 21 22 23 24 1.4962 1.3893 1.4962 1.3893 1.2553 1.2553 1.5244 1.1051 1.1049 1.5244 1.1051 1.1049 1.5016 1.5016 1.3608 1.1051 1.1033 1.1032 1.1051 1.1033 1.1032 1.0947 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A35 A36 A37 A38 5 6 1 1 1 8 8 13 2 2 2 9 9 15 10 10 11 5 5 5 17 17 18 6 6 6 20 20 21 1 1 3 2 2 4 7 7 23 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 10 11 8 13 14 13 14 14 9 15 16 15 16 16 11 12 12 17 18 19 18 19 19 20 21 22 21 22 22 3 7 7 4 7 7 23 24 24 115.9086 115.9084 106.6454 108.286 108.0751 112.7495 112.7581 108.1395 106.6456 108.2858 108.0749 112.7497 112.7582 108.1394 122.1169 118.9416 118.9415 109.7548 110.856 110.9582 108.4056 108.3711 108.4177 109.7549 110.8562 110.9582 108.4053 108.371 108.4177 123.5518 111.5325 124.7972 123.5518 111.5325 124.7973 120.4808 120.481 119.0381 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 10 10 10 5 5 11 11 11 6 6 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 11 11 12 12 10 10 12 12 10 10 11 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 5 5 5 10 10 6 6 6 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 8 13 14 3 7 9 15 16 4 7 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 3 1 3 2 4 2 4 23 24 23 -179.9994 -58.4067 58.5142 2.5827 178.7902 -179.9955 -58.4025 58.518 2.5806 178.7912 -179.8007 -60.076 60.453 61.4828 -178.7926 -58.2636 -61.3375 58.3872 178.9162 -179.8001 -60.0757 60.4536 61.4833 -178.7922 -58.263 -61.337 58.3875 178.9167 32.6359 -151.213 -147.3648 28.7863 32.6289 -151.217 -147.3704 28.7836 178.1996 -1.8006 -1.8011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:8,9,12,5,6,7,10,11,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:3.3,6.3,7.3,8.3,9.1,10.1/rA:24OOO1O1CCC3CCC3C3C3HHHHHHHHHHHH/rB:;;;s1;s2;;s5;s6;s1s3s7;s2s4s7;s7;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.797233 0.000000 2.304887 3.924726 0.000000 3.925313 2.304951 4.778314 0.000000 1.431387 4.017078 2.719455 5.348393 0.000000 4.017177 1.431438 5.347823 2.719650 5.128771 0.000000 2.322253 2.322026 2.398549 2.398549 3.653805 3.653687 0.000000 2.398375 4.534091 4.208162 5.897436 1.513890 5.321876 4.704658 0.000000 4.533898 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0.03107 0.01736 -0.02552 0.01000 -0.01891 -0.00319 -0.06048 0.02431 -0.03123 -0.02252 -0.09376 -0.02122 -0.02448 0.01387 0.03619 -0.10801 0.04168 -0.01910 -0.00322 0.04247 0.00793 -0.01334 -0.03031 -0.00827 0.03848 0.00285 -0.00116 -0.07880 -0.07646 -0.09951 -0.05223 0.16526 -0.29605 -0.07830 -0.75397 0.15993 -0.46071 -0.17082 -0.13880 -0.14004 0.43925 0.27296 -0.41854 -0.20448 0.21346 0.34316 1.11601 0.69450 0.14488 0.11312 -0.01535 0.18447 -0.29795 0.44554 0.36445 0.13184 0.28026 0.29381 0.21810 -1.89148 0.47183 -0.03208 0.01626 -0.37907 -0.74297 0.44040 -0.07615 0.83828 0.18928 1.26067 1.18677 -0.47884 -0.43935 -0.01899 -0.15654 2.51093 -0.01222 0.72612 -0.15708 -0.40969 -0.04139 -0.77024 -0.32210 0.08678 0.14751 -0.20282 -0.23583 -1.05717 0.30349 0.62242 0.57842 0.03342 0.45181 0.61401 0.15048 0.28661 0.02284 -0.15941 0.14695 0.46885 0.34409 -0.79624 2.08191 1.15508 -3.15532 0.35469 -0.87970 0.18094 0.24452 -0.15472 0.47866 -0.05064 -0.01213 0.07683 0.13564 -0.01895 0.01602 0.02913 0.07575 -0.00089 0.04864 0.02843 -0.04115 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13232 0.85930 0.95089 0.87771 1.15330 1.07766 1.22323 0.32189 0.21529 0.41134 1.13232 0.85930 0.95089 0.87767 1.15344 1.07756 1.22325 0.32205 0.21507 0.41132 1.13248 0.85919 0.97503 0.84201 1.15383 1.20294 1.04207 0.30739 0.39819 0.30566 1.13248 0.85919 0.97503 0.84203 1.15373 1.20304 1.04204 0.30734 0.39825 0.30574 1.17432 0.81425 0.74962 0.57481 0.78260 0.87464 0.96636 0.07796 0.06568 0.15167 1.17432 0.81425 0.74963 0.57478 0.78271 0.87453 0.96642 0.07801 0.06560 0.15171 1.17432 0.81386 0.76075 0.40826 0.87298 0.94415 0.81087 -0.07162 -0.08553 0.18922 1.17418 0.81434 0.72695 0.67285 0.93483 0.88602 0.91720 0.21569 0.14651 0.19402 1.17418 0.81434 0.72695 0.67283 0.93486 0.88602 0.91722 0.21568 0.14647 0.19403 1.17449 0.81385 0.80397 0.21263 0.89445 0.80959 0.79333 0.07829 0.10499 0.12749 1.17449 0.81385 0.80397 0.21254 0.89445 0.80967 0.79330 0.07832 0.10495 0.12751 1.17445 0.81403 0.76250 0.65892 0.95918 0.95151 0.69664 0.27673 0.11292 0.21134 0.51758 0.25734 0.51730 0.25368 0.51763 0.25723 0.51731 0.25365 0.51171 0.27243 0.51252 0.25958 0.51249 0.25689 0.51176 0.27234 0.51249 0.25962 0.51249 0.25689 0.51306 0.22845 0.51313 0.22832 0.0001 2.5865 0.0006 2.5865 -67.7205 -62.9224 -75.9784 0.0026 8.1582 0.0020 1.1532 5.9514 -7.1047 0.0026 8.1582 0.0020 -0.0195 -36.4111 -0.0037 0.0239 28.7934 0.0087 0.0045 2.3872 -0.0024 -10.7775 -1620.2183 -1170.2005 -267.1440 0.0453 36.3623 0.0130 -0.0048 -8.2533 -0.0014 -463.8981 -348.2709 -272.5776 -0.0008 6.3717 0.0012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:8,9,12,5,6,7,10,11,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:3.3,6.3,7.3,8.3,9.1,10.1/rA:24OOO1O1CCC3CCC3C3C3HHHHHHHHHHHH/rB:;;;s1;s2;;s5;s6;s1s3s7;s2s4s7;s7;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.833687 0.000000 2.331033 3.972983 0.000000 3.973028 2.331033 4.858761 0.000000 1.496222 4.093233 2.753732 5.459737 0.000000 4.093249 1.496224 5.459695 2.753728 5.238690 0.000000 2.390862 2.390862 2.445770 2.445772 3.775030 3.775030 0.000000 2.422623 4.583570 4.241983 5.961874 1.524386 5.387019 4.799450 0.000000 4.583599 2.422627 5.961824 4.241977 5.387031 1.524384 4.799453 5.378095 0.000000 1.389308 2.900707 1.255294 3.751754 2.446506 4.373142 1.501566 3.714332 5.022732 0.000000 2.900744 1.389308 3.751741 1.255294 4.373170 2.446505 1.501565 5.022762 3.714333 2.628081 0.000000 3.578971 3.578992 2.933059 2.933051 4.847760 4.847780 1.360770 5.975406 5.975430 2.466568 2.466566 0.000000 2.120761 4.915632 2.678595 5.980036 1.105135 6.154652 4.082648 2.201817 6.427119 2.700251 4.947402 4.920389 0.000000 2.117869 4.217568 2.708654 5.898839 1.104915 5.366379 4.092347 2.201753 5.287070 2.697616 4.709501 5.157756 1.789548 0.000000 4.915634 2.120759 5.979976 2.678543 6.154642 1.105135 4.082630 6.427101 2.201817 4.947358 2.700216 4.920399 7.013078 6.247524 0.000000 4.217589 2.117868 5.898819 2.708686 5.366387 1.104915 4.092355 5.287066 2.201752 4.709490 2.697640 5.157773 6.247542 5.691761 1.789547 0.000000 3.395795 5.602696 4.885752 7.059848 2.164231 6.380513 5.785914 1.105138 6.212425 4.576916 6.093765 6.917929 2.552497 2.551579 7.434291 6.307330 0.000000 2.673222 4.124841 4.671098 5.734782 2.176851 4.691746 4.894215 1.103332 4.487866 3.990048 4.818965 6.183319 3.114449 2.548945 5.774723 4.602730 1.791275 0.000000 2.677849 4.838783 4.655565 5.821044 2.178038 5.578508 4.888747 1.103201 5.789354 3.994111 5.054451 5.989354 2.549665 3.115144 6.597788 5.276810 1.790779 1.789839 0.000000 5.602725 3.395798 7.059799 4.885745 6.380527 2.164230 5.785916 6.212428 1.105138 6.093736 4.576915 6.917952 7.434310 6.307336 2.552503 2.551576 7.009117 5.249283 6.562265 0.000000 4.124883 2.673226 5.734747 4.671122 4.691769 2.176853 4.894231 4.487874 1.103333 4.818950 3.990071 6.183348 5.774750 4.602744 3.114451 2.548951 5.249287 3.520524 4.956956 1.791272 0.000000 4.838813 2.677858 5.820981 4.655540 5.578521 2.178037 4.888749 5.789355 1.103201 5.054414 3.994099 5.989383 6.597807 5.276815 2.549663 3.115143 6.562263 4.956948 6.346666 1.790778 1.789840 0.000000 4.465731 3.920791 4.017578 2.666826 5.822163 4.955993 2.135745 6.843850 6.230783 3.475468 2.668793 1.094730 5.944176 6.159533 4.811580 5.216978 7.835097 6.969275 6.782391 7.069128 6.592389 6.278859 0.000000 3.920757 4.465749 2.666848 4.017573 4.955962 5.822180 2.135746 6.230748 6.843871 2.668798 3.475466 1.094729 4.811556 5.216953 5.944184 6.159545 7.069094 6.592351 6.278818 7.835117 6.969300 6.782421 1.886872 0.000000 0.9490487 0.6952830 0.4601921 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4367 LenP2D= 14717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.46D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -611.848218326026 -611.939192672899 -0.090974346873 -612.000247557370 -0.061054884471 -611.579982618297 0.420264939073 -612.137330063616 -0.557347445319 -612.164209736208 -0.026879672592 -612.166151604104 -0.001941867897 -612.166228727408 -0.000077123304 -612.166236440576 -0.000007713168 -612.166177544454 0.000058896123 -612.166177606978 -0.000000062525 -612.166177665039 -0.000000058060 -612.166177703969 -0.000000038930 -612.166177715237 -0.000000011268 -612.166177715899 -0.000000000662 -612.166177715930 -0.000000000031 -612.166177715935 -0.000000000005 -612.166177716 17 6.102320027953e+02 -2.881725325123e+03 9.350947864056e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.25307367e-05 1.01761497e+00 2.47136384e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011849683 0.006205829 -0.013113167 -0.011783592 0.006311271 0.013134731 -0.035374885 -0.012948912 0.025919180 0.035361349 -0.012883632 -0.025858570 -0.023447644 0.020134194 0.001693492 0.023361037 0.020169468 -0.001718566 0.000025263 -0.006263919 -0.000003401 0.007681929 0.000576087 -0.005150609 -0.007795973 0.000551078 0.005160885 0.040422073 0.002841054 -0.015676675 -0.040466951 0.002684310 0.015587341 0.000091354 -0.022941060 -0.000022968 -0.005853062 -0.005342994 0.002192364 -0.002581687 -0.002292047 0.007334606 0.005924935 -0.005391765 -0.002160472 0.002581514 -0.002285844 -0.007347205 -0.005524859 0.002818962 0.001459601 0.004005868 0.004615904 0.002618345 -0.001270700 -0.000824104 -0.006347938 0.005584538 0.002874292 -0.001463774 -0.003966950 0.004594756 -0.002615668 0.001276036 -0.000817250 0.006354211 0.006304251 -0.001156217 -0.003375756 -0.006403528 -0.001229463 0.003400014 0.040466951 0.012875562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -612.179003513406 -612.179096819020 -0.000093305614 -612.179093293138 0.000003525882 -612.179097736357 -0.000004443220 -612.179104896888 -0.000007160531 -612.179104184254 0.000000712635 -612.179105103534 -0.000000919281 -612.179105095711 0.000000007823 -612.179105142689 -0.000000046977 -612.179105144298 -0.000000001609 -612.179105144336 -0.000000000038 -612.179105144346 -0.000000000011 -612.179105144 12 6.093627987626e+02 -2.856357356578e+03 9.231136313575e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 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 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 -18.809292 -18.809289 -18.763793 -18.763792 -10.036786 -10.036750 -9.960352 -9.960350 -9.949270 -9.931831 -9.899068 -9.899066 -1.015110 -1.008623 -0.934318 -0.932556 -0.755415 -0.706949 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H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13243 0.85924 0.95435 0.89873 1.13721 1.06408 1.20862 0.34396 0.23667 0.41947 1.13243 0.85924 0.95435 0.89873 1.13734 1.06394 1.20864 0.34410 0.23653 0.41948 1.13254 0.85915 0.97668 0.85775 1.12814 1.20681 1.03802 0.31015 0.41565 0.32050 1.13254 0.85915 0.97668 0.85775 1.12799 1.20697 1.03801 0.31007 0.41573 0.32050 1.17444 0.81422 0.75150 0.60156 0.76340 0.85429 0.95635 0.08826 0.07150 0.14911 1.17444 0.81422 0.75150 0.60156 0.76356 0.85413 0.95635 0.08832 0.07143 0.14911 1.17438 0.81393 0.76012 0.42264 0.86043 0.93243 0.80727 -0.09568 -0.08569 0.19099 1.17421 0.81436 0.72631 0.68261 0.92952 0.88058 0.91128 0.21298 0.14855 0.19132 1.17421 0.81436 0.72631 0.68261 0.92952 0.88058 0.91129 0.21298 0.14855 0.19133 1.17460 0.81387 0.80359 0.26236 0.87849 0.79592 0.77698 0.07309 0.10211 0.12990 1.17460 0.81387 0.80359 0.26236 0.87845 0.79597 0.77697 0.07312 0.10207 0.12990 1.17449 0.81406 0.76342 0.66391 0.95186 0.93854 0.69532 0.27093 0.11046 0.21318 0.51249 0.25725 0.51263 0.25432 0.51249 0.25725 0.51263 0.25432 0.50718 0.28077 0.50860 0.26218 0.50861 0.25923 0.50718 0.28077 0.50860 0.26218 0.50861 0.25923 0.50752 0.23331 0.50752 0.23331 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 O O O O C C C C C C C C H H H H H H H H H H H H -0.254764 -0.254767 -0.245376 -0.245378 -0.224631 -0.224632 0.219171 -0.671731 -0.671733 0.189086 0.189088 -0.596182 0.230260 0.233054 0.230262 0.233054 0.212057 0.229216 0.232162 0.212058 0.229216 0.232162 0.259174 0.259174 0.00000 -3.13130349e-04 1.03602819e+00 -4.93925257e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0008 2.6333 -0.0001 2.6333 -67.4412 -61.5463 -76.2020 -0.0013 8.1027 0.0022 0.9553 6.8502 -7.8054 -0.0013 8.1027 0.0022 -0.0218 -36.2442 -0.0097 0.0305 32.5473 0.0018 0.0038 3.3240 -0.0077 -10.2487 -1653.7139 -1201.4018 -272.3206 -0.0641 34.6418 -0.0598 0.0136 -9.4740 0.0115 -475.7297 -356.0769 -281.1401 0.0110 6.0894 -0.0233 0 -612.1791051 4.943E-9 5.901E-5 0.7102133,5.092945,-5.8031582,-0.0009618,6.0241647,0.0016705 C01 [X(C8H12O4)] -0.0003131 1.0360282 -0.0000494 @ 0.000037228 -0.000006455 0.000005264 -0.000035981 -0.000007734 -0.000004161 -0.000036104 -0.000045132 -0.000012814 0.000036544 -0.000045988 0.000014869 -0.000001401 -0.000028057 -0.000039039 0.000000801 -0.000028058 0.000039117 0.000001095 -0.000226105 0.000001527 0.000000614 0.000021834 -0.000004874 -0.000001028 0.000021810 0.000004797 -0.000115995 0.000113116 0.000142940 0.000113437 0.000116247 -0.000148037 0.000000612 0.000205123 -0.000000065 -0.000049527 -0.000010510 0.000002838 -0.000000031 0.000027951 0.000050924 0.000050083 -0.000010720 -0.000002735 -0.000000125 0.000028029 -0.000050979 -0.000051893 0.000020594 0.000025415 0.000042637 0.000017756 -0.000000553 0.000018456 -0.000007207 -0.000047162 0.000052228 0.000020769 -0.000025395 -0.000042454 0.000017543 0.000000792 -0.000018591 -0.000007295 0.000047312 0.000010208 -0.000093584 -0.000006313 -0.000010811 -0.000093925 0.000006331 160.08319999999998 AuxInfo=1/0/N:8,9,12,5,6,7,10,11,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:3.3,6.3,7.3,8.3,9.1,10.1/rA:24OOO1O1CCC3CCC3C3C3HHHHHHHHHHHH/rB:;;;s1;s2;;s5;s6;s1s3s7;s2s4s7;s7;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000095118 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:8,9,12,5,6,7,10,11,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:3.3,6.3,7.3,8.3,9.1,10.1/rA:24OOO1O1CCC3CCC3C3C3HHHHHHHHHHHH/rB:;;;s1;s2;;s5;s6;s1s3s7;s2s4s7;s7;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28017.inp" -scrdir="/scratch/" chk=000095118-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000095118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000218 0.000059 0.021818 0.007259 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.836590e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 711.7018001075 144 336 144 46 46 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 24 24 24 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 0 160.08319999999998 AuxInfo=1/0/N:8,9,12,5,6,7,10,11,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:3.3,6.3,7.3,8.3,9.1,10.1/rA:24OOO1O1CCC3CCC3C3C3HHHHHHHHHHHH/rB:;;;s1;s2;;s5;s6;s1s3s7;s2s4s7;s7;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.833686 0.000000 2.331033 3.972984 0.000000 3.973028 2.331033 4.858761 0.000000 1.496222 4.093233 2.753732 5.459737 0.000000 4.093248 1.496224 5.459695 2.753728 5.238690 0.000000 2.390862 2.390862 2.445771 2.445772 3.775030 3.775030 0.000000 2.422624 4.583570 4.241982 5.961873 1.524386 5.387019 4.799449 0.000000 4.583599 2.422627 5.961824 4.241977 5.387031 1.524384 4.799453 5.378096 0.000000 1.389308 2.900707 1.255294 3.751755 2.446506 4.373142 1.501566 3.714332 5.022733 0.000000 2.900744 1.389308 3.751742 1.255294 4.373170 2.446505 1.501565 5.022762 3.714333 2.628082 0.000000 3.578970 3.578993 2.933059 2.933051 4.847760 4.847780 1.360770 5.975406 5.975430 2.466568 2.466567 0.000000 2.120762 4.915632 2.678595 5.980036 1.105136 6.154653 4.082649 2.201817 6.427120 2.700251 4.947403 4.920390 0.000000 2.117869 4.217568 2.708653 5.898839 1.104914 5.366379 4.092347 2.201753 5.287070 2.697616 4.709501 5.157756 1.789548 0.000000 4.915634 2.120760 5.979977 2.678543 6.154643 1.105135 4.082631 6.427101 2.201817 4.947359 2.700216 4.920399 7.013079 6.247525 0.000000 4.217588 2.117869 5.898819 2.708686 5.366387 1.104915 4.092355 5.287065 2.201752 4.709491 2.697639 5.157773 6.247542 5.691761 1.789547 0.000000 3.395796 5.602696 4.885752 7.059848 2.164231 6.380513 5.785914 1.105139 6.212426 4.576916 6.093765 6.917930 2.552498 2.551580 7.434292 6.307330 0.000000 2.673222 4.124841 4.671098 5.734782 2.176851 4.691746 4.894215 1.103333 4.487866 3.990048 4.818965 6.183319 3.114449 2.548945 5.774723 4.602730 1.791275 0.000000 2.677850 4.838783 4.655565 5.821044 2.178038 5.578508 4.888747 1.103201 5.789354 3.994112 5.054451 5.989354 2.549665 3.115144 6.597788 5.276809 1.790779 1.789839 0.000000 5.602725 3.395799 7.059800 4.885745 6.380527 2.164230 5.785916 6.212429 1.105138 6.093737 4.576915 6.917952 7.434311 6.307337 2.552502 2.551577 7.009117 5.249283 6.562265 0.000000 4.124883 2.673227 5.734748 4.671122 4.691769 2.176853 4.894232 4.487875 1.103334 4.818951 3.990072 6.183349 5.774750 4.602745 3.114452 2.548951 5.249287 3.520523 4.956956 1.791272 0.000000 4.838812 2.677858 5.820981 4.655540 5.578520 2.178037 4.888748 5.789354 1.103201 5.054414 3.994099 5.989383 6.597807 5.276815 2.549663 3.115144 6.562263 4.956947 6.346666 1.790778 1.789840 0.000000 4.465731 3.920791 4.017579 2.666827 5.822164 4.955993 2.135745 6.843850 6.230783 3.475468 2.668794 1.094730 5.944176 6.159533 4.811580 5.216978 7.835097 6.969275 6.782392 7.069128 6.592390 6.278859 0.000000 3.920757 4.465749 2.666849 4.017573 4.955962 5.822180 2.135746 6.230748 6.843872 2.668798 3.475467 1.094729 4.811557 5.216953 5.944184 6.159545 7.069095 6.592351 6.278818 7.835117 6.969301 6.782421 1.886871 0.000000 C8H12O4 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 0 160.08319999999998 AuxInfo=1/0/N:8,9,12,5,6,7,10,11,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:3.3,6.3,7.3,8.3,9.1,10.1/rA:24OOO1O1CCC3CCC3C3C3HHHHHHHHHHHH/rB:;;;s1;s2;;s5;s6;s1s3s7;s2s4s7;s7;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9490487 0.6952830 0.4601921 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= 4656 NPrTT= 23724 LenC2= 4367 LenP2D= 14717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.46D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -611.861466607596 -611.940132346615 -0.078665739020 -611.977528100435 -0.037395753820 -611.563049397872 0.414478702563 -612.156154207184 -0.593104809312 -612.175985000434 -0.019830793250 -612.179001302107 -0.003016301674 -612.179123874115 -0.000122572008 -612.179136546040 -0.000012671925 -612.179110123537 0.000026422503 -612.179110118667 0.000000004869 -612.179110207744 -0.000000089077 -612.179110267465 -0.000000059720 -612.179110289554 -0.000000022089 -612.179110290407 -0.000000000853 -612.179110290427 -0.000000000020 -612.179110290427 0.000000000000 -612.179110290 17 6.093627839107e+02 -2.856357258548e+03 9.231135642394e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109322. IVT= 83062 IEndB= 83062 NGot= 4160749568 MDV= 4106164487 LenX= 4106164487 LenY= 4106143310 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749180 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033408. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.01D-15 1.33D-09 XBig12= 2.04D+02 7.92D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.01D-15 1.33D-09 XBig12= 9.29D+01 2.35D+00. 72 vectors produced by pass 2 Test12= 6.01D-15 1.33D-09 XBig12= 4.42D-01 9.96D-02. 72 vectors produced by pass 3 Test12= 6.01D-15 1.33D-09 XBig12= 1.78D-04 1.72D-03. 42 vectors produced by pass 4 Test12= 6.01D-15 1.33D-09 XBig12= 2.24D-08 1.93D-05. 5 vectors produced by pass 5 Test12= 6.01D-15 1.33D-09 XBig12= 2.48D-12 2.32D-07. 1 vectors produced by pass 6 Test12= 6.01D-15 1.33D-09 XBig12= 4.65D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 336 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.415 0.000 126.991 8.035 0.000 73.266 160.095 0.000 217.143 33.761 0.000 134.084 (Enter /mnt/data/applications/G09/g09/l716.exe) PT578.400S 2017-06-20T23:40:58.000+02:00 -18.80929 -18.80929 -18.76380 -18.76379 -10.03679 -10.03675 -9.96035 -9.96035 -9.94927 -9.93183 -9.89907 -9.89906 -1.01511 -1.00862 -0.93432 -0.93256 -0.75542 -0.70695 -0.70425 -0.61852 -0.59567 -0.55557 -0.53235 -0.49804 -0.48945 -0.44065 -0.43999 -0.42026 -0.40670 -0.40262 -0.38391 -0.38031 -0.37165 -0.36204 -0.35521 -0.35130 -0.34741 -0.32554 -0.32174 -0.31123 -0.30041 -0.26681 -0.26279 -0.25486 -0.24421 -0.22194 -0.10409 -0.05499 0.01925 0.04991 0.06481 0.08144 0.08947 0.09890 0.10674 0.11713 0.13925 0.14556 0.15592 0.16009 0.16186 0.16267 0.17932 0.18188 0.18477 0.18640 0.20097 0.20398 0.21505 0.22880 0.24249 0.24394 0.26132 0.26917 0.26947 0.28052 0.28745 0.29087 0.29322 0.31485 0.32909 0.33856 0.36650 0.36692 0.38977 0.38986 0.41162 0.41844 0.43527 0.44760 0.46676 0.47853 0.51026 0.51131 0.51958 0.57617 0.60062 0.65640 0.67387 0.69592 0.74761 0.77082 0.80157 0.80910 0.83731 0.85230 0.85601 0.87494 0.89508 0.92303 0.93700 0.95043 0.95533 0.99074 1.02532 1.02665 1.05564 1.06778 1.07132 1.08760 1.09223 1.10210 1.13715 1.17933 1.24610 1.25430 1.25676 1.26298 1.64355 1.65919 1.72502 1.73678 22.28774 22.48285 22.48568 22.54301 22.54830 22.61181 22.61684 22.66713 41.49789 41.49999 41.54389 41.54905 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 O O O O C C C C C C C C H H H H H H H H H H H H -0.254768 -0.254771 -0.245370 -0.245373 -0.224639 -0.224640 0.219147 -0.671714 -0.671716 0.189093 0.189096 -0.596179 0.230263 0.233058 0.230264 0.233058 0.212053 0.229211 0.232159 0.212054 0.229211 0.232158 0.259173 0.259173 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.254768 -0.254771 -0.245370 -0.245373 0.238681 0.238682 0.219147 0.001709 0.001708 0.189093 0.189096 -0.077833 0.00000 2.08644477e-05 -1.03599140e+00 -2.37376347e-05 1.03415380e+02 1.05582741e-04 1.26991066e+02 8.03544319e+00 -1.12587408e-04 7.32662790e+01 -10.5623 -7.3878 -0.0008 -0.0005 0.0004 9.2460 35.1650 39.6606 57.4614 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 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