Gaussian 09 GINC-KIMIK2030 CBGUSER 000202878 EM64L-G09RevD.01 7-Nov-2017 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 204.1654999999999 0 1 AuxInfo=1/0/N:14,12,13,10,11,9,8,7,4,6,5,2,3,1/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,10.2,11.2,12.1,13.1/rA:22SO1O1NN2N2N1C3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s4;;s8;s8;s9s10;s9s11;s9;s10;s11;s4;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1743.inp" -scrdir="/scratch/" chk=000202878.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 000202878 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 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 (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 1 1 4 4 5 6 8 8 9 9 9 10 10 11 11 12 13 14 14 14 2 3 4 5 8 17 6 7 10 11 12 13 14 12 15 13 16 18 19 20 21 22 1.4353 1.4284 1.6968 1.7429 1.4341 1.0318 1.2343 1.1324 1.408 1.4058 1.404 1.4045 1.4934 1.3945 1.0878 1.3942 1.0953 1.0897 1.0904 1.0986 1.0982 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 8 1 4 4 10 12 12 13 8 8 12 8 8 13 9 9 10 9 9 11 9 9 9 20 20 21 1 1 1 1 1 1 4 4 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 17 17 6 10 11 11 13 14 14 12 15 15 13 16 16 10 18 18 11 19 19 20 21 22 21 22 22 122.2825 111.4875 105.1945 106.293 107.7749 101.9044 123.2692 118.3353 114.5756 130.8991 118.9019 120.7776 120.2874 119.1482 120.4774 120.3712 119.5706 120.7197 119.7096 119.3756 121.2309 119.3794 120.684 119.925 119.3907 120.9323 119.8698 119.1972 112.2611 112.4291 110.767 106.7897 107.1284 107.1544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 5 5 6 6 7 7 13 13 -1 -2 182.8893 estimate D2E/DX2|estimate D2E/DX2 171.3755 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 5 5 2 3 4 1 1 17 17 4 4 11 11 4 4 10 10 13 13 14 14 12 12 14 14 12 12 12 13 13 13 8 8 15 15 8 8 16 16 1 1 1 1 1 1 1 1 1 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 4 4 4 5 5 5 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 12 12 12 12 13 13 13 13 8 17 8 17 8 17 6 6 6 10 11 10 11 12 15 12 15 13 16 13 16 10 18 10 18 11 19 11 19 20 21 22 20 21 22 9 18 9 18 9 19 9 19 -45.8562 157.3738 178.6589 21.8889 65.912 -90.8579 -13.4993 118.4331 -129.9332 -146.0139 36.0731 11.5442 -166.3689 -177.8406 2.0488 0.083 179.9724 178.1723 -0.4555 0.2881 -178.3397 0.3447 -179.8684 -179.0093 0.7776 0.0342 179.7243 179.3889 -0.921 -148.5529 -28.1134 91.7398 32.101 152.5405 -87.6063 -0.402 179.81 179.7075 -0.0805 -0.347 179.9608 178.3065 -1.3856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 132 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 22 22 22 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= 5460 NPrTT= 27812 LenC2= 4952 LenP2D= 16520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.52D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00410 0.00720 0.00795 0.01161 0.01556 0.01829 0.02017 0.02050 0.02071 0.02074 0.02103 0.02107 0.02117 0.02150 0.03489 0.04879 0.07099 0.07329 0.08011 0.08990 0.11808 0.12343 0.12800 0.15926 0.15996 0.15999 0.16000 0.16004 0.16061 0.16131 0.16308 0.19783 0.21075 0.21943 0.23014 0.23664 0.24437 0.24707 0.24997 0.25325 0.33415 0.33718 0.33858 0.34154 0.34223 0.34778 0.34879 0.35403 0.41211 0.41695 0.42452 0.43075 0.44700 0.45293 0.45543 0.50205 0.55509 0.88770 1.02501 1.39201 RFO step: Lambda=-2.27306904D-07. 1 2 3 0.00208061 0.00000225 0.00000000 0.00000512 0.00000501 0.00000501 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 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 3.06263 3.04584 3.88285 4.17459 2.64591 1.96734 2.38991 2.26493 2.70625 2.70673 2.69322 2.69512 2.85921 2.65134 2.07293 2.64869 2.06675 2.07060 2.07072 2.08655 2.08457 2.09414 2.09851 1.87374 1.88836 1.86363 1.88517 1.83816 2.01276 1.76268 1.98239 1.90159 2.13716 2.06353 2.08184 2.06796 2.10940 2.10556 2.09480 2.08713 2.10117 2.09067 2.07409 2.11841 2.11246 2.08218 2.08836 2.11771 2.08079 2.08466 1.94770 1.95262 1.92831 1.89301 1.86578 1.87271 3.16916 3.10948 -0.93339 -3.07794 3.07761 0.93306 1.07617 -1.06838 -0.05748 2.23981 -2.05692 -1.95166 1.22897 0.07112 -3.03143 -3.05715 0.06980 0.04501 -3.11122 3.08532 -0.04986 -0.01851 3.12950 0.02155 -3.14067 -3.09513 0.02584 0.00544 3.14001 3.12217 -0.02644 -2.53401 -0.40939 1.67584 0.63303 2.75765 -1.44030 -0.04687 3.11542 3.10948 -0.01141 -0.00654 -3.14110 3.12847 -0.00609 0.00002 0.00000 0.00006 -0.00008 -0.00013 0.00002 0.00002 0.00018 0.00007 0.00003 -0.00002 -0.00001 -0.00004 -0.00007 -0.00001 -0.00006 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00003 -0.00006 0.00008 -0.00002 0.00004 -0.00001 -0.00001 -0.00010 0.00000 0.00003 -0.00004 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00004 -0.00004 0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00014 -0.00002 0.00064 -0.00167 -0.00037 -0.00003 0.00013 0.00020 0.00021 0.00006 -0.00002 -0.00007 -0.00005 -0.00009 -0.00004 -0.00008 0.00000 -0.00003 -0.00001 -0.00003 -0.00005 -0.00005 0.00004 -0.00035 -0.00035 0.00039 0.00040 -0.00015 -0.00030 -0.00027 -0.00004 -0.00064 -0.00009 0.00023 -0.00016 0.00002 -0.00001 -0.00002 0.00010 -0.00012 0.00002 0.00003 0.00008 -0.00011 -0.00005 0.00003 0.00002 0.00005 0.00002 -0.00008 0.00000 -0.00001 -0.00012 0.00001 0.00004 0.00009 -0.00009 -0.00025 -0.00007 0.00040 -0.00014 0.00033 -0.00070 -0.00023 0.00110 0.00119 0.00174 -0.00012 0.00034 -0.00079 -0.00034 0.00051 0.00040 0.00005 -0.00005 -0.00033 -0.00050 0.00011 -0.00005 0.00008 0.00011 0.00012 0.00014 0.00008 0.00006 0.00005 0.00002 0.00111 0.00111 0.00114 0.00115 0.00115 0.00118 -0.00015 -0.00018 -0.00004 -0.00006 -0.00018 -0.00015 -0.00001 0.00002 0.00004 0.00004 -0.00005 -0.00029 0.00003 0.00007 0.00002 -0.00004 0.00002 0.00001 0.00000 0.00004 -0.00004 -0.00004 0.00003 -0.00003 0.00004 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00011 0.00027 -0.00030 -0.00024 0.00039 0.00000 0.00017 0.00021 0.00002 -0.00024 0.00005 -0.00003 -0.00003 -0.00001 0.00004 -0.00003 0.00003 -0.00012 0.00010 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00010 0.00006 -0.00009 -0.00008 -0.00001 -0.00025 0.00045 -0.00112 -0.00139 -0.00101 -0.00128 -0.00134 -0.00161 -0.00019 -0.00026 -0.00037 -0.00035 -0.00020 0.00007 0.00022 0.00010 0.00034 -0.00005 0.00020 -0.00008 -0.00034 0.00006 -0.00020 -0.00007 -0.00014 -0.00020 -0.00028 0.00008 0.00015 0.00022 0.00028 0.00165 0.00162 0.00170 0.00151 0.00148 0.00156 0.00005 0.00013 -0.00019 -0.00012 -0.00008 -0.00015 0.00019 0.00012 -0.00010 0.00001 0.00059 -0.00196 -0.00034 0.00004 0.00014 0.00016 0.00023 0.00007 -0.00003 -0.00003 -0.00009 -0.00014 -0.00001 -0.00010 0.00004 -0.00003 -0.00001 -0.00001 -0.00005 -0.00003 -0.00006 -0.00008 -0.00065 0.00015 0.00079 -0.00015 -0.00014 -0.00008 -0.00005 -0.00088 -0.00003 0.00020 -0.00019 0.00002 0.00004 -0.00005 0.00013 -0.00024 0.00012 0.00005 0.00007 -0.00012 -0.00005 0.00004 0.00001 0.00005 0.00003 -0.00008 0.00001 0.00009 -0.00006 -0.00008 -0.00004 0.00008 -0.00033 0.00020 -0.00118 -0.00099 -0.00114 -0.00095 -0.00203 -0.00184 0.00091 0.00093 0.00137 -0.00047 0.00013 -0.00072 -0.00012 0.00061 0.00074 0.00001 0.00014 -0.00041 -0.00084 0.00017 -0.00026 0.00002 -0.00004 -0.00008 -0.00013 0.00016 0.00021 0.00026 0.00030 0.00276 0.00273 0.00284 0.00266 0.00263 0.00274 -0.00010 -0.00005 -0.00023 -0.00018 -0.00026 -0.00030 0.00018 0.00014 3.06253 3.04586 3.88345 4.17263 2.64557 1.96738 2.39005 2.26508 2.70648 2.70680 2.69319 2.69509 2.85913 2.65120 2.07293 2.64859 2.06679 2.07057 2.07071 2.08654 2.08453 2.09410 2.09844 1.87366 1.88771 1.86377 1.88596 1.83801 2.01262 1.76259 1.98234 1.90071 2.13713 2.06373 2.08165 2.06797 2.10944 2.10551 2.09492 2.08689 2.10129 2.09072 2.07416 2.11829 2.11241 2.08222 2.08837 2.11775 2.08083 2.08458 1.94772 1.95271 1.92824 1.89293 1.86575 1.87279 3.16883 3.10968 -0.93457 -3.07893 3.07647 0.93210 1.07414 -1.07022 -0.05657 2.24074 -2.05555 -1.95214 1.22909 0.07041 -3.03155 -3.05654 0.07054 0.04502 -3.11108 3.08491 -0.05069 -0.01834 3.12924 0.02156 -3.14071 -3.09521 0.02570 0.00560 3.14022 3.12243 -0.02614 -2.53125 -0.40667 1.67868 0.63569 2.76028 -1.43756 -0.04698 3.11537 3.10925 -0.01159 -0.00680 -3.14140 3.12865 -0.00595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000034 0.009097 0.002080 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.694498e-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 1 1 1 1 4 4 5 6 8 8 9 9 9 10 10 11 11 12 13 14 14 14 2 3 4 5 8 17 6 7 10 11 12 13 14 12 15 13 16 18 19 20 21 22 1.6207 1.6118 2.0547 2.2091 1.4002 1.0411 1.2647 1.1985 1.4321 1.4323 1.4252 1.4262 1.513 1.403 1.0969 1.4016 1.0937 1.0957 1.0958 1.1042 1.1031 1.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 2 3 3 4 1 1 8 1 4 4 10 12 12 13 8 8 12 8 8 13 9 9 10 9 9 11 9 9 9 20 20 21 1 1 1 1 1 1 4 4 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 17 17 6 10 11 11 13 14 14 12 15 15 13 16 16 10 18 18 11 19 19 20 21 22 21 22 22 120.2356 107.3576 108.195 106.778 108.0123 105.3189 115.3228 100.9938 113.5824 108.9529 122.4505 118.2314 119.2809 118.4853 120.8596 120.6396 120.023 119.5836 120.3881 119.7867 118.8364 121.3759 121.0353 119.3002 119.654 121.3357 119.2208 119.4423 111.5952 111.8768 110.4838 108.4615 106.9016 107.2985 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 5 6 7 13 -1 181.5796 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2 2 3 3 5 5 2 3 4 1 1 17 17 4 4 11 11 4 4 10 10 13 13 14 14 12 12 14 14 12 12 12 13 13 13 8 8 15 15 8 8 16 1 1 1 1 1 1 1 1 1 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 4 4 4 4 4 4 5 5 5 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 12 12 12 12 13 13 13 8 17 8 17 8 17 6 6 6 10 11 10 11 12 15 12 15 13 16 13 16 10 18 10 18 11 19 11 19 20 21 22 20 21 22 9 18 9 18 9 19 9 -53.4791 -176.3532 176.3343 53.4602 61.6602 -61.2139 -3.2933 128.3316 -117.8529 -111.822 70.4146 4.0751 -173.6883 -175.1618 3.9992 2.579 -178.26 176.7759 -2.8565 -1.0603 179.3072 1.2346 -179.9472 -177.3379 1.4804 0.3115 179.9094 178.8872 -1.5149 -145.1881 -23.4566 96.0188 36.2702 158.0018 -82.5229 -2.6856 178.5003 178.1602 -0.6539 -0.3749 -179.972 179.2479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1654999999999 AuxInfo=1/0/N:14,12,13,10,11,9,8,7,4,6,5,2,3,1/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,10.2,11.2,12.1,13.1/rA:22SO1O1NN2N2N1C3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s4;;s8;s8;s9s10;s9s11;s9;s10;s11;s4;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.435279 0.000000 1.428405 2.508052 0.000000 1.696788 2.592924 2.505867 0.000000 1.742934 2.531634 2.568699 2.671518 0.000000 2.716291 2.973977 3.584947 3.745887 1.234275 0.000000 3.797978 3.815279 4.647407 4.822211 2.360139 1.132442 0.000000 2.757820 3.169598 3.863086 1.434118 3.280236 4.076722 4.988828 0.000000 5.384475 5.364651 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74093 1.22754 0.97498 1.00693 1.17675 0.30856 1.79897 1.79779 1.80087 0.20838 0.20909 0.20733 0.73632 0.71855 0.76048 0.39502 0.44196 0.25402 1.13254 0.85900 0.96246 1.01068 1.22410 1.21362 0.97696 0.43975 0.42805 0.26734 1.13256 0.85896 0.96691 1.01067 1.10182 1.15498 1.15214 0.34874 0.38498 0.38176 1.15919 0.83102 0.80815 0.87327 0.92248 1.21187 0.97022 0.17735 0.50930 0.28430 1.15964 0.83046 0.85864 0.85743 1.09731 0.90997 0.94796 0.34340 0.11462 0.21940 1.15942 0.83077 0.90291 0.39972 1.01757 1.02968 1.01394 0.26276 0.09958 0.16001 1.16043 0.82961 0.95408 0.82266 0.92485 0.88042 0.89276 0.20873 0.16721 0.15195 1.17438 0.81410 0.76407 0.30394 0.80190 0.83223 0.94385 -0.03225 0.05200 -0.18232 1.17438 0.81405 0.76051 0.35700 0.88225 0.79736 0.91441 -0.07376 0.12266 -0.22843 1.17433 0.81408 0.75087 0.52992 0.90209 0.81055 0.92693 0.14190 0.20541 0.15851 1.17432 0.81406 0.75091 0.54324 0.90571 0.82185 0.91470 0.12386 0.22622 0.07689 1.17437 0.81405 0.75388 0.53274 0.89485 0.80687 0.92563 0.15517 0.22237 0.10086 1.17437 0.81402 0.75272 0.54836 0.88893 0.80048 0.93655 0.10204 0.19078 0.18485 1.17416 0.81432 0.72455 0.72265 0.89180 0.92497 0.93493 0.16240 0.22147 0.24420 0.51814 0.24957 0.50749 0.19424 0.47669 0.16141 0.51826 0.23943 0.51783 0.23925 0.51190 0.25811 0.51257 0.26016 0.50914 0.25030 -4.2858 -1.5348 -1.6855 4.8543 -90.6611 -96.7907 -83.6495 0.0469 -0.8400 1.0620 -0.2940 -6.4236 6.7176 0.0469 -0.8400 1.0620 -72.4102 -44.0071 -22.8131 -23.7140 -41.9552 11.3735 -26.4876 -7.6432 -6.9149 5.6529 -3219.9420 -782.9823 -568.2442 -211.1422 -20.3320 -229.5624 115.6582 -70.1960 104.5835 -736.0712 -661.3253 -254.0657 88.2846 -32.6685 -60.7082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1654999999999 AuxInfo=1/0/N:14,12,13,10,11,9,8,4,2,3,1;5,7,6/E:(2,3)(4,5)(9,10);(1,2)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.3;1.1,2.1,3.2/rA:22S3O1O1NN1N2N1C3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;s1;;s5;s6;s4;;s8;s8;s9s10;s9s11;s9;s10;s11;s4;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.620674 0.000000 1.611790 2.802716 0.000000 2.054718 2.972436 2.954948 0.000000 2.209096 3.121306 3.111269 3.391215 0.000000 2.879990 3.145697 3.972139 4.192304 1.264685 0.000000 3.832406 3.646832 4.971187 5.150900 2.462688 1.198549 0.000000 2.939953 3.392016 4.196260 1.400156 3.749765 4.272780 5.042793 0.000000 5.492212 5.409970 6.940925 4.253277 5.704920 5.748694 6.060642 2.854991 0.000000 3.983124 4.615454 5.180772 2.482561 4.112949 4.652465 5.405806 1.432086 2.462008 0.000000 3.494541 3.250849 4.875365 2.430919 4.513919 4.702525 5.202268 1.432339 2.465312 2.471629 0.000000 5.146987 5.484194 6.472891 3.749321 5.115443 5.396441 5.918173 2.455607 1.425190 1.403028 2.835385 0.000000 4.768697 4.391318 6.224001 3.713136 5.419078 5.412855 5.704586 2.451694 1.426197 2.829332 1.401628 2.450313 0.000000 6.933454 6.719311 8.419946 5.766183 6.983184 6.873833 7.001958 4.367828 1.513031 3.847746 3.847987 2.555890 2.553971 0.000000 4.170202 5.124300 5.139166 2.735415 4.029040 4.773779 5.658140 2.192095 3.456470 1.096950 3.464769 2.174593 3.926133 4.728381 0.000000 3.302178 2.703346 4.572566 2.637146 4.728801 4.866923 5.321809 2.181473 3.462592 3.456645 1.093679 3.928871 2.181039 4.733715 4.360247 0.000000 2.474179 3.752645 2.989690 1.041070 3.396285 4.417778 5.496032 2.051972 4.783452 2.598674 3.334283 3.988336 4.496742 6.277048 2.410990 3.663086 0.000000 6.030079 6.477244 7.298716 4.641267 5.724690 6.015942 6.516115 3.448077 2.181788 2.165705 3.931083 1.095712 3.443567 2.759095 2.500071 5.024570 4.701294 0.000000 5.451651 4.776469 6.905341 4.590449 6.201966 6.043260 6.169902 3.443900 2.181883 3.925076 2.162222 3.442925 1.095780 2.754137 5.021836 2.509770 5.456138 4.348541 0.000000 7.447332 7.071297 8.915729 6.249858 7.744652 7.612258 7.703147 4.888536 2.176732 4.596077 4.117534 3.411467 2.744274 1.104156 5.545936 4.841200 6.858133 3.721330 2.558789 0.000000 7.588934 7.556375 9.017238 6.271539 7.510618 7.497022 7.692307 4.893569 2.179432 4.093608 4.625678 2.701188 3.451131 1.103109 4.796489 5.588615 6.634693 2.474590 3.781522 1.790926 0.000000 7.124868 6.801953 8.679814 6.238057 6.933513 6.638847 6.591676 4.855497 2.165825 4.360401 4.298268 3.125288 3.025971 1.108169 5.209381 5.126427 6.769529 3.268433 3.096539 1.777263 1.780975 0.000000 0.9487508 0.3496573 0.3077430 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= 161 162 162 162 162 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5460 NPrTT= 27812 LenC2= 4922 LenP2D= 16220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.82D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1037.25458035643 -1036.95249284241 0.302087514021 -1037.36849793671 -0.416005094301 -1036.79045916943 0.578038767279 -1037.78853525028 -0.998076080856 -1037.81590419488 -0.027368944597 -1037.83719742449 -0.021293229614 -1037.84647591425 -0.009278489756 -1037.84697832045 -0.000502406202 -1037.84701163878 -0.000033318332 -1037.84701288592 -0.000001247136 -1037.84702165448 -0.000008768559 -1037.84702143033 0.000000224147 -1037.84702182237 -0.000000392036 -1037.84702182402 -0.000000001651 -1037.84702196126 -0.000000137237 -1037.84702197042 -0.000000009160 -1037.84702197059 -0.000000000178 -1037.84702197060 -0.000000000008 -1037.84702197063 -0.000000000024 -1037.84702197 20 1.035742524970e+03 -4.427760337002e+03 1.359408119664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68616764e+00 -6.03831392e-01 -6.63112590e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.077105270 -0.091919228 -0.050031552 -0.037369384 0.062696428 0.182120636 0.137392852 0.088456649 -0.113722552 -0.041056100 -0.003069956 -0.022660444 0.005809359 -0.041192195 -0.036520526 -0.021395781 0.061738464 -0.055444557 0.028437270 -0.077666561 0.084455682 0.010913311 0.005713833 -0.001699908 -0.006509114 -0.001545133 0.002206254 0.005721461 0.000824810 -0.003740204 0.005703587 0.006108112 0.010123732 -0.003175377 -0.000568595 -0.003476222 -0.001166987 -0.001297429 0.003074065 -0.010823358 -0.004470849 0.003423556 0.002995274 -0.000378668 -0.005697469 -0.000866223 -0.000303643 -0.002662835 0.009743710 0.001612833 0.007614584 -0.002934504 -0.001691958 -0.002392532 -0.001626708 0.000364017 0.003340620 -0.000362053 0.001793722 0.003630817 -0.001843321 -0.000676478 -0.003744227 -0.000482643 -0.004528176 0.001803082 0.182120636 0.043085402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1037.94409073027 -1037.94424876075 -0.000158030473 -1037.94410774330 0.000141017442 -1037.94424822323 -0.000140479930 -1037.94425592429 -0.000007701060 -1037.94425703895 -0.000001114656 -1037.94438461688 -0.000127577926 -1037.94438471545 -0.000000098571 -1037.94438445864 0.000000256803 -1037.94438472665 -0.000000268010 -1037.94438477416 -0.000000047503 -1037.94438477512 -0.000000000965 -1037.94438477575 -0.000000000630 -1037.94438477584 -0.000000000088 -1037.94438477585 -0.000000000007 -1037.94438477583 0.000000000014 -1037.94438477584 -0.000000000004 -1037.94438478 17 1.033915479475e+03 -4.319270723279e+03 1.307286955109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 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 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 -88.293796 -18.802109 -18.801872 -14.156920 -14.082958 -14.073153 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105.854688 495.152740 1.033915479475D+03 PT2207.100S Tue Nov 7 06:32:30 2017 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 S O O N N N N C C C C C C C H H H H H H H H 1.235506 -0.514479 -0.493517 -0.747135 -0.338834 0.123643 0.007305 0.528095 0.479576 -0.414587 -0.351748 -0.380789 -0.393101 -0.815443 0.232286 0.298263 0.361901 0.242310 0.242923 0.229995 0.227272 0.240557 0.00000 -14.07315 -14.07165 -9.98674 -9.96300 -9.95301 -9.94561 -9.94516 -9.94187 -9.92320 -7.88571 -5.90634 -5.90338 -5.90217 -1.04236 -0.99393 -0.91126 -0.89195 -0.88128 -0.80713 -0.72440 -0.71769 -0.65067 -0.62413 -0.59311 -0.56222 -0.50987 -0.49087 -0.46563 -0.45553 -0.44661 -0.44450 -0.43688 -0.42151 -0.41351 -0.41266 -0.40616 -0.39526 -0.37501 -0.36362 -0.35433 -0.34957 -0.33775 -0.29934 -0.28525 -0.27488 -0.27033 -0.26467 -0.26085 -0.23413 -0.22853 -0.18763 -0.11982 -0.07606 -0.05995 -0.05507 -0.03957 -0.03117 0.00475 0.03881 0.05810 0.07032 0.07872 0.10802 0.12222 0.12460 0.12778 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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 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 -88.29380 -18.80211 -18.80187 -14.15692 -14.08296 -14.07315 -14.07165 -9.98674 -9.96300 -9.95301 -9.94561 -9.94516 -9.94187 -9.92320 -7.88571 -5.90634 -5.90338 -5.90217 -1.04236 -0.99393 -0.91126 -0.89195 -0.88128 -0.80713 -0.72440 -0.71769 -0.65067 -0.62413 -0.59311 -0.56222 -0.50987 -0.49087 -0.46563 -0.45553 -0.44661 -0.44450 -0.43688 -0.42151 -0.41351 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-0.00060 0.00165 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74126 1.22703 0.98126 1.00291 1.20205 0.59213 1.79490 1.79627 1.79514 0.21025 0.21061 0.20905 0.66112 0.67088 0.67865 0.42915 0.52734 0.28004 1.13290 0.85885 0.98652 1.01642 1.20014 1.18553 0.85990 0.48418 0.48347 0.29336 1.13291 0.85882 0.98929 1.01582 1.02048 1.06220 1.15959 0.38220 0.40651 0.45738 1.15989 0.83026 0.87640 0.91825 0.85424 1.06777 0.95612 0.20307 0.42816 0.19696 1.16057 0.82961 0.94711 0.90826 1.03388 0.77753 0.84067 0.35542 0.15944 0.20578 1.15959 0.83075 0.91334 0.46047 0.99440 1.00222 1.00272 0.31840 0.18287 0.09700 1.16061 0.82955 0.96731 0.84634 0.96380 0.81682 0.84763 0.26600 0.18258 0.15460 1.17440 0.81409 0.76677 0.35499 0.81033 0.84399 0.91884 0.03791 -0.00353 -0.04358 1.17449 0.81402 0.76657 0.39827 0.84840 0.80683 0.88953 -0.02503 0.02851 -0.15137 1.17442 0.81403 0.75711 0.54521 0.87874 0.80946 0.91211 0.12821 0.13636 0.17719 1.17443 0.81401 0.76249 0.54192 0.86313 0.83881 0.89373 0.10600 0.20011 0.08435 1.17440 0.81406 0.75503 0.54451 0.87225 0.84051 0.89861 0.14122 0.21594 0.09838 1.17439 0.81406 0.75396 0.55509 0.86893 0.82706 0.91667 0.12533 0.12985 0.18174 1.17418 0.81434 0.72390 0.73521 0.88627 0.91787 0.93455 0.16336 0.20996 0.23515 0.51196 0.24714 0.50768 0.20786 0.49267 0.21063 0.51399 0.24090 0.51358 0.23970 0.50753 0.25538 0.50927 0.25756 0.50303 0.24518 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 S O O N N N N C C C C C C C H H H H H H H H 0.989964 -0.501277 -0.485203 -0.491107 -0.218258 0.038251 -0.035247 0.325793 0.449778 -0.332841 -0.278983 -0.354911 -0.347082 -0.794797 0.240894 0.284458 0.296695 0.245105 0.246720 0.237092 0.233164 0.251794 0.00000 -3.11177996e+00 -6.89805838e-01 -8.01009308e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9094 -1.7533 -2.0360 8.3533 -90.3176 -96.6708 -86.0431 0.9099 -3.9186 3.4604 0.6929 -5.6603 4.9674 0.9099 -3.9186 3.4604 -110.5440 -42.8437 -18.1341 -34.9393 -51.2532 19.8808 -31.9978 -4.4136 -2.5605 2.2505 -3242.8714 -1030.0850 -549.6419 -178.5714 8.0359 -193.3518 121.4604 -18.5579 85.2344 -767.2117 -658.8453 -276.2413 73.2002 -9.1014 -43.9327 0 -1037.9443848 5.991E-9 5.868E-5 0.5151472,-4.2082808,3.6931336,0.6764864,-2.9133583,2.5727043 C01 [X(C7H8N4O2S1)] -3.11178 -0.6898058 -0.8010093 @ 0.000102715 -0.000114050 -0.000005269 0.000022498 -0.000005035 0.000025246 -0.000030172 0.000032864 0.000005899 -0.000174891 -0.000060276 0.000018212 -0.000044084 0.000048593 -0.000016229 0.000005638 0.000119850 -0.000118357 -0.000006858 -0.000104185 0.000143746 0.000216714 0.000098954 -0.000035898 0.000002481 -0.000018746 0.000003579 -0.000135876 -0.000076911 -0.000018653 -0.000091221 -0.000022072 0.000011653 0.000020314 0.000034770 -0.000024058 0.000033394 0.000004346 0.000001266 0.000031351 0.000021226 -0.000026575 0.000018984 0.000013182 0.000016837 0.000006337 -0.000008843 0.000026100 0.000009271 0.000021659 -0.000013767 0.000005478 0.000012286 0.000004592 0.000013459 -0.000007535 -0.000001976 -0.000009296 -0.000006506 -0.000017308 0.000003670 -0.000001666 0.000016249 0.000000092 0.000018095 0.000004714 204.1654999999999 AuxInfo=1/0/N:14,12,13,10,11,9,8,4,2,3,1;5,7,6/E:(2,3)(4,5)(9,10);(1,2)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.3;1.1,2.1,3.2/rA:22S3O1O1NN1N2N1C3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;s1;;s5;s6;s4;;s8;s8;s9s10;s9s11;s9;s10;s11;s4;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000202878 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H8N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1654999999999 0 1 AuxInfo=1/0/N:14,12,13,10,11,9,8,4,2,3,1;5,7,6/E:(2,3)(4,5)(9,10);(1,2)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.3;1.1,2.1,3.2/rA:22S3O1O1NN1N2N1C3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;s1;;s5;s6;s4;;s8;s8;s9s10;s9s11;s9;s10;s11;s4;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18993.inp" -scrdir="/scratch/" chk=000202878-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 000202878 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000311 0.000071 0.094285 0.035661 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.105807e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 940.1238527615 164 380 164 55 55 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 22 22 22 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 0 204.1654999999999 AuxInfo=1/0/N:14,12,13,10,11,9,8,4,2,3,1;5,7,6/E:(2,3)(4,5)(9,10);(1,2)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.3;1.1,2.1,3.2/rA:22S3O1O1NN1N2N1C3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;s1;;s5;s6;s4;;s8;s8;s9s10;s9s11;s9;s10;s11;s4;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.620675 0.000000 1.611790 2.802717 0.000000 2.054718 2.972436 2.954948 0.000000 2.209096 3.121306 3.111270 3.391214 0.000000 2.879990 3.145698 3.972139 4.192304 1.264685 0.000000 3.832406 3.646832 4.971188 5.150900 2.462688 1.198550 0.000000 2.939954 3.392016 4.196260 1.400156 3.749765 4.272780 5.042793 0.000000 5.492212 5.409970 6.940925 4.253276 5.704919 5.748694 6.060641 2.854991 0.000000 3.983124 4.615454 5.180772 2.482561 4.112949 4.652465 5.405806 1.432086 2.462008 0.000000 3.494541 3.250849 4.875365 2.430920 4.513918 4.702524 5.202267 1.432340 2.465311 2.471630 0.000000 5.146988 5.484194 6.472891 3.749321 5.115442 5.396441 5.918173 2.455607 1.425190 1.403028 2.835386 0.000000 4.768697 4.391318 6.224001 3.713136 5.419077 5.412854 5.704586 2.451694 1.426197 2.829333 1.401627 2.450313 0.000000 6.933455 6.719311 8.419946 5.766183 6.983183 6.873833 7.001957 4.367827 1.513031 3.847746 3.847987 2.555890 2.553972 0.000000 4.170203 5.124300 5.139165 2.735415 4.029040 4.773778 5.658139 2.192094 3.456470 1.096949 3.464769 2.174593 3.926133 4.728381 0.000000 3.302178 2.703345 4.572566 2.637146 4.728801 4.866923 5.321809 2.181473 3.462591 3.456645 1.093678 3.928871 2.181039 4.733716 4.360247 0.000000 2.474179 3.752646 2.989689 1.041070 3.396285 4.417778 5.496033 2.051971 4.783452 2.598673 3.334283 3.988336 4.496742 6.277048 2.410990 3.663086 0.000000 6.030080 6.477244 7.298717 4.641267 5.724691 6.015942 6.516116 3.448077 2.181788 2.165706 3.931083 1.095712 3.443567 2.759095 2.500071 5.024570 4.701294 0.000000 5.451652 4.776469 6.905341 4.590449 6.201966 6.043260 6.169902 3.443901 2.181883 3.925077 2.162222 3.442925 1.095780 2.754137 5.021836 2.509770 5.456138 4.348541 0.000000 7.447333 7.071297 8.915729 6.249859 7.744652 7.612258 7.703147 4.888537 2.176732 4.596078 4.117534 3.411466 2.744275 1.104157 5.545936 4.841201 6.858133 3.721330 2.558789 0.000000 7.588934 7.556375 9.017239 6.271540 7.510618 7.497021 7.692307 4.893569 2.179433 4.093609 4.625678 2.701188 3.451131 1.103109 4.796489 5.588616 6.634694 2.474590 3.781522 1.790926 0.000000 7.124868 6.801953 8.679814 6.238058 6.933512 6.638847 6.591675 4.855497 2.165825 4.360402 4.298268 3.125288 3.025972 1.108169 5.209381 5.126427 6.769530 3.268434 3.096539 1.777264 1.780975 0.000000 C7H8N4O2S 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 0 204.1654999999999 AuxInfo=1/0/N:14,12,13,10,11,9,8,4,2,3,1;5,7,6/E:(2,3)(4,5)(9,10);(1,2)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.3;1.1,2.1,3.2/rA:22S3O1O1NN1N2N1C3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;s1;;s5;s6;s4;;s8;s8;s9s10;s9s11;s9;s10;s11;s4;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9487506 0.3496573 0.3077430 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= 5460 NPrTT= 27812 LenC2= 4922 LenP2D= 16220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.82D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1037.29651058441 -1037.37092398787 -0.074413403460 -1035.70290970964 1.668014278228 -1037.21761362911 -1.514703919463 -1037.64368020315 -0.426066574047 -1037.73209974308 -0.088419539929 -1037.25496991608 0.477129826998 -1037.92038519380 -0.665415277714 -1037.92443144145 -0.004046247654 -1037.93691316375 -0.012481722301 -1037.94325020338 -0.006337039629 -1037.94416085242 -0.000910649037 -1037.94430340578 -0.000142553366 -1037.94444785898 -0.000144453199 -1037.94446499456 -0.000017135579 -1037.94446793313 -0.000002938571 -1037.94439573577 0.000072197362 -1037.94439586386 -0.000000128089 -1037.94439574329 0.000000120573 -1037.94439589197 -0.000000148685 -1037.94439609034 -0.000000198366 -1037.94439609471 -0.000000004366 -1037.94439609904 -0.000000004336 -1037.94439609914 -0.000000000098 -1037.94439609917 -0.000000000029 -1037.94439609919 -0.000000000019 -1037.94439609920 -0.000000000015 -1037.94439610 27 1.033915432244e+03 -4.319270603296e+03 1.307286922192e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 939524096 MDV= 847885364 LenX= 847885364 LenY= 847858027 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= 13530 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789941. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.69D-15 1.45D-09 XBig12= 3.96D+03 4.92D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.69D-15 1.45D-09 XBig12= 1.32D+03 6.41D+00. 66 vectors produced by pass 2 Test12= 8.69D-15 1.45D-09 XBig12= 1.40D+01 4.12D-01. 66 vectors produced by pass 3 Test12= 8.69D-15 1.45D-09 XBig12= 1.45D-02 3.35D-02. 55 vectors produced by pass 4 Test12= 8.69D-15 1.45D-09 XBig12= 6.29D-06 2.15D-04. 14 vectors produced by pass 5 Test12= 8.69D-15 1.45D-09 XBig12= 8.27D-10 2.49D-06. 3 vectors produced by pass 6 Test12= 8.69D-15 1.45D-09 XBig12= 1.28D-13 4.49D-08. 1 vectors produced by pass 7 Test12= 8.69D-15 1.45D-09 XBig12= 1.91D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 337 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.215 -6.941 159.308 1.195 6.661 122.792 928.018 -111.974 647.117 6.348 43.471 348.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT916.200S Tue Nov 7 06:36:34 2017 -88.29381 -18.80212 -18.80187 -14.15692 -14.08296 -14.07315 -14.07166 -9.98673 -9.96299 -9.95300 -9.94560 -9.94515 -9.94186 -9.92320 -7.88572 -5.90635 -5.90339 -5.90218 -1.04236 -0.99393 -0.91126 -0.89195 -0.88127 -0.80713 -0.72439 -0.71768 -0.65066 -0.62413 -0.59311 -0.56222 -0.50987 -0.49087 -0.46564 -0.45553 -0.44661 -0.44451 -0.43688 -0.42150 -0.41351 -0.41266 -0.40615 -0.39526 -0.37501 -0.36361 -0.35432 -0.34956 -0.33774 -0.29933 -0.28525 -0.27488 -0.27033 -0.26467 -0.26086 -0.23414 -0.22853 -0.18763 -0.11982 -0.07606 -0.05995 -0.05508 -0.03958 -0.03117 0.00475 0.03881 0.05811 0.07033 0.07872 0.10802 0.12221 0.12461 0.12778 0.13357 0.14586 0.14988 0.17409 0.18240 0.20271 0.21819 0.23904 0.24590 0.26667 0.27942 0.29489 0.30328 0.31507 0.31871 0.32908 0.33147 0.33591 0.34718 0.36270 0.36521 0.37228 0.38071 0.38274 0.38811 0.39409 0.41039 0.41434 0.44508 0.44842 0.46207 0.46823 0.48551 0.50863 0.52393 0.53298 0.55029 0.55717 0.57231 0.58582 0.59948 0.60698 0.62627 0.63954 0.66079 0.67435 0.70513 0.71551 0.72530 0.74521 0.75730 0.76094 0.79486 0.82372 0.84773 0.86491 0.88298 0.90428 0.92909 0.94585 0.97138 1.00638 1.04733 1.05566 1.06367 1.13951 1.14577 1.21213 1.24005 1.29754 1.31956 1.38713 1.41065 1.43004 1.53811 5.06086 5.06597 5.07749 7.20684 22.25031 22.49594 22.53133 22.57157 22.61500 22.65942 22.73354 31.02024 31.44743 31.46910 31.49177 41.37509 41.40139 191.41195 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 S O O N N N N C C C C C C C H H H H H H H H 0.989921 -0.501259 -0.485188 -0.491111 -0.218288 0.038232 -0.035217 0.325882 0.449788 -0.332836 -0.279048 -0.354881 -0.347139 -0.794815 0.240889 0.284470 0.296702 0.245119 0.246726 0.237089 0.233171 0.251796 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 S O O N N N N C C C C C C C 0.989921 -0.501259 -0.485188 -0.194410 -0.218288 0.038232 -0.035217 0.325882 0.449788 -0.091948 0.005422 -0.109762 -0.100413 -0.072758 0.00000 3.16586047e+00 -1.84555028e-01 -8.61854935e-01 2.75214929e+02 -6.94149351e+00 1.59307733e+02 1.19530453e+00 6.66086532e+00 1.22792121e+02 -9.8368 -6.7336 -0.0024 -0.0019 0.0019 5.9233 18.4717 19.6806 25.6049 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1281 19.4661 25.5512 46.5950 63.1039 86.2791 91.5474 143.8706 152.8882 169.5622 204.5870 237.5608 313.0506 345.3258 378.0299 393.5013 406.4938 429.6260 468.6633 504.4051 530.7312 560.8709 628.6602 712.7138 740.2980 814.9912 825.6559 832.6875 838.6107 872.1199 956.2192 961.8566 980.0534 988.2641 1000.9006 1040.6218 1122.6889 1170.0504 1185.9436 1206.8824 1229.1972 1265.0269 1319.2871 1384.7221 1396.4190 1430.9350 1463.5964 1469.8854 1487.2661 1546.9046 1605.0528 1868.1533 2976.3073 3058.4025 3095.2907 3128.4744 3141.6415 3151.7912 3180.8442 3344.0710 1.5473 2.3237 4.6608 9.4548 6.1028 9.3356 7.0470 10.2846 9.8163 7.8247 6.5287 12.1742 2.8762 4.9442 13.0894 3.5190 5.6200 3.3152 4.7933 13.7540 3.0251 13.8688 6.4585 2.8418 4.2976 1.5161 2.2311 3.1233 2.4183 1.7133 2.6424 2.1284 1.3940 1.4210 2.8345 1.6059 1.3282 11.6964 1.2034 1.2314 2.7134 3.9322 1.3164 3.1647 1.2354 3.4618 1.1381 1.0756 2.4596 5.0450 5.9260 14.0037 1.0403 1.0925 1.1002 1.0879 1.0906 1.0972 1.0961 1.0755 0.0003 0.0005 0.0018 0.0121 0.0143 0.0409 0.0348 0.1254 0.1352 0.1325 0.1610 0.4048 0.1661 0.3474 1.1021 0.3210 0.5471 0.3605 0.6203 2.0618 0.5020 2.5705 1.5039 0.8505 1.3877 0.5933 0.8961 1.2759 1.0020 0.7678 1.4235 1.1602 0.7889 0.8177 1.6730 1.0246 0.9863 9.4343 0.9972 1.0568 2.4155 3.7075 1.3500 3.5753 1.4193 4.1763 1.4364 1.3692 3.2054 7.1127 8.9948 28.7951 5.4297 6.0209 6.2103 6.2734 6.3418 6.4218 6.5341 7.0862 0.6934 0.3833 0.4034 0.4906 0.8172 1.2692 7.4232 22.7023 0.0774 23.3342 0.8360 8.5890 2.3488 19.3408 23.7904 11.1307 53.4867 27.9100 31.3198 0.4602 1.7287 0.4918 2.1696 0.8471 7.7140 8.0527 73.4732 21.7614 28.8220 118.5457 21.8189 28.7935 2.4376 0.1559 1.0866 17.6338 13.8630 60.7482 50.0923 1.4134 4.8420 72.9126 5.1687 1.9146 24.7228 7.7942 18.1756 11.7160 9.3718 0.1229 196.9156 320.5984 7.4767 22.5811 14.2442 4.9489 13.3861 16.1257 2.3864 24.7364 16 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.01 0.01 0.00 0.03 0.02 0.00 0.02 0.00 0.02 0.01 0.02 -0.02 -0.04 0.01 0.00 -0.09 0.02 0.00 -0.13 0.02 0.00 0.01 0.01 -0.01 0.03 -0.04 0.01 0.02 0.01 0.00 0.01 -0.01 -0.01 0.03 -0.01 0.01 0.02 -0.04 0.00 0.04 -0.05 0.01 0.03 0.03 -0.01 0.01 -0.02 -0.01 0.01 0.04 -0.02 0.04 -0.01 0.01 0.02 -0.06 0.01 -0.19 0.32 0.34 0.23 -0.53 0.19 0.09 0.07 -0.55 -0.02 -0.02 -0.01 -0.07 -0.05 0.01 -0.02 0.01 -0.08 -0.01 -0.03 0.04 0.07 0.00 0.02 0.12 -0.02 0.04 0.17 -0.04 0.06 -0.02 -0.01 0.02 -0.04 0.04 -0.02 -0.02 -0.05 0.00 -0.03 0.05 0.01 -0.03 -0.02 -0.01 -0.04 0.08 -0.01 -0.05 0.09 -0.05 -0.01 -0.10 0.01 -0.03 0.08 0.02 0.00 -0.07 0.04 -0.03 -0.05 -0.02 -0.04 0.13 -0.01 -0.24 0.46 0.25 0.12 -0.34 0.11 -0.05 0.19 -0.58 0.00 0.01 -0.03 -0.11 -0.02 0.00 0.04 -0.01 -0.15 0.01 0.02 0.08 0.04 0.06 0.03 -0.08 0.03 0.09 -0.20 0.00 0.15 0.02 0.02 0.04 0.06 -0.03 -0.05 0.07 -0.17 0.00 -0.02 0.18 0.03 0.09 -0.19 -0.04 0.00 0.16 -0.01 0.08 -0.07 -0.09 0.10 -0.29 0.01 -0.05 0.33 0.06 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