Gaussian 09 GINC-KIMIK2072 CBGUSER 000075026 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 130.0804 0 1 AuxInfo=1/0/N:9,7,5,4,6,8,10,3,2,1/CRV:7.3,9.1/rA:25OO1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18629.inp" -scrdir="/scratch/" chk=000075026.chk nprocshared=4 mem=3GB #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 000075026 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 1 1 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 8 10 10 10 24 25 5 6 11 12 7 13 14 8 15 16 9 17 18 19 20 21 22 23 1.4209 1.3692 1.2264 1.373 1.0144 1.0144 1.5313 1.528 1.0972 1.0971 1.5293 1.097 1.0972 1.523 1.097 1.097 1.5212 1.096 1.096 1.0964 1.0963 1.0944 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 8 10 10 24 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 9 9 17 1 1 1 6 6 19 7 7 7 21 21 22 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 24 25 25 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 6 19 20 19 20 20 21 22 23 22 23 23 2 3 3 116.1291 121.3793 121.3952 117.2255 113.4295 108.9235 109.0278 109.2829 109.2032 106.758 113.4204 109.1515 108.8357 109.1879 109.3009 106.727 111.5148 110.1584 110.2081 109.5212 109.3762 105.9036 111.3571 109.7866 109.7801 109.1259 109.4293 107.2688 108.8581 109.4015 109.4587 109.9876 110.0067 109.1136 110.2374 110.9909 111.0252 108.0985 108.063 108.3199 124.8892 110.8116 124.2992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 10 10 10 8 8 24 24 25 25 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 10 10 10 10 10 10 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 19 20 2 3 1 2 1 2 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 1 19 20 1 19 20 1 19 20 21 22 23 21 22 23 21 22 23 -179.9981 59.7871 -59.7256 0.0039 -179.997 0.0026 -179.9983 -179.995 0.0041 -178.9917 -57.0138 59.1144 59.0679 -178.9542 -62.826 -57.0778 64.9001 -178.9717 -178.6597 59.5147 -56.9839 -56.9196 -178.7453 64.7562 59.5243 -62.3014 -178.7999 -177.0325 -56.0647 61.6223 61.0099 -178.0224 -60.3353 -55.3982 65.5695 -176.7435 -179.3556 -59.5037 60.7109 -57.1622 62.6898 -177.0956 58.4879 178.3398 -61.4456 -179.8644 -60.1237 60.4172 58.7819 178.5226 -60.9365 -58.3148 61.4259 -178.0333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 131 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20355 LenC2= 3677 LenP2D= 12479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.29D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00340 0.00371 0.00390 0.00457 0.00483 0.01414 0.02048 0.02049 0.02066 0.02099 0.03475 0.03519 0.03549 0.03679 0.04796 0.04832 0.04843 0.04868 0.05029 0.05410 0.05539 0.05608 0.08251 0.08375 0.08430 0.08433 0.10970 0.12096 0.12227 0.12262 0.12272 0.13589 0.14994 0.15954 0.16003 0.16019 0.16144 0.20082 0.21802 0.21934 0.21960 0.22710 0.22841 0.24990 0.26561 0.29270 0.29564 0.29681 0.30093 0.30519 0.33844 0.33995 0.33999 0.34007 0.34014 0.34019 0.34083 0.34090 0.34127 0.34227 0.34275 0.34285 0.34989 0.38124 0.45298 0.45560 0.49540 0.52088 0.85316 RFO step: Lambda=-9.20066211D-07. 1 2 3 0.00184452 0.00000202 0.00000000 0.00000166 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.81132 2.65996 2.37543 2.60667 1.92146 1.91921 2.92039 2.92327 2.09751 2.09752 2.92116 2.09766 2.09766 2.88948 2.09222 2.09226 2.91768 2.09613 2.09618 2.09037 2.09038 2.08902 2.09095 2.09093 2.00723 2.10260 2.06883 2.11175 1.96798 1.90576 1.90566 1.91260 1.91292 1.85550 1.97492 1.90840 1.90860 1.90668 1.90671 1.85466 1.94980 1.91722 1.91694 1.90541 1.90563 1.86692 1.97069 1.90523 1.90520 1.91232 1.91249 1.85426 1.86813 1.89881 1.89857 1.95592 1.95599 1.88512 1.94628 1.93681 1.93703 1.88152 1.88152 1.87793 2.17538 1.90826 2.19955 3.14061 1.02376 -1.02578 -0.00187 3.13989 -0.00056 3.14120 3.14113 -0.00029 -3.14152 -1.01206 1.01201 1.01122 3.14068 -1.11843 -1.01074 1.11872 -3.14039 -3.14150 1.02453 -1.02427 -1.01492 -3.13208 1.10232 1.01500 -1.10216 3.13224 3.14122 -1.01043 1.00950 1.01080 -3.14085 -1.12093 -1.01126 1.12028 3.14020 3.13968 -1.06316 1.05958 -1.01953 1.06082 -3.09963 1.01590 3.09625 -1.06420 -3.13877 -1.04086 1.04636 1.01688 3.11479 -1.08118 -1.01114 1.08677 -3.10920 0.00027 -0.00015 -0.00057 0.00019 0.00001 0.00003 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00003 -0.00004 -0.00003 0.00002 -0.00001 -0.00001 0.00011 0.00006 0.00015 -0.00022 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00002 -0.00001 -0.00003 -0.00004 0.00006 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00081 -0.00010 -0.00047 -0.00007 0.00011 -0.00010 -0.00016 -0.00023 -0.00015 -0.00014 -0.00012 -0.00015 -0.00014 -0.00021 -0.00007 -0.00006 -0.00009 -0.00016 -0.00017 -0.00024 -0.00024 -0.00011 -0.00015 -0.00016 -0.00028 0.00026 0.00040 -0.00066 -0.00011 0.00002 0.00008 -0.00005 -0.00006 0.00014 0.00011 -0.00004 -0.00013 -0.00001 0.00002 0.00004 -0.00001 -0.00010 -0.00009 0.00027 0.00019 -0.00027 -0.00016 0.00005 0.00007 -0.00002 0.00000 0.00008 -0.00043 -0.00043 -0.00041 0.00027 0.00021 0.00073 -0.00006 0.00013 0.00008 -0.00007 -0.00011 0.00002 0.00040 -0.00059 0.00018 -0.00008 0.00010 -0.00031 0.00008 0.00015 0.00002 0.00009 -0.00006 0.00001 -0.00092 -0.00088 -0.00093 -0.00079 -0.00075 -0.00080 -0.00101 -0.00097 -0.00101 -0.00074 -0.00101 -0.00056 -0.00083 -0.00109 -0.00065 -0.00073 -0.00099 -0.00054 -0.00049 -0.00059 -0.00042 -0.00050 -0.00061 -0.00044 -0.00056 -0.00067 -0.00050 -0.00046 -0.00111 0.00019 -0.00042 -0.00106 0.00024 -0.00048 -0.00113 0.00017 -0.00046 -0.00050 -0.00034 -0.00040 -0.00044 -0.00027 -0.00049 -0.00053 -0.00036 0.00040 -0.00017 -0.00042 0.00048 -0.00010 0.00018 0.00016 0.00031 0.00007 0.00007 0.00007 0.00008 0.00009 0.00002 0.00010 0.00010 0.00009 0.00003 0.00003 0.00001 0.00003 0.00015 0.00007 0.00009 0.00043 0.00016 0.00085 -0.00101 0.00000 -0.00007 -0.00003 0.00012 0.00008 -0.00011 0.00018 -0.00002 -0.00003 -0.00009 -0.00007 0.00002 0.00021 0.00019 0.00022 -0.00017 -0.00026 -0.00021 -0.00013 0.00010 0.00008 -0.00011 -0.00010 0.00018 0.00029 -0.00008 -0.00003 -0.00022 -0.00029 0.00033 0.00004 -0.00002 -0.00010 -0.00002 -0.00001 0.00011 -0.00020 0.00045 -0.00025 -0.00022 -0.00008 -0.00042 0.00060 -0.00034 0.00059 -0.00036 0.00062 -0.00033 -0.00045 -0.00046 -0.00047 -0.00056 -0.00057 -0.00058 -0.00037 -0.00037 -0.00038 -0.00082 -0.00087 -0.00086 -0.00082 -0.00087 -0.00087 -0.00084 -0.00089 -0.00089 0.00040 0.00025 0.00056 0.00038 0.00022 0.00053 0.00044 0.00028 0.00059 -0.00051 -0.00055 -0.00049 -0.00025 -0.00029 -0.00023 -0.00074 -0.00078 -0.00072 -0.00083 -0.00084 -0.00078 -0.00079 -0.00080 -0.00074 -0.00088 -0.00090 -0.00083 0.00120 -0.00026 -0.00089 0.00041 0.00001 0.00008 0.00000 0.00008 -0.00007 -0.00006 -0.00005 -0.00007 -0.00005 -0.00019 0.00004 0.00004 0.00000 -0.00012 -0.00014 -0.00023 -0.00021 0.00004 -0.00009 -0.00006 0.00015 0.00042 0.00125 -0.00167 -0.00010 -0.00006 0.00004 0.00007 0.00003 0.00002 0.00029 -0.00006 -0.00016 -0.00009 -0.00005 0.00006 0.00020 0.00009 0.00013 0.00010 -0.00007 -0.00048 -0.00029 0.00015 0.00015 -0.00013 -0.00010 0.00026 -0.00014 -0.00050 -0.00044 0.00005 -0.00008 0.00106 -0.00002 0.00012 -0.00002 -0.00009 -0.00012 0.00013 0.00021 -0.00014 -0.00007 -0.00029 0.00002 -0.00072 0.00068 -0.00019 0.00061 -0.00026 0.00056 -0.00032 -0.00137 -0.00134 -0.00140 -0.00135 -0.00132 -0.00138 -0.00137 -0.00134 -0.00140 -0.00156 -0.00188 -0.00142 -0.00165 -0.00197 -0.00151 -0.00157 -0.00188 -0.00143 -0.00008 -0.00034 0.00013 -0.00013 -0.00039 0.00009 -0.00012 -0.00038 0.00009 -0.00097 -0.00166 -0.00030 -0.00067 -0.00135 0.00001 -0.00122 -0.00191 -0.00055 -0.00129 -0.00135 -0.00112 -0.00119 -0.00124 -0.00101 -0.00137 -0.00142 -0.00119 2.81253 2.65970 2.37454 2.60708 1.92147 1.91929 2.92039 2.92335 2.09743 2.09746 2.92111 2.09758 2.09761 2.88929 2.09226 2.09230 2.91769 2.09601 2.09604 2.09014 2.09017 2.08906 2.09087 2.09087 2.00738 2.10302 2.07008 2.11008 1.96788 1.90570 1.90570 1.91267 1.91295 1.85552 1.97521 1.90834 1.90844 1.90659 1.90667 1.85472 1.95000 1.91730 1.91707 1.90551 1.90556 1.86644 1.97040 1.90537 1.90535 1.91219 1.91239 1.85452 1.86798 1.89830 1.89814 1.95597 1.95590 1.88618 1.94627 1.93692 1.93701 1.88142 1.88140 1.87806 2.17558 1.90813 2.19948 3.14031 1.02378 -1.02651 -0.00119 3.13970 0.00005 3.14094 -3.14149 -0.00061 3.14029 -1.01340 1.01062 1.00986 3.13936 -1.11981 -1.01211 1.11738 3.14140 3.14012 1.02265 -1.02569 -1.01657 -3.13404 1.10080 1.01343 -1.10404 3.13081 3.14114 -1.01077 1.00963 1.01067 -3.14124 -1.12084 -1.01138 1.11990 3.14029 3.13870 -1.06482 1.05927 -1.02019 1.05947 -3.09962 1.01468 3.09434 -1.06475 -3.14006 -1.04220 1.04524 1.01569 3.11354 -1.08220 -1.01250 1.08535 -3.11039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000574 0.000069 0.006289 0.001845 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.835647e-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 R24 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 8 10 10 10 24 25 5 6 11 12 7 13 14 8 15 16 9 17 18 19 20 21 22 23 1.4877 1.4076 1.257 1.3794 1.0168 1.0156 1.5454 1.5469 1.11 1.11 1.5458 1.11 1.11 1.529 1.1072 1.1072 1.544 1.1092 1.1093 1.1062 1.1062 1.1055 1.1065 1.1065 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 8 10 10 24 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 9 9 17 1 1 1 6 6 19 7 7 7 21 21 22 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 10 10 10 8 8 24 24 25 25 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 10 10 10 10 10 10 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 19 20 2 3 1 2 1 2 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 1 19 20 1 19 20 1 19 20 21 22 23 21 22 23 21 22 179.9435 58.657 -58.7731 -0.1072 179.9024 -0.0322 179.9776 -180.0264 -0.0167 180.004 -57.9868 57.984 57.9385 179.9478 -64.0815 -57.9112 64.0981 180.0688 180.0052 58.701 -58.6861 -58.1505 -179.4548 63.1581 58.1553 -63.1489 179.464 179.9789 -57.8933 57.8398 57.9145 -179.9576 -64.2245 -57.9406 64.1872 179.9203 179.8902 -60.9146 60.7092 -58.4146 60.7806 -177.5956 58.2069 177.4021 -60.9741 -179.8381 -59.6367 59.9519 58.2627 178.4641 -61.9473 -57.9338 62.2676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:9,7,5,4,6,8,10,3,2,1/CRV:7.3,9.1/rA:25OO1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302114 0.000000 2.257361 2.299368 0.000000 3.757209 5.141847 6.008087 0.000000 4.952500 6.591543 7.197468 1.531290 0.000000 2.395329 4.207929 4.642007 1.527979 2.557392 0.000000 6.280872 7.663293 8.538148 2.558343 1.529277 3.925981 0.000000 1.420923 2.709906 3.565584 2.522150 3.902238 1.523023 5.080342 0.000000 7.471405 9.039835 9.714427 3.899257 2.519376 5.076391 1.521226 6.386584 0.000000 1.369180 1.226422 1.373017 4.884331 6.200116 3.669180 7.441821 2.367964 8.710632 0.000000 4.044722 5.113855 6.220248 1.097185 2.153695 2.155410 2.788181 2.734085 4.176207 5.022380 0.000000 4.050120 5.138836 6.224931 1.097060 2.154945 2.154295 2.774327 2.753473 4.198907 5.035364 1.761099 0.000000 5.072829 6.872087 7.254565 2.156504 1.097019 2.775104 2.155206 4.195076 2.762272 6.366314 3.057933 2.508997 0.000000 5.078940 6.855205 7.262111 2.152546 1.097161 2.786510 2.156761 4.186286 2.719524 6.363364 2.488913 3.056033 1.760692 0.000000 2.624200 4.613025 4.715643 2.166401 2.809117 1.096962 4.228075 2.153943 5.225623 3.925959 3.067688 2.506110 2.578117 3.142105 0.000000 2.632355 4.613236 4.725576 2.167066 2.790499 1.097008 4.226301 2.152125 5.188844 3.931368 2.524375 3.067339 3.089100 2.570287 1.751071 0.000000 6.458826 7.635618 8.691050 2.777563 2.162117 4.214094 1.096023 5.184660 2.146617 7.530930 2.557677 3.072817 3.063379 2.524563 4.756170 4.437492 0.000000 6.486802 7.702431 8.717923 2.820414 2.162019 4.232156 1.096002 5.234070 2.150480 7.574067 3.164338 2.589782 2.488035 3.064099 4.418402 4.770196 1.765129 0.000000 2.063005 2.681633 3.903627 2.763731 4.201896 2.159420 5.208423 1.096353 6.590554 2.646523 3.070688 2.540363 4.403386 4.728464 2.506036 3.062600 5.362528 5.130090 0.000000 2.063700 2.681468 3.904327 2.773677 4.194825 2.159648 5.216381 1.096333 6.567788 2.646943 2.530691 3.117385 4.729462 4.364880 3.063723 2.495992 5.088233 5.452881 1.786361 0.000000 8.390738 9.821332 10.645537 4.708802 3.470381 6.006796 2.159559 7.229348 1.094428 9.583852 4.861164 4.873296 3.759329 3.730283 6.199236 6.174615 2.475312 2.476936 7.354285 7.341866 0.000000 7.596430 9.294856 9.802412 4.225294 2.779434 5.231094 2.169226 6.615031 1.094690 8.876500 4.742054 4.437901 2.570982 3.065394 5.148699 5.389269 3.065455 2.508265 6.770504 6.963770 1.772139 0.000000 7.573315 9.238318 9.779274 4.196808 2.782291 5.217830 2.169678 6.575794 1.094721 8.839669 4.357518 4.736553 3.138024 2.528163 5.445148 5.098108 2.501076 3.068451 6.948409 6.679820 1.771766 1.774857 0.000000 2.423275 3.201793 1.014398 6.097830 7.125021 4.626379 8.549462 3.841417 9.611639 2.089170 6.413772 6.410199 7.085562 7.104513 4.556588 4.570414 8.784696 8.793633 4.307465 4.308401 10.595326 9.625601 9.619150 0.000000 3.210346 2.596743 1.014398 6.923761 8.162827 5.605647 9.470817 4.432533 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AuxInfo=1/0/N:9,7,5,4,6,8,10,3,2,1/CRV:7.3,9.1/rA:25OO1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360698 0.000000 2.273712 2.349975 0.000000 3.822919 5.234994 6.090000 0.000000 5.000453 6.685185 7.260355 1.545405 0.000000 2.425707 4.266466 4.690687 1.546930 2.575029 0.000000 6.357356 7.786213 8.631064 2.580022 1.545811 3.959977 0.000000 1.487687 2.768837 3.638333 2.545838 3.929922 1.529047 5.125858 0.000000 7.575458 9.192227 9.832445 3.958638 2.575218 5.150228 1.543972 6.468307 0.000000 1.407591 1.257021 1.379391 4.978562 6.284483 3.728097 7.555628 2.442315 8.852777 0.000000 4.133198 5.234248 6.324696 1.109953 2.179001 2.185415 2.806795 2.778043 4.245859 5.140560 0.000000 4.134709 5.233589 6.326954 1.109961 2.178931 2.185660 2.806492 2.778372 4.245402 5.141547 1.776537 0.000000 5.114506 6.952140 7.309903 2.181022 1.110033 2.802731 2.180102 4.221861 2.802059 6.440958 3.095284 2.534817 0.000000 5.113687 6.952998 7.308370 2.181174 1.110036 2.802892 2.180128 4.221990 2.802294 6.440567 2.534962 3.095346 1.776101 0.000000 2.642068 4.660880 4.755744 2.186736 2.815506 1.107155 4.257710 2.162336 5.279378 3.974020 3.102018 2.542095 2.587246 3.139337 0.000000 2.640527 4.662246 4.753519 2.186544 2.815146 1.107176 4.257408 2.162509 5.279199 3.973483 2.541645 3.102068 3.138893 2.587018 1.779624 0.000000 6.544655 7.781492 8.794039 2.805778 2.178418 4.246859 1.109224 5.241178 2.182069 7.659155 2.575194 3.127770 3.093762 2.533597 4.789406 4.447154 0.000000 6.545017 7.780309 8.795028 2.805348 2.178423 4.246531 1.109253 5.240726 2.182214 7.659146 3.127501 2.574382 2.533817 3.093795 4.447279 4.788858 1.774559 0.000000 2.120651 2.710508 3.960625 2.831796 4.270657 2.198280 5.303277 1.106175 6.704496 2.698742 3.160257 2.608810 4.459576 4.803252 2.534895 3.100816 5.481804 5.183168 0.000000 2.120482 2.713196 3.959921 2.830226 4.269565 2.198331 5.301574 1.106180 6.703260 2.699392 2.606682 3.158042 4.802202 4.459410 3.100770 2.536397 5.181860 5.478997 1.789939 0.000000 8.511308 9.989891 10.781223 4.777848 3.538687 6.091099 2.204033 7.321981 1.105464 9.742701 4.934153 4.932615 3.817805 3.819337 6.268578 6.269220 2.530952 2.529043 7.484101 7.483266 0.000000 7.689962 9.423307 9.908372 4.280602 2.840475 5.306027 2.197952 6.685847 1.106484 9.002221 4.809830 4.467968 2.614051 3.162553 5.201292 5.497728 3.108333 2.549238 6.860335 7.088216 1.787265 0.000000 7.692502 9.426219 9.910480 4.282668 2.843125 5.309086 2.198104 6.688415 1.106473 9.004767 4.469309 4.811219 3.166205 2.617259 5.501696 5.204265 2.547168 3.108491 7.091808 6.861459 1.787258 1.785738 0.000000 2.403894 3.243909 1.016791 6.142587 7.145140 4.643676 8.596299 3.887849 9.683396 2.087830 6.477026 6.480333 7.103926 7.101340 4.570481 4.566592 8.834319 8.836176 4.344794 4.343004 10.683446 9.693441 9.695149 0.000000 3.219004 2.606811 1.015605 6.994212 8.219438 5.644548 9.556656 4.486474 10.794460 2.067028 7.171840 7.173780 8.287620 8.286361 5.731575 5.729901 9.683120 9.683887 4.697785 4.697529 11.724206 10.885352 10.887523 1.768859 0.000000 6.0075265 0.3152507 0.3029746 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= 127 127 127 127 127 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 4095 NPrTT= 20355 LenC2= 3654 LenP2D= 12387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.42D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -480.022299985748 -480.012898529337 0.009401456411 -480.243421835169 -0.230523305832 -480.177064170893 0.066357664276 -480.305126912576 -0.128062741682 -480.342808647158 -0.037681734583 -480.343112882940 -0.000304235781 -480.343196277940 -0.000083395000 -480.343197460340 -0.000001182400 -480.343322952190 -0.000125491850 -480.343323017205 -0.000000065015 -480.343323033630 -0.000000016425 -480.343323047147 -0.000000013517 -480.343323052210 -0.000000005063 -480.343323052381 -0.000000000170 -480.343323052382 -0.000000000001 -480.343323052392 -0.000000000010 -480.343323052 17 4.785823011214e+02 -2.166712702161e+03 6.852574158560e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 402653184 MDV= 366325455 LenX= 366325455 LenY= 366308114 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.78371003e-01 9.92246346e-01 1.69840972e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005662092 0.034296014 0.000359384 0.005036783 -0.047493763 -0.000662882 0.006515921 0.016331372 0.000202629 -0.000769500 0.000437615 0.000326761 0.004496989 -0.003144713 0.000055662 0.002915385 0.003583574 -0.000217405 0.002578530 0.003360334 -0.000733415 -0.025310421 -0.012720562 0.000232817 -0.005619249 -0.002100196 0.000452251 0.017340223 0.023763629 0.000246695 0.000023156 -0.005816359 -0.005849951 0.000020208 -0.005765248 0.006054864 -0.000588094 0.005759144 0.005861440 -0.000940289 0.005290838 -0.006208159 0.000246020 0.003318980 0.006396423 -0.000038099 0.003453732 -0.006393331 0.001489696 -0.006181121 -0.005247082 0.001016286 -0.005391343 0.005998526 0.000472201 -0.007071065 0.003754271 0.000456814 -0.006913354 -0.003926825 -0.007745141 -0.002267219 0.000061337 -0.001242753 0.005308440 0.004973148 -0.000799144 0.004409813 -0.005693241 -0.004111129 0.002323716 0.000040916 -0.001106486 -0.006772258 -0.000084834 0.047493763 0.009277488 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -480.350637549325 -480.350676571604 -0.000039022279 -480.350666441258 0.000010130346 -480.350678647472 -0.000012206214 -480.350679117589 -0.000000470118 -480.350679131323 -0.000000013734 -480.350679133524 -0.000000002201 -480.350679133603 -0.000000000079 -480.350679133608 -0.000000000005 -480.350679134 9 4.779513469767e+02 -2.151021189005e+03 6.778734223367e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 402653184 MDV= 366325455 LenX= 366325455 LenY= 366308114 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -18.791496 -18.738738 -14.023320 -10.042648 -9.945919 -9.894868 -9.893831 -9.889275 -9.889001 -9.879973 -0.998245 -0.917623 -0.833628 -0.730386 -0.695952 -0.644458 -0.587637 -0.541194 -0.522194 -0.514525 -0.500185 -0.453243 -0.437842 -0.412961 -0.389420 -0.384055 -0.374998 -0.355353 -0.354170 -0.348005 -0.316951 -0.313666 -0.297743 -0.287557 -0.284178 -0.275860 -0.275235 -0.241309 -0.231828 -0.220837 -0.000106 0.043251 0.077826 0.087957 0.089024 0.102456 0.111200 0.115941 0.142807 0.143108 0.145412 0.157234 0.159567 0.176142 0.178677 0.186789 0.191894 0.193484 0.215672 0.216199 0.224710 0.242295 0.242524 0.253069 0.262925 0.263465 0.272969 0.278586 0.302836 0.312010 0.315454 0.323141 0.343440 0.355169 0.360090 0.366422 0.374498 0.421426 0.428498 0.443569 0.455821 0.485621 0.488941 0.492769 0.504758 0.530886 0.542339 0.567938 0.603081 0.699440 0.716614 0.776553 0.805771 0.824451 0.838596 0.849429 0.892593 0.909666 0.927301 0.947014 0.972814 0.994499 0.994979 1.001641 1.010755 1.075372 1.083783 1.090810 1.136802 1.139498 1.149624 1.156587 1.184856 1.185614 1.236493 1.344959 1.361644 1.487587 1.643909 1.718542 22.351692 22.479277 22.550883 22.600168 22.640942 22.667793 22.678086 31.442719 41.514749 41.533001 29.116379 29.117912 22.046228 15.960600 15.959196 15.957224 15.958331 15.959119 15.958170 15.957732 2.423838 2.774603 2.077983 1.362899 1.429533 1.514090 1.591767 1.670020 1.352237 1.294867 1.457604 1.754727 0.954733 1.008701 1.608504 1.187514 1.806385 1.140243 1.283629 1.454300 1.131332 1.433539 1.809380 1.098566 1.206123 1.018570 1.495008 2.251972 1.947254 2.444861 2.420639 1.820674 1.421763 0.926288 1.358534 1.114057 1.099271 1.379562 1.244917 1.296547 1.449754 1.229486 1.254499 1.245591 0.872805 1.442173 1.474425 1.129275 1.353448 1.252890 1.525235 1.488770 1.622214 1.366651 1.770564 1.130529 1.836877 1.245339 1.034691 1.299836 1.216592 1.516512 1.891669 1.874321 1.363024 1.722269 1.509925 1.427359 2.524975 2.351023 2.552187 1.500493 2.714942 2.773073 3.187958 2.448213 1.517626 1.986906 2.082969 2.181743 2.670037 2.410643 2.711699 2.894582 2.737460 3.066499 3.029554 2.844697 3.130839 3.054924 3.006246 2.402305 3.106617 3.086059 2.881353 2.498552 2.571841 2.657389 2.835611 2.576577 2.542824 2.572007 2.796843 2.582475 2.675195 2.935324 3.277335 2.853579 5.087730 5.143018 57.395159 57.413204 57.409901 57.406281 57.392657 57.379639 57.370575 80.074495 105.847711 105.847562 4.779513469767D+02 PT436.200S Fri Jun 9 08:51:24 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 23 24 25 O O N C C C C C C C H H H H H H H H H H H H H H H -0.253505 -0.265289 -0.621747 -0.371786 -0.352707 -0.406087 -0.368594 -0.281056 -0.698658 0.266757 0.194182 0.195008 0.193863 0.191603 0.212800 0.211861 0.200656 0.202246 0.220941 0.221061 0.218852 0.211972 0.212085 0.327420 0.338122 0.00000 -9.89487 -9.89383 -9.88927 -9.88900 -9.87997 -0.99825 -0.91762 -0.83363 -0.73039 -0.69595 -0.64446 -0.58764 -0.54119 -0.52219 -0.51453 -0.50019 -0.45324 -0.43784 -0.41296 -0.38942 -0.38405 -0.37500 -0.35535 -0.35417 -0.34800 -0.31695 -0.31367 -0.29774 -0.28756 -0.28418 -0.27586 -0.27524 -0.24131 -0.23183 -0.22084 -0.00011 0.04325 0.07783 0.08796 0.08902 0.10246 0.11120 0.11594 0.14281 0.14311 0.14541 0.15723 0.15957 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-0.02402 -0.01084 -0.00071 0.00583 -0.01045 -0.01243 0.00945 -0.01680 -0.00428 -0.02219 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 12 H 1S 2S 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 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|12 H 1S|2S|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|25 H 1S|2S 1.13238 0.85935 0.94915 0.88737 0.96720 1.16342 1.29139 0.16966 0.39691 0.47811 1.13252 0.85921 0.97390 0.84973 1.28004 1.03043 1.07272 0.44623 0.23056 0.40886 1.15907 0.83139 0.82270 0.70912 0.97471 0.97379 1.20906 0.20090 0.18872 0.54916 1.17430 0.81425 0.72324 0.61983 0.85541 0.87949 0.91850 0.05435 0.13985 0.18600 1.17432 0.81425 0.72537 0.61100 0.85644 0.87727 0.91598 0.03748 0.13671 0.19805 1.17427 0.81421 0.72475 0.61567 0.85327 0.88389 0.93106 0.05083 0.13430 0.20869 1.17431 0.81428 0.72447 0.60741 0.85234 0.87963 0.91736 0.04600 0.14229 0.19625 1.17444 0.81416 0.74777 0.61762 0.75807 0.84021 0.97595 0.02398 0.09227 0.22613 1.17426 0.81436 0.72500 0.68445 0.88254 0.90033 0.91630 0.16514 0.19984 0.23181 1.17457 0.81442 0.80367 0.13056 0.81415 0.86503 0.77511 0.10922 0.06619 0.15689 0.51309 0.29580 0.51308 0.29578 0.51335 0.29747 0.51335 0.29745 0.51223 0.27821 0.51220 0.27827 0.51399 0.29036 0.51398 0.29043 0.51325 0.26223 0.51328 0.26237 0.51128 0.27216 0.51086 0.27922 0.51087 0.27916 0.48776 0.17783 0.48843 0.17270 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C H H H H H H H H H H H H H H H -0.294935 -0.284202 -0.618619 -0.365234 -0.346861 -0.390942 -0.354350 -0.270595 -0.694023 0.290192 0.191110 0.191140 0.189179 0.189207 0.209564 0.209529 0.195646 0.195595 0.224522 0.224353 0.216553 0.209919 0.209968 0.334413 0.338871 0.00000 -2.13033864e-01 9.85168341e-01 -2.68916602e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5415 2.5040 -0.0684 2.5628 -55.2471 -64.0246 -62.1356 13.7069 -0.3368 0.0915 5.2220 -3.5555 -1.6665 13.7069 -0.3368 0.0915 120.6636 10.2434 -0.5623 11.8459 57.5676 -1.4401 8.5606 -2.5622 -0.6438 0.1573 -3766.4788 -254.5924 -100.0582 282.6666 -11.4657 47.0900 2.1207 -5.5288 1.6070 -757.8187 -744.3584 -57.0660 1.3725 -3.9159 -11.9110 0 -480.3506791 7.185E-9 1.206E-4 3.8824474,-2.6434323,-1.2390151,10.1907787,-0.2504353,0.0679996 C01 [X(C7H15N1O2)] -0.2130339 0.9851683 -0.0268917 @ 0.000363863 0.000044444 -0.000020625 -0.000071750 0.000568930 -0.000031599 -0.000061122 -0.000108124 -0.000002759 0.000012004 -0.000007421 -0.000006047 -0.000023376 0.000007120 0.000001795 -0.000000814 -0.000102574 0.000006185 0.000041806 -0.000081256 -0.000004428 -0.000210617 -0.000243766 0.000012544 0.000019693 0.000061398 0.000012159 -0.000213423 -0.000596591 0.000047054 -0.000013632 0.000007771 0.000000340 0.000004948 -0.000004413 -0.000010493 -0.000003091 -0.000018137 0.000006535 0.000004990 0.000000279 0.000003763 -0.000000067 0.000040597 -0.000002975 0.000019323 0.000043035 0.000004782 -0.000017029 0.000025002 0.000007335 -0.000010886 0.000031623 -0.000012197 -0.000003094 0.000073520 0.000002973 -0.000018755 0.000074774 -0.000018325 -0.000025517 -0.000004869 -0.000008008 -0.000014086 -0.000022379 0.000002616 -0.000002052 -0.000005517 0.000006536 0.000138174 0.000042087 0.000008677 0.000084510 0.000174467 -0.000005841 130.0804 AuxInfo=1/0/N:9,7,5,4,6,8,10,3,2,1/CRV:7.3,9.1/rA:25OO1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000075026 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:9,7,5,4,6,8,10,3,2,1/CRV:7.3,9.1/rA:25OO1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14513.inp" -scrdir="/scratch/" chk=000075026-Freq.chk nprocshared=4 mem=3GB #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 000075026 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 1 1 1 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 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| 0.000596 0.000121 0.010722 0.003044 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.218372e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 514.8457406293 130 300 130 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:9,7,5,4,6,8,10,3,2,1/CRV:7.3,9.1/rA:25OO1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360698 0.000000 2.273712 2.349975 0.000000 3.822920 5.234994 6.090000 0.000000 5.000453 6.685185 7.260356 1.545405 0.000000 2.425708 4.266465 4.690688 1.546930 2.575029 0.000000 6.357356 7.786213 8.631065 2.580021 1.545811 3.959977 0.000000 1.487688 2.768837 3.638334 2.545838 3.929922 1.529046 5.125857 0.000000 7.575458 9.192226 9.832446 3.958637 2.575218 5.150228 1.543972 6.468307 0.000000 1.407591 1.257021 1.379392 4.978562 6.284483 3.728097 7.555628 2.442315 8.852777 0.000000 4.133198 5.234248 6.324696 1.109953 2.179001 2.185415 2.806795 2.778042 4.245858 5.140560 0.000000 4.134708 5.233589 6.326954 1.109961 2.178931 2.185660 2.806492 2.778371 4.245402 5.141547 1.776537 0.000000 5.114506 6.952140 7.309903 2.181021 1.110032 2.802731 2.180102 4.221860 2.802059 6.440958 3.095283 2.534817 0.000000 5.113688 6.952998 7.308370 2.181174 1.110036 2.802893 2.180128 4.221990 2.802294 6.440567 2.534962 3.095346 1.776101 0.000000 2.642068 4.660880 4.755744 2.186737 2.815506 1.107155 4.257710 2.162335 5.279378 3.974019 3.102018 2.542095 2.587246 3.139338 0.000000 2.640527 4.662245 4.753519 2.186544 2.815146 1.107175 4.257409 2.162508 5.279199 3.973482 2.541645 3.102067 3.138893 2.587018 1.779623 0.000000 6.544656 7.781492 8.794040 2.805777 2.178419 4.246859 1.109224 5.241178 2.182069 7.659155 2.575194 3.127770 3.093762 2.533597 4.789407 4.447154 0.000000 6.545017 7.780309 8.795028 2.805348 2.178423 4.246531 1.109253 5.240726 2.182214 7.659145 3.127501 2.574382 2.533817 3.093795 4.447280 4.788857 1.774559 0.000000 2.120651 2.710509 3.960626 2.831797 4.270657 2.198281 5.303277 1.106176 6.704496 2.698742 3.160257 2.608810 4.459576 4.803253 2.534896 3.100815 5.481804 5.183167 0.000000 2.120483 2.713196 3.959922 2.830226 4.269565 2.198331 5.301574 1.106180 6.703260 2.699392 2.606682 3.158042 4.802201 4.459410 3.100770 2.536397 5.181859 5.478997 1.789940 0.000000 8.511308 9.989891 10.781223 4.777848 3.538688 6.091099 2.204033 7.321980 1.105464 9.742701 4.934153 4.932616 3.817805 3.819337 6.268578 6.269220 2.530953 2.529044 7.484101 7.483266 0.000000 7.689962 9.423307 9.908373 4.280602 2.840475 5.306027 2.197952 6.685847 1.106485 9.002221 4.809830 4.467968 2.614051 3.162553 5.201292 5.497728 3.108333 2.549238 6.860335 7.088215 1.787266 0.000000 7.692502 9.426218 9.910480 4.282668 2.843125 5.309086 2.198104 6.688414 1.106473 9.004767 4.469309 4.811219 3.166205 2.617259 5.501696 5.204265 2.547168 3.108491 7.091808 6.861459 1.787258 1.785739 0.000000 2.403893 3.243909 1.016791 6.142588 7.145140 4.643676 8.596299 3.887849 9.683397 2.087830 6.477026 6.480333 7.103926 7.101341 4.570481 4.566591 8.834319 8.836176 4.344794 4.343004 10.683446 9.693441 9.695149 0.000000 3.219003 2.606811 1.015604 6.994212 8.219437 5.644548 9.556656 4.486474 10.794460 2.067028 7.171840 7.173779 8.287620 8.286361 5.731574 5.729900 9.683120 9.683887 4.697785 4.697529 11.724206 10.885351 10.887523 1.768859 0.000000 C7H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:9,7,5,4,6,8,10,3,2,1/CRV:7.3,9.1/rA:25OO1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 6.0075265 0.3152507 0.3029746 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= 4095 NPrTT= 20355 LenC2= 3654 LenP2D= 12387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.42D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -480.042528847531 -479.996866857705 0.045661989826 -480.233645840111 -0.236778982406 -480.168192740404 0.065453099706 -480.317942005847 -0.149749265442 -480.349615103379 -0.031673097533 -480.350395642781 -0.000780539402 -480.350538133346 -0.000142490565 -480.350539915403 -0.000001782057 -480.350682340795 -0.000142425392 -480.350682342908 -0.000000002113 -480.350682404048 -0.000000061140 -480.350682424822 -0.000000020774 -480.350682430724 -0.000000005902 -480.350682430975 -0.000000000251 -480.350682430981 -0.000000000006 -480.350682430982 0.000000000000 -480.350682431 17 4.779513373743e+02 -2.151021170641e+03 6.778734102060e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451930. IVT= 71080 IEndB= 71080 NGot= 402653184 MDV= 366325235 LenX= 366325235 LenY= 366307894 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37388198. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.62D-15 1.28D-09 XBig12= 9.72D+01 4.85D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.62D-15 1.28D-09 XBig12= 4.13D+01 2.64D+00. 75 vectors produced by pass 2 Test12= 4.62D-15 1.28D-09 XBig12= 3.63D-01 1.29D-01. 74 vectors produced by pass 3 Test12= 4.62D-15 1.28D-09 XBig12= 1.64D-04 1.98D-03. 31 vectors produced by pass 4 Test12= 4.62D-15 1.28D-09 XBig12= 1.20D-08 1.65D-05. 2 vectors produced by pass 5 Test12= 4.62D-15 1.28D-09 XBig12= 1.22D-12 2.10D-07. 1 vectors produced by pass 6 Test12= 4.62D-15 1.28D-09 XBig12= 1.59D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 333 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.608 -2.215 84.884 0.008 -0.011 66.363 147.332 -1.201 156.378 0.012 -0.049 109.472 (Enter /mnt/data/applications/G09/g09/l716.exe) PT573.600S 2017-06-10T14:39:15.000+02:00 -18.79150 -18.73874 -14.02332 -10.04265 -9.94592 -9.89487 -9.89383 -9.88927 -9.88900 -9.87997 -0.99825 -0.91762 -0.83363 -0.73039 -0.69595 -0.64446 -0.58764 -0.54119 -0.52219 -0.51453 -0.50019 -0.45324 -0.43784 -0.41296 -0.38942 -0.38405 -0.37500 -0.35535 -0.35417 -0.34800 -0.31695 -0.31367 -0.29774 -0.28756 -0.28418 -0.27586 -0.27524 -0.24131 -0.23183 -0.22084 -0.00011 0.04325 0.07783 0.08796 0.08902 0.10246 0.11120 0.11594 0.14281 0.14311 0.14541 0.15723 0.15957 0.17614 0.17868 0.18679 0.19189 0.19348 0.21567 0.21620 0.22471 0.24230 0.24252 0.25307 0.26292 0.26347 0.27297 0.27859 0.30284 0.31201 0.31545 0.32314 0.34344 0.35517 0.36009 0.36642 0.37450 0.42143 0.42850 0.44357 0.45582 0.48562 0.48894 0.49277 0.50476 0.53089 0.54234 0.56794 0.60308 0.69944 0.71661 0.77655 0.80577 0.82445 0.83860 0.84943 0.89259 0.90966 0.92730 0.94701 0.97281 0.99450 0.99498 1.00164 1.01075 1.07537 1.08378 1.09081 1.13680 1.13950 1.14962 1.15659 1.18486 1.18561 1.23649 1.34496 1.36164 1.48759 1.64391 1.71854 22.35169 22.47928 22.55088 22.60017 22.64094 22.66779 22.67809 31.44272 41.51475 41.53300 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C H H H H H H H H H H H H H H H -0.294935 -0.284204 -0.618620 -0.365239 -0.346863 -0.390948 -0.354356 -0.270591 -0.694022 0.290194 0.191111 0.191144 0.189179 0.189211 0.209565 0.209531 0.195647 0.195597 0.224519 0.224354 0.216553 0.209919 0.209969 0.334415 0.338871 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.294935 -0.284204 0.054666 0.017015 0.031527 0.028149 0.036888 0.178282 -0.057581 0.290194 0.00000 -2.06877649e-01 -9.86845117e-01 2.33078477e-03 1.21608229e+02 -2.21458429e+00 8.48840201e+01 8.03164145e-03 -1.07245056e-02 6.63630554e+01 -4.2192 -0.0007 -0.0003 0.0005 7.5731 25.1020 32.3481 59.6654 60.6924 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6172 57.4312 59.6610 74.1515 113.7015 136.1408 152.8329 168.2087 224.2364 228.6821 273.5707 412.7883 421.9107 486.0397 498.9823 518.4470 620.7764 706.1688 728.1031 749.1018 797.8608 829.7499 885.9433 889.1006 988.8512 1000.8563 1012.9622 1050.9990 1058.0051 1071.9852 1085.1668 1126.4011 1152.5510 1196.4168 1238.7515 1244.2559 1274.6042 1288.0605 1292.3180 1294.6179 1306.4430 1344.1247 1357.8670 1386.9428 1388.8660 1466.2355 1468.0612 1473.0089 1476.1121 1479.8350 1487.4443 1492.9050 1586.1506 1681.5305 2955.8679 2961.0497 2970.6303 2972.8547 2989.5262 2992.7533 2998.9503 3009.4261 3031.1937 3044.4996 3068.9112 3072.6805 3073.2361 3559.8166 3719.4128 4.3044 2.0869 4.0763 2.5209 1.9415 2.1236 4.1304 3.0423 1.1390 5.0099 3.4148 2.8728 3.5866 1.1824 3.0198 1.0507 5.9489 10.9062 1.0667 1.0923 1.1520 5.1401 1.1952 1.8817 1.1426 7.4502 3.8134 3.0964 2.1595 2.6448 2.0883 2.8030 1.4639 1.5120 1.2854 1.2890 1.1092 1.5218 1.0890 1.1054 1.9829 1.5139 1.6448 1.7032 1.2180 1.0713 1.0725 1.0717 1.0424 1.0741 1.0841 1.0946 1.2207 7.2202 1.0587 1.0590 1.0591 1.0365 1.0596 1.0978 1.0566 1.1014 1.1036 1.1047 1.1012 1.0992 1.1073 1.0443 1.1059 0.0024 0.0041 0.0085 0.0082 0.0148 0.0232 0.0568 0.0507 0.0337 0.1544 0.1506 0.2884 0.3762 0.1646 0.4430 0.1664 1.3507 3.2043 0.3332 0.3611 0.4321 2.0851 0.5527 0.8764 0.6583 4.3971 2.3054 2.0152 1.4242 1.7907 1.4489 2.0954 1.1457 1.2751 1.1622 1.1757 1.0617 1.4876 1.0716 1.0916 1.9940 1.6115 1.7868 1.9303 1.3842 1.3570 1.3619 1.3700 1.3382 1.3859 1.4132 1.4374 1.8095 12.0284 5.4500 5.4708 5.5064 5.3973 5.5796 5.7931 5.5989 5.8773 5.9745 6.0331 6.1108 6.1148 6.1619 7.7973 9.0139 0.2526 2.6775 1.2156 0.2161 3.1209 0.0847 4.6081 7.5998 0.0294 1.3792 7.9230 0.8603 9.7210 316.9481 1.2719 18.1475 0.8533 32.4495 12.6916 0.1313 1.3453 25.8814 1.2602 6.3666 0.1073 103.6526 14.9473 89.8716 2.3311 20.3139 5.8351 1.6797 1.4824 0.0002 0.8921 0.0092 0.2946 146.0486 0.1418 1.0005 299.0498 21.1861 4.6651 29.2562 9.4784 0.0359 0.1804 1.5104 12.5970 0.4518 5.1225 23.6005 102.7238 370.7713 0.2032 7.4589 89.7328 34.0399 14.9567 0.2461 56.2646 0.5472 29.4754 18.3704 48.6781 52.9075 130.8787 58.6447 47.9235 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.17 0.00 0.00 0.22 0.00 0.00 0.15 0.00 0.00 -0.16 0.00 0.00 -0.01 0.00 0.00 -0.16 0.00 0.00 0.05 0.00 0.00 -0.25 0.00 0.00 0.22 0.00 0.00 0.08 0.05 0.07 -0.21 -0.05 -0.07 -0.21 -0.07 -0.05 0.03 0.07 0.05 0.03 -0.04 -0.06 -0.11 0.04 0.06 -0.11 0.08 0.06 0.00 -0.08 -0.06 0.00 -0.01 -0.09 -0.32 0.01 0.09 -0.32 0.00 0.00 0.27 -0.09 -0.05 0.26 0.09 0.05 0.26 0.00 0.00 0.03 0.00 0.00 0.32 0.00 0.00 0.05 0.00 0.00 -0.13 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 0.15 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.12 0.10 0.00 0.12 0.10 -0.05 0.19 -0.25 0.04 -0.19 -0.25 0.00 0.09 -0.18 0.01 -0.09 -0.18 0.04 -0.21 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