Gaussian 09 GINC-KIMIK2073 CBGUSER 000182696 EM64L-G09RevD.01 16-Oct-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 192.1298999999999 0 1 AuxInfo=1/0/N:11,12,15,14,9,10,5,6,8,7,13,3,4,2,1/E:(1,2)(5,6)(7,8)/CRV:3.1,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:27OO1N2NC3C3C3C3C3C3CCC3CC1HHHHHHHHHHHH/rB:;;;;;s3s5s6;s1;s5s8;s6s8;s5;s6;s1s2s4;s4;s3;s9;s10;s11;s11;s11;s12;s12;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22828.inp" -scrdir="/scratch/" chk=000182696.chk nprocshared=4 mem=3GB #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 000182696 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 4 4 5 5 5 6 6 6 8 8 9 10 11 11 11 12 12 12 14 14 14 8 13 13 7 15 13 14 24 7 9 11 7 10 12 9 10 16 17 18 19 20 21 22 23 25 26 27 1.4058 1.4097 1.208 1.4051 1.1712 1.3794 1.4764 1.0146 1.4186 1.4003 1.4908 1.4186 1.4003 1.4908 1.3954 1.3954 1.088 1.088 1.1018 1.0983 1.1012 1.0983 1.1018 1.1012 1.1038 1.1084 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 7 7 9 7 7 10 3 3 5 1 1 9 5 5 8 6 6 8 5 5 5 18 18 19 6 6 6 21 21 22 1 1 2 4 4 4 25 25 26 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 14 24 24 9 11 11 10 12 12 5 6 6 9 10 10 8 16 16 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 4 4 25 26 27 26 27 27 117.8241 120.1455 121.2178 118.6366 118.8948 120.8328 120.2723 118.8947 120.8328 120.2724 119.243 119.2429 121.5139 118.1304 118.1258 123.5108 118.591 121.2632 120.1457 118.591 121.2637 120.1453 111.3007 112.8214 111.4699 106.9388 106.8736 107.1081 112.8215 111.299 111.4716 106.9395 107.1075 106.8736 123.8413 106.5701 129.5887 110.4362 111.0157 110.4544 107.8784 109.1029 107.8676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 7 7 3 3 15 15 18 18 -1 -2 179.9807 estimate D2E/DX2|estimate D2E/DX2 180.0574 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 13 13 8 8 14 14 24 24 13 13 13 24 24 24 9 9 11 11 7 7 11 11 7 7 7 9 9 9 10 10 12 12 7 7 12 12 7 7 7 10 10 10 1 1 10 10 1 1 9 9 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 9 9 9 9 11 11 11 11 11 11 7 7 7 7 10 10 10 10 12 12 12 12 12 12 9 9 9 9 10 10 10 10 9 10 2 4 1 2 1 2 25 26 27 25 26 27 3 6 3 6 8 16 8 16 18 19 20 18 19 20 3 5 3 5 8 17 8 17 21 22 23 21 22 23 5 16 5 16 6 17 6 17 92.6461 -92.7015 -0.0126 179.9798 179.9505 -0.0577 0.0188 -179.9895 120.027 0.4156 -119.1942 -60.0395 -179.6509 60.7393 -179.9008 0.2707 0.2191 -179.6094 0.1845 -179.7143 -179.9347 0.1665 59.7759 179.9973 -59.4413 -120.1025 0.1188 120.6802 179.9015 -0.27 -0.2205 179.6081 -0.1858 179.7148 179.9354 -0.164 179.9655 -59.8135 59.4036 -0.1582 120.0628 -120.72 173.6727 -6.4273 -0.67 179.23 -173.6722 6.426 0.6707 -179.2311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 162 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 5901 LenP2D= 19777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.85D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00681 0.00876 0.00888 0.01175 0.01508 0.01540 0.01564 0.01615 0.01837 0.01845 0.01907 0.01964 0.02033 0.02075 0.02114 0.02118 0.02133 0.04718 0.04725 0.07176 0.07224 0.07229 0.07298 0.07299 0.07550 0.14455 0.15974 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16139 0.16226 0.21355 0.22619 0.23453 0.23584 0.24955 0.24962 0.25000 0.25000 0.25000 0.25108 0.28561 0.32749 0.33167 0.33259 0.33299 0.33365 0.33482 0.33519 0.33552 0.33794 0.33866 0.33987 0.35036 0.35046 0.35820 0.40074 0.41131 0.42409 0.43645 0.44555 0.44777 0.45251 0.45377 0.46260 0.47229 0.50755 0.90350 1.17725 RFO step: Lambda=-1.15427915D-06. 1 2 0.00116131 0.00000098 0.00000060 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A44 A45 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 2.69351 2.71813 2.36265 2.64107 2.28191 2.59385 2.76989 1.92798 2.69575 2.66845 2.86119 2.69575 2.66845 2.86119 2.65971 2.65971 2.06783 2.06783 2.08984 2.08240 2.08996 2.08240 2.08984 2.08996 2.08896 2.08134 2.08908 2.05559 2.13131 2.04696 2.10491 2.05643 2.10723 2.11952 2.05643 2.10724 2.11952 2.07179 2.07179 2.13960 2.07831 2.07824 2.12502 2.09444 2.10200 2.08674 2.09444 2.10201 2.08673 1.94126 1.93858 1.94344 1.88822 1.85940 1.88995 1.93858 1.94125 1.94346 1.88821 1.88996 1.85940 2.17319 1.87717 2.23282 1.94120 1.88515 1.94176 1.89656 1.90180 1.89630 3.14144 3.14198 1.59990 -1.60163 -0.00034 3.14157 3.14074 -0.00052 0.00015 -3.14112 2.08560 0.00584 -2.07392 -1.05703 -3.13678 1.06664 -3.13976 0.00322 0.00320 -3.13701 -0.00131 -3.14102 3.13891 -0.00081 1.04187 -3.13709 -1.02919 -2.09830 0.00592 2.11382 3.13976 -0.00321 -0.00324 3.13698 0.00129 3.14104 -3.13888 0.00087 3.13662 -1.04236 1.02870 -0.00643 2.09777 -2.11435 3.07949 -0.06396 -0.00050 3.13924 -3.07949 0.06393 0.00050 -3.13926 0.00022 0.00018 -0.00002 0.00000 -0.00066 -0.00026 -0.00021 0.00004 -0.00002 -0.00003 0.00007 -0.00002 -0.00002 0.00007 -0.00004 -0.00004 -0.00004 -0.00004 -0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00025 -0.00009 0.00009 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00002 0.00002 -0.00004 -0.00003 -0.00003 0.00007 -0.00005 0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00003 -0.00021 0.00019 -0.00002 0.00000 -0.00004 0.00001 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00004 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00003 -0.00007 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00007 0.00006 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00003 0.00003 0.00003 0.00002 0.00003 0.00000 0.00002 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 0.00003 0.00004 0.00003 0.00002 -0.00003 -0.00004 0.00057 0.00056 0.00010 -0.00001 -0.00052 -0.00056 -0.00059 0.00010 -0.00004 -0.00006 0.00026 -0.00005 -0.00006 0.00026 -0.00013 -0.00013 -0.00012 -0.00012 -0.00007 -0.00013 -0.00011 -0.00013 -0.00007 -0.00011 0.00003 0.00002 0.00002 -0.00116 -0.00028 0.00027 0.00001 0.00018 -0.00016 -0.00001 0.00017 -0.00016 -0.00001 0.00009 0.00010 -0.00019 -0.00013 -0.00013 0.00026 -0.00021 0.00016 0.00005 -0.00021 0.00016 0.00005 -0.00020 0.00019 0.00001 -0.00015 0.00019 -0.00004 0.00019 -0.00020 0.00000 -0.00015 -0.00004 0.00019 -0.00010 -0.00065 0.00076 -0.00007 -0.00004 -0.00016 0.00002 0.00021 0.00004 0.00015 -0.00035 -0.00028 -0.00028 0.00062 -0.00095 0.00100 -0.00064 0.00079 -0.00085 -0.00070 -0.00066 -0.00058 -0.00049 -0.00045 -0.00037 0.00004 0.00039 -0.00011 0.00024 -0.00008 0.00005 0.00007 0.00021 0.00151 0.00132 0.00141 0.00135 0.00116 0.00125 -0.00004 -0.00039 0.00012 -0.00023 0.00008 -0.00004 -0.00009 -0.00021 -0.00127 -0.00146 -0.00135 -0.00109 -0.00129 -0.00118 -0.00023 -0.00036 -0.00022 -0.00035 0.00024 0.00035 0.00022 0.00034 0.00059 0.00060 0.00014 -0.00001 -0.00052 -0.00057 -0.00059 0.00010 -0.00004 -0.00007 0.00028 -0.00005 -0.00007 0.00028 -0.00015 -0.00014 -0.00013 -0.00013 -0.00008 -0.00015 -0.00012 -0.00015 -0.00008 -0.00012 0.00003 0.00002 0.00002 -0.00122 -0.00025 0.00020 0.00005 0.00018 -0.00017 -0.00001 0.00018 -0.00017 -0.00001 0.00010 0.00010 -0.00020 -0.00013 -0.00013 0.00026 -0.00021 0.00016 0.00005 -0.00020 0.00016 0.00004 -0.00022 0.00019 -0.00001 -0.00013 0.00020 -0.00002 0.00019 -0.00022 -0.00001 -0.00013 -0.00002 0.00020 -0.00018 -0.00059 0.00077 -0.00005 -0.00003 -0.00015 0.00001 0.00019 0.00003 0.00015 -0.00034 -0.00025 -0.00031 0.00061 -0.00095 0.00099 -0.00064 0.00079 -0.00084 -0.00071 -0.00067 -0.00060 -0.00049 -0.00046 -0.00039 0.00002 0.00036 -0.00012 0.00022 -0.00008 0.00004 0.00006 0.00018 0.00152 0.00133 0.00143 0.00138 0.00119 0.00128 -0.00002 -0.00036 0.00013 -0.00021 0.00008 -0.00003 -0.00007 -0.00018 -0.00128 -0.00147 -0.00137 -0.00112 -0.00131 -0.00121 -0.00026 -0.00038 -0.00019 -0.00031 0.00026 0.00037 0.00019 0.00030 2.69410 2.71873 2.36279 2.64106 2.28139 2.59329 2.76930 1.92808 2.69571 2.66838 2.86147 2.69570 2.66838 2.86147 2.65957 2.65957 2.06770 2.06770 2.08976 2.08225 2.08984 2.08225 2.08976 2.08984 2.08899 2.08136 2.08909 2.05437 2.13106 2.04716 2.10496 2.05661 2.10706 2.11951 2.05661 2.10707 2.11951 2.07190 2.07190 2.13939 2.07818 2.07811 2.12527 2.09424 2.10216 2.08679 2.09424 2.10217 2.08678 1.94104 1.93876 1.94343 1.88809 1.85960 1.88993 1.93876 1.94103 1.94345 1.88808 1.88993 1.85960 2.17302 1.87658 2.23359 1.94115 1.88512 1.94161 1.89657 1.90200 1.89633 3.14159 3.14165 1.59964 -1.60194 0.00028 3.14062 -3.14145 -0.00116 0.00093 3.14122 2.08489 0.00518 -2.07452 -1.05752 -3.13724 1.06626 -3.13973 0.00358 0.00309 -3.13679 -0.00139 -3.14099 3.13897 -0.00063 1.04340 -3.13576 -1.02777 -2.09692 0.00710 2.11510 3.13974 -0.00357 -0.00311 3.13677 0.00137 3.14101 -3.13895 0.00069 3.13535 -1.04383 1.02734 -0.00755 2.09646 -2.11556 3.07923 -0.06434 -0.00069 3.13893 -3.07923 0.06430 0.00069 -3.13896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000658 0.000083 0.004246 0.001162 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.989687e-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 R25 R26 R27 1 1 2 3 3 4 4 4 5 5 5 6 6 6 8 8 9 10 11 11 11 12 12 12 14 14 14 8 13 13 7 15 13 14 24 7 9 11 7 10 12 9 10 16 17 18 19 20 21 22 23 25 26 27 1.4253 1.4384 1.2503 1.3976 1.2075 1.3726 1.4658 1.0202 1.4265 1.4121 1.5141 1.4265 1.4121 1.5141 1.4075 1.4075 1.0942 1.0942 1.1059 1.102 1.106 1.102 1.1059 1.106 1.1054 1.1014 1.1055 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0002|-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 = 0.0001|-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 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 13 13 14 7 7 9 7 7 10 3 3 5 1 1 9 5 5 8 6 6 8 5 5 5 18 18 19 6 6 6 21 21 22 1 1 2 4 4 4 25 25 26 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 14 24 24 9 11 11 10 12 12 5 6 6 9 10 10 8 16 16 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 4 4 25 26 27 26 27 27 117.7765 122.115 117.2823 120.6026 117.8249 120.7356 121.4395 117.8249 120.7357 121.4394 118.7051 118.705 122.5899 119.0785 119.0746 121.7545 120.0028 120.4355 119.5616 120.0028 120.4362 119.561 111.2261 111.0722 111.3511 108.1871 106.5359 108.2861 111.0724 111.2253 111.3519 108.1865 108.2867 106.5358 124.5148 107.5542 127.9311 111.2228 108.0113 111.2546 108.6647 108.9653 108.6499 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 7 3 15 18 -1 179.9914 -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 13 13 8 8 14 14 24 24 13 13 13 24 24 24 9 9 11 11 7 7 11 11 7 7 7 9 9 9 10 10 12 12 7 7 12 12 7 7 7 10 10 10 1 1 10 10 1 1 9 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 9 9 9 9 11 11 11 11 11 11 7 7 7 7 10 10 10 10 12 12 12 12 12 12 9 9 9 9 10 10 10 9 10 2 4 1 2 1 2 25 26 27 25 26 27 3 6 3 6 8 16 8 16 18 19 20 18 19 20 3 5 3 5 8 17 8 17 21 22 23 21 22 23 5 16 5 16 6 17 6 91.6673 -91.7665 -0.0193 179.9987 -180.0489 -0.0301 0.0083 180.0271 119.4958 0.3348 -118.8268 -60.5632 -179.7242 61.1141 -179.8947 0.1842 0.1836 -179.7375 -0.0749 -179.9674 179.8462 -0.0463 59.6949 -179.7421 -58.9683 -120.224 0.339 121.1128 179.8951 -0.1838 -0.1855 179.7355 0.0741 179.9684 -179.8446 0.0497 179.7153 -59.7228 58.9403 -0.3683 120.1935 -121.1434 176.4421 -3.6644 -0.0284 179.8651 -176.4418 3.663 0.0288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 192.1298999999999 AuxInfo=1/0/N:11,12,15,14,9,10,5,6,8,7,13,3,4,2,1/E:(1,2)(5,6)(7,8)/CRV:3.1,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:27OO1N2NC3C3C3C3C3C3CCC3CC1HHHHHHHHHHHH/rB:;;;;;s3s5s6;s1;s5s8;s6s8;s5;s6;s1s2s4;s4;s3;s9;s10;s11;s11;s11;s12;s12;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311526 0.000000 5.559540 6.248904 0.000000 2.235871 2.342205 7.680793 0.000000 3.677307 4.510143 2.435991 5.727521 0.000000 3.677269 4.510853 2.435992 5.727467 2.475557 0.000000 4.155102 4.952571 1.405094 6.281444 1.418567 1.418569 0.000000 1.405816 2.749079 4.158653 3.553771 2.403769 2.403770 2.753564 0.000000 2.402771 3.424575 3.708021 4.380005 1.400273 2.836729 2.427498 1.395416 0.000000 2.402715 3.425496 3.708021 4.379934 2.836729 1.400272 2.427498 1.395419 2.458545 0.000000 4.908265 5.598177 2.869561 6.817797 1.490770 3.840273 2.530316 3.776749 2.507549 4.327474 0.000000 4.908209 5.599336 2.869560 6.817703 3.840273 1.490770 2.530317 3.776752 4.327474 2.507549 5.059589 0.000000 1.409680 1.208008 6.418388 1.379422 4.532149 4.532438 5.036503 2.411123 3.258518 3.258914 5.678751 5.679218 0.000000 3.642851 2.911283 8.887310 1.476365 6.946329 6.946814 7.510584 4.862676 5.622177 5.622768 7.969909 7.970767 2.475468 0.000000 6.730443 7.359680 1.171215 8.848524 3.495768 3.495772 2.576308 5.329868 4.828638 4.828639 3.574732 3.574736 7.576620 10.040690 0.000000 2.624511 3.529424 4.604472 4.230579 2.173886 3.924211 3.426642 2.157729 1.087992 3.432787 2.739844 5.414956 3.290985 5.392105 5.665978 0.000000 2.624413 3.530995 4.604475 4.230444 3.924210 2.173890 3.426645 2.157727 3.432784 1.087992 5.414956 2.739852 3.291669 5.393184 5.665986 4.311611 0.000000 5.606764 5.917112 2.855441 7.426551 2.151683 4.193040 2.851840 4.422487 3.241217 4.834077 1.101813 5.261668 6.205167 8.473181 3.344534 3.505629 5.903162 0.000000 4.912405 5.564116 3.957912 6.613075 2.167694 4.642480 3.459008 4.020508 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5.974501 5.974505 6.526930 3.746177 4.598144 4.598146 7.088178 7.088182 2.051527 2.170701 9.131520 4.427501 4.427493 7.793467 6.843117 7.769270 6.843115 7.793203 7.769553 0.000000 4.291946 3.688186 9.574744 2.131553 7.797534 7.505075 8.212825 5.555711 6.491940 6.143892 8.937725 8.410943 3.214096 1.105432 10.758748 6.374289 5.734968 9.430612 8.721134 9.770964 7.989410 8.916865 9.276638 2.575508 0.000000 3.935929 2.472749 8.711439 2.088034 6.891599 6.890939 7.404541 4.954360 5.663676 5.662879 7.905410 7.904216 2.538648 1.101398 9.860522 5.493635 5.492192 8.248502 7.660729 8.849755 7.659269 8.246951 8.848816 3.019386 1.792858 0.000000 4.289990 3.682024 9.569519 2.131991 7.498590 7.794863 8.207983 5.552232 6.137705 6.490289 8.402770 8.936371 3.210690 1.105492 10.753270 5.727260 6.374884 8.908415 7.980123 9.268819 8.721528 9.428130 9.769962 2.578966 1.799558 1.792741 0.000000 1.3987737 0.2869849 0.2544794 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 5884 LenP2D= 19689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.01D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -685.114751209907 -685.080471784350 0.034279425557 -685.306012853298 -0.225541068948 -685.265224922349 0.040787930949 -685.374382012880 -0.109157090532 -685.405368151369 -0.030986138489 -685.405807998741 -0.000439847372 -685.406068656859 -0.000260658119 -685.406079427646 -0.000010770787 -685.406081075895 -0.000001648249 -685.405989999945 0.000091075950 -685.405990297052 -0.000000297107 -685.405990289371 0.000000007681 -685.405990371326 -0.000000081955 -685.405990376077 -0.000000004751 -685.405990376313 -0.000000000236 -685.405990376376 -0.000000000063 -685.405990376380 -0.000000000004 -685.405990376 18 6.827849113301e+02 -3.449184362607e+03 1.155525208248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.13034257e+00 -6.57832383e-04 -9.15392951e-01 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001064616 -0.000011104 -0.014817779 -0.009614938 0.000056242 0.063211262 0.075568697 -0.000009965 -0.011565672 0.010094571 -0.000019180 0.022227599 -0.002430413 0.002671754 0.001394205 -0.002434652 -0.002670076 0.001392171 -0.003709561 -0.000000749 0.000288671 0.006434520 -0.000005729 -0.005088946 -0.001719226 -0.003159324 0.000618808 -0.001720554 0.003162625 0.000614828 -0.007898909 0.010865052 0.001679460 -0.007901366 -0.010862557 0.001680409 0.022665443 -0.000061887 -0.058997591 -0.000231840 0.000007166 -0.001484736 -0.070011486 0.000009307 0.010595059 0.001511528 0.002916667 -0.000930754 0.001511533 -0.002917116 -0.000930270 -0.002793645 -0.000062104 0.002004958 0.003666804 0.000299537 -0.000659080 -0.003509298 -0.000017720 -0.001343640 0.003667076 -0.000300983 -0.000658312 -0.002793268 0.000060951 0.002007578 -0.003509232 0.000020571 -0.001340907 -0.005307095 0.000003960 -0.003751935 0.001600096 -0.000598903 -0.000032895 -0.003823513 0.000012435 -0.006097711 0.001624113 0.000611131 -0.000014779 0.075568697 0.015895947 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -685.415042457005 -685.415091699213 -0.000049242208 -685.415080331784 0.000011367429 -685.415094282935 -0.000013951151 -685.415094702281 -0.000000419346 -685.415094743463 -0.000000041183 -685.415094746809 -0.000000003346 -685.415094747377 -0.000000000568 -685.415094747523 -0.000000000146 -685.415094747516 0.000000000008 -685.415094748 10 6.821681113784e+02 -3.430818090090e+03 1.146761882642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810831 -18.754159 -14.042922 -14.039463 -10.054522 -9.978956 -9.970117 -9.950348 -9.941384 -9.940514 -9.940490 -9.920064 -9.920048 -9.903020 -9.903014 -1.016004 -0.941802 -0.888983 -0.864538 -0.799968 -0.731084 -0.720429 -0.669107 -0.657344 -0.636018 -0.600305 -0.552363 -0.545637 -0.527843 -0.498227 -0.465725 -0.438555 -0.420423 -0.413053 -0.402857 -0.396992 -0.382593 -0.382016 -0.377018 -0.376194 -0.368506 -0.355875 -0.350791 -0.346620 -0.339242 -0.338604 -0.303490 -0.303333 -0.262771 -0.255405 -0.241042 -0.233666 -0.229807 -0.222167 -0.074074 -0.049285 -0.023312 -0.012516 0.008179 0.043724 0.066441 0.078056 0.090119 0.093226 0.094267 0.104160 0.126695 0.132613 0.136418 0.138481 0.152855 0.156345 0.160897 0.167195 0.169657 0.170354 0.174009 0.179636 0.211695 0.216791 0.216849 0.226980 0.227028 0.231162 0.247081 0.248801 0.249388 0.255509 0.263983 0.282898 0.301212 0.302103 0.315484 0.325268 0.339337 0.343451 0.353767 0.367532 0.374037 0.374252 0.388303 0.403192 0.407488 0.416355 0.419045 0.435315 0.448938 0.449065 0.467080 0.470114 0.485555 0.519792 0.529033 0.546766 0.560613 0.562022 0.584039 0.600803 0.611740 0.637843 0.665079 0.673334 0.679103 0.691119 0.734894 0.736220 0.766986 0.788949 0.827554 0.831819 0.840368 0.875419 0.887829 0.901995 0.914416 0.925682 0.937956 0.963773 1.013804 1.014932 1.046003 1.055202 1.056002 1.064462 1.075128 1.088578 1.093223 1.109874 1.137328 1.189774 1.235469 1.245494 1.291975 1.311462 1.344291 1.363706 1.412256 1.658377 1.756471 22.279741 22.343122 22.426780 22.512689 22.532588 22.573773 22.625540 22.625663 22.656159 22.697451 22.781913 31.449055 31.480933 41.525252 41.546415 29.115650 29.117478 22.046455 22.038811 15.960202 15.956611 15.954516 15.958701 15.958276 15.954032 15.956496 15.952612 15.954266 15.955545 15.956039 2.432160 2.748854 2.105287 2.060634 1.650923 1.520208 1.791184 1.666942 1.495754 1.505092 1.756658 1.761213 1.468510 1.688584 1.445317 1.283511 1.636976 1.194810 1.807513 1.124108 1.479830 1.600887 1.250952 0.980135 1.353367 1.324019 1.640124 1.290353 1.316349 1.359961 1.529437 1.571566 1.467690 2.386198 1.551121 2.297005 1.271802 1.864200 1.569131 1.531329 1.462670 1.655435 2.412758 1.747634 1.928398 1.726226 1.624482 1.198267 1.022372 1.566103 1.558178 1.113575 1.417703 1.120495 1.159424 1.142767 1.347900 0.954501 0.893935 2.273940 1.213842 1.082105 2.078755 1.915622 1.444085 1.045950 1.175682 1.392154 1.380846 1.233671 1.398509 1.180066 1.129967 1.571873 1.909227 1.454299 1.285997 1.527788 2.271867 2.390121 2.415198 1.825962 1.947462 1.652464 1.671655 2.030761 1.626332 2.216417 2.137090 1.962949 1.589939 1.884235 2.022803 2.271943 2.220107 2.197244 2.242912 2.034186 2.187436 2.597538 2.684613 2.391137 2.220640 3.077523 2.468367 2.013020 2.166075 2.738135 2.434716 2.385895 2.043040 2.397642 2.859527 2.612415 3.984557 3.047109 2.925241 2.956145 2.943890 3.020254 2.757014 2.689278 2.935340 2.846121 3.013871 2.526322 2.731915 2.532860 2.667384 2.541036 2.592208 2.824327 2.601281 2.949437 2.783294 2.751913 2.892798 2.714698 2.631806 3.894401 3.735395 2.964162 5.106085 5.391708 57.410568 57.397031 57.401629 57.407428 57.393653 57.415027 57.396857 57.391807 57.397175 57.392186 57.385259 80.073914 80.070849 105.844012 105.844617 6.821681113784D+02 PT669.800S 2017-10-16T20:20:15.000+02:00 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 26 27 O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.349455 -0.220478 -0.041707 -0.383744 0.438201 0.438208 0.030950 0.475622 -0.593694 -0.593753 -0.821594 -0.821595 0.257073 -0.607209 -0.262359 0.268166 0.268179 0.248163 0.233628 0.245331 0.233625 0.248168 0.245327 0.332831 0.230996 0.269950 0.231171 0.00000 -9.97896 -9.97012 -9.95035 -9.94138 -9.94051 -9.94049 -9.92006 -9.92005 -9.90302 -9.90301 -1.01600 -0.94180 -0.88898 -0.86454 -0.79997 -0.73108 -0.72043 -0.66911 -0.65734 -0.63602 -0.60030 -0.55236 -0.54564 -0.52784 -0.49823 -0.46573 -0.43855 -0.42042 -0.41305 -0.40286 -0.39699 -0.38259 -0.38202 -0.37702 -0.37619 -0.36851 -0.35587 -0.35079 -0.34662 -0.33924 -0.33860 -0.30349 -0.30333 -0.26277 -0.25541 -0.24104 -0.23367 -0.22981 -0.22217 -0.07407 -0.04929 -0.02331 -0.01252 0.00818 0.04372 0.06644 0.07806 0.09012 0.09323 0.09427 0.10416 0.12669 0.13261 0.13642 0.13848 0.15285 0.15635 0.16090 0.16720 0.16966 0.17035 0.17401 0.17964 0.21170 0.21679 0.21685 0.22698 0.22703 0.23116 0.24708 0.24880 0.24939 0.25551 0.26398 0.28290 0.30121 0.30210 0.31548 0.32527 0.33934 0.34345 0.35377 0.36753 0.37404 0.37425 0.38830 0.40319 0.40749 0.41636 0.41904 0.43531 0.44894 0.44906 0.46708 0.47011 0.48555 0.51979 0.52903 0.54677 0.56061 0.56202 0.58404 0.60080 0.61174 0.63784 0.66508 0.67333 0.67910 0.69112 0.73489 0.73622 0.76699 0.78895 0.82755 0.83182 0.84037 0.87542 0.88783 0.90200 0.91442 0.92568 0.93796 0.96377 1.01380 1.01493 1.04600 1.05520 1.05600 1.06446 1.07513 1.08858 1.09322 1.10987 1.13733 1.18977 1.23547 1.24549 1.29198 1.31146 1.34429 1.36371 1.41226 1.65838 1.75647 22.27974 22.34312 22.42678 22.51269 22.53259 22.57377 22.62554 22.62566 22.65616 22.69745 22.78191 31.44906 31.48093 41.52525 41.54642 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13231 0.85939 0.94080 0.90518 0.98235 1.31504 1.14352 0.20934 0.49708 0.37737 1.13253 0.85917 0.97600 0.84825 1.26581 1.07680 1.03934 0.42110 0.40100 0.23232 1.15935 0.83075 0.86426 0.55511 1.04622 1.03002 1.00754 -0.13503 0.36047 0.35799 1.15908 0.83132 0.82049 0.68607 0.94200 1.20421 0.98323 0.08641 0.48880 0.16926 1.17441 0.81392 0.76041 0.38251 0.91361 0.89995 0.76075 -0.13073 -0.17776 0.19635 1.17441 0.81392 0.76041 0.38250 0.91362 0.89994 0.76075 -0.13068 -0.17781 0.19636 1.17427 0.81394 0.75293 0.37577 0.79030 0.95320 0.86729 0.05135 -0.03559 0.20560 1.17445 0.81397 0.77478 0.30946 0.74536 0.96418 0.81792 -0.06735 -0.16803 0.17763 1.17434 0.81400 0.74977 0.56904 0.91386 0.92909 0.78927 0.15170 0.22964 0.24599 1.17434 0.81400 0.74977 0.56906 0.91385 0.92911 0.78927 0.15174 0.22968 0.24600 1.17418 0.81433 0.72238 0.73348 0.92798 0.87696 0.93313 0.22229 0.16901 0.22998 1.17418 0.81433 0.72238 0.73348 0.92795 0.87699 0.93313 0.22225 0.16905 0.22998 1.17456 0.81441 0.80069 0.13502 0.83645 0.78585 0.83599 0.09421 0.15760 0.09404 1.17424 0.81446 0.73219 0.69751 0.82746 0.95307 0.91037 0.11021 0.20416 0.17760 1.17604 0.81266 0.87908 0.95050 0.94863 0.52370 0.55716 0.21424 0.07200 0.09005 0.51181 0.22742 0.51181 0.22741 0.50528 0.24686 0.51137 0.25900 0.50554 0.25006 0.51137 0.25901 0.50527 0.24686 0.50555 0.25006 0.49001 0.17568 0.51114 0.25707 0.50475 0.22299 0.51112 0.25694 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 26 27 O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.362401 -0.252322 -0.076665 -0.370871 0.406587 0.406598 0.050923 0.457630 -0.566713 -0.566825 -0.803699 -0.803700 0.271187 -0.601271 -0.224060 0.260767 0.260781 0.247861 0.229631 0.244391 0.229625 0.247863 0.244391 0.334305 0.231797 0.272256 0.231932 0.00000 2.09498982e+00 -8.59163522e-04 -9.75258505e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3249 -0.0022 -2.4789 5.8736 -88.4183 -77.2840 -93.1738 0.0007 -3.0901 -0.0058 -2.1263 9.0080 -6.8817 0.0007 -3.0901 -0.0058 283.5358 0.0332 -10.9485 -15.6267 -0.0377 -35.5604 -6.6381 -0.0065 -3.1619 0.0025 -4682.6193 -869.3793 -262.8515 -0.1752 31.6741 -0.0617 -0.0432 -65.9457 -0.0753 -874.3198 -790.6444 -201.0657 0.0229 -15.4341 -0.1222 0 -685.4150947 8.645E-9 1.452E-4 -1.5808177,6.6972293,-5.1164116,0.0005251,-2.2973794,-0.0043187 C01 [X(C11H12N2O2)] 2.0949898 -0.0008592 -0.9752585 @ 0.000205122 -0.000019821 -0.000409080 -0.000059700 -0.000020890 -0.000034962 -0.000643428 0.000001343 0.000130950 -0.000187761 -0.000007738 0.000023993 0.000091733 -0.000152427 0.000010496 0.000090671 0.000153035 0.000011110 -0.000081858 -0.000001324 -0.000046908 -0.000342107 -0.000000608 0.000164677 0.000069007 0.000083087 -0.000005803 0.000067461 -0.000083090 -0.000009311 -0.000050501 0.000058754 -0.000030703 -0.000050649 -0.000058622 -0.000029914 0.000368735 0.000053348 0.000394017 -0.000145950 -0.000006823 -0.000071550 0.000646152 -0.000000697 -0.000125433 -0.000012261 -0.000035747 0.000017280 -0.000012019 0.000035964 0.000016863 0.000038262 0.000005776 0.000003190 -0.000040480 -0.000005356 0.000003351 0.000022760 0.000000744 0.000014077 -0.000040387 0.000005225 0.000003487 0.000037783 -0.000005607 0.000002650 0.000023097 -0.000001080 0.000013440 0.000053632 0.000004355 -0.000036728 -0.000018028 -0.000024391 -0.000002811 -0.000008569 0.000002352 0.000006620 -0.000020714 0.000020237 -0.000012998 192.1298999999999 AuxInfo=1/0/N:11,12,15,14,9,10,5,6,8,7,13,3,4,2,1/E:(1,2)(5,6)(7,8)/CRV:3.1,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:27OO1N2NC3C3C3C3C3C3CCC3CC1HHHHHHHHHHHH/rB:;;;;;s3s5s6;s1;s5s8;s6s8;s5;s6;s1s2s4;s4;s3;s9;s10;s11;s11;s11;s12;s12;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000182696 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:11,12,15,14,9,10,5,6,8,7,13,3,4,2,1/E:(1,2)(5,6)(7,8)/CRV:3.1,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:27OO1N2NC3C3C3C3C3C3CCC3CC1HHHHHHHHHHHH/rB:;;;;;s3s5s6;s1;s5s8;s6s8;s5;s6;s1s2s4;s4;s3;s9;s10;s11;s11;s11;s12;s12;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23229.inp" -scrdir="/scratch/" chk=000182696-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 000182696 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000643 0.000145 0.014408 0.004624 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.756931e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 916.4729540432 174 408 174 54 54 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 27 27 27 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 0 0 192.1298999999999 AuxInfo=1/0/N:11,12,15,14,9,10,5,6,8,7,13,3,4,2,1/E:(1,2)(5,6)(7,8)/CRV:3.1,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:27OO1N2NC3C3C3C3C3C3CCC3CC1HHHHHHHHHHHH/rB:;;;;;s3s5s6;s1;s5s8;s6s8;s5;s6;s1s2s4;s4;s3;s9;s10;s11;s11;s11;s12;s12;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.381179 0.000000 5.603383 6.257928 0.000000 2.268019 2.357338 7.723189 0.000000 3.736728 4.559952 2.429696 5.793442 0.000000 3.736696 4.561249 2.429694 5.793766 2.502430 0.000000 4.205991 4.983396 1.397594 6.335517 1.426531 1.426529 0.000000 1.425345 2.820506 4.179657 3.596825 2.441831 2.441832 2.782064 0.000000 2.441829 3.489609 3.704655 4.439241 1.412082 2.854399 2.430941 1.407460 0.000000 2.441778 3.491267 3.704656 4.439652 2.854398 1.412085 2.430941 1.407459 2.459054 0.000000 4.993849 5.663907 2.872603 6.908218 1.514077 3.883268 2.556393 3.840049 2.552794 4.368347 0.000000 4.993799 5.666019 2.872603 6.908764 3.883270 1.514078 2.556394 3.840049 4.368347 2.552795 5.109971 0.000000 1.438372 1.250260 6.446665 1.372609 4.586498 4.587063 5.077645 2.451812 3.309145 3.309909 5.756387 5.757295 0.000000 3.675963 2.931530 8.920197 1.465760 7.008695 7.009662 7.558889 4.911221 5.684656 5.685822 8.054598 8.056303 2.484284 0.000000 6.810819 7.394881 1.207537 8.924601 3.520160 3.520175 2.605132 5.387195 4.860294 4.860306 3.588978 3.589013 7.637778 10.104273 0.000000 2.657263 3.607504 4.603884 4.294317 2.181012 3.948307 3.433805 2.167479 1.094245 3.441209 2.778058 5.462346 3.346964 5.463860 5.698003 0.000000 2.657172 3.610335 4.603891 4.295058 3.948308 2.181022 3.433811 2.167473 3.441206 1.094247 5.462346 2.778069 3.348292 5.465994 5.698028 4.328711 0.000000 5.682223 5.957085 2.860314 7.492323 2.174366 4.231699 2.877283 4.483954 3.285174 4.872712 1.105895 5.304275 6.264654 8.533116 3.352917 3.547262 5.948186 0.000000 4.969781 5.617343 3.959429 6.682189 2.169446 4.670967 3.471099 4.056303 2.652705 4.883818 1.101956 6.012979 5.647388 7.770442 4.685917 2.417508 5.953468 1.788306 0.000000 5.666473 6.612114 2.849911 7.698213 2.175982 4.232739 2.874467 4.490590 3.291637 4.877254 1.105960 5.304645 6.592570 8.922646 3.338722 3.556159 5.953752 1.772672 1.789479 0.000000 4.969709 5.620402 3.959428 6.683011 4.670969 2.169449 3.471100 4.056305 4.883821 2.652709 6.012981 1.101956 5.648733 7.772931 4.685950 5.953472 2.417523 6.261931 6.837929 6.262528 0.000000 5.681971 5.958832 2.860688 7.492539 4.231811 2.174359 2.877459 4.483815 4.872692 3.284995 5.304477 1.105897 6.265224 8.534425 3.353420 5.948157 3.546995 5.266839 6.262015 5.557595 1.788302 0.000000 5.666641 6.614074 2.849539 7.698950 4.232631 2.175990 2.874295 4.490728 4.877275 3.291817 5.304445 1.105958 6.593563 8.924447 3.338298 5.953777 3.556445 5.557020 6.262444 5.267163 1.789483 1.772671 0.000000 2.321068 3.223191 7.924184 1.020244 5.974501 5.974504 6.526930 3.746177 4.598144 4.598146 7.088178 7.088182 2.051528 2.170701 9.131521 4.427501 4.427493 7.793468 6.843117 7.769271 6.843115 7.793203 7.769553 0.000000 4.291946 3.688186 9.574744 2.131552 7.797533 7.505074 8.212825 5.555710 6.491940 6.143891 8.937725 8.410942 3.214096 1.105431 10.758749 6.374289 5.734968 9.430612 8.721134 9.770964 7.989410 8.916865 9.276638 2.575508 0.000000 3.935929 2.472748 8.711439 2.088033 6.891599 6.890938 7.404540 4.954359 5.663675 5.662878 7.905410 7.904215 2.538647 1.101398 9.860523 5.493635 5.492192 8.248502 7.660729 8.849754 7.659269 8.246950 8.848815 3.019385 1.792857 0.000000 4.289990 3.682024 9.569519 2.131991 7.498590 7.794863 8.207983 5.552232 6.137705 6.490289 8.402770 8.936371 3.210690 1.105492 10.753271 5.727260 6.374885 8.908415 7.980123 9.268819 8.721529 9.428130 9.769962 2.578966 1.799558 1.792740 0.000000 C11H12N2O2 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 0 0 192.1298999999999 AuxInfo=1/0/N:11,12,15,14,9,10,5,6,8,7,13,3,4,2,1/E:(1,2)(5,6)(7,8)/CRV:3.1,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:27OO1N2NC3C3C3C3C3C3CCC3CC1HHHHHHHHHHHH/rB:;;;;;s3s5s6;s1;s5s8;s6s8;s5;s6;s1s2s4;s4;s3;s9;s10;s11;s11;s11;s12;s12;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3987733 0.2869849 0.2544794 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 5884 LenP2D= 19689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.01D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -685.128049200452 -685.028301025834 0.099748174618 -685.295814432699 -0.267513406865 -685.284378311557 0.011436121142 -685.371855060838 -0.087476749281 -685.413769846930 -0.041914786092 -685.414659416229 -0.000889569299 -685.415101350091 -0.000441933862 -685.415143316940 -0.000041966849 -685.415154234557 -0.000010917617 -685.415091557762 0.000062676795 -685.415091380488 0.000000177274 -685.415091906787 -0.000000526299 -685.415091953679 -0.000000046892 -685.415091999591 -0.000000045912 -685.415092000192 -0.000000000601 -685.415092000334 -0.000000000142 -685.415092000356 -0.000000000022 -685.415092000368 -0.000000000012 -685.415092000 19 6.821681473504e+02 -3.430818106459e+03 1.146761913065e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595613. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.71D-15 1.19D-09 XBig12= 4.01D+02 1.38D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.71D-15 1.19D-09 XBig12= 1.65D+02 3.18D+00. 81 vectors produced by pass 2 Test12= 7.71D-15 1.19D-09 XBig12= 1.45D+00 1.50D-01. 81 vectors produced by pass 3 Test12= 7.71D-15 1.19D-09 XBig12= 1.78D-03 7.48D-03. 59 vectors produced by pass 4 Test12= 7.71D-15 1.19D-09 XBig12= 4.12D-07 1.22D-04. 13 vectors produced by pass 5 Test12= 7.71D-15 1.19D-09 XBig12= 5.09D-11 8.52D-07. 1 vectors produced by pass 6 Test12= 7.71D-15 1.19D-09 XBig12= 3.94D-15 6.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 397 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.660 -0.003 129.662 -15.706 0.008 86.763 372.371 -0.038 231.134 -50.258 0.044 164.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1160.900S 2017-10-16T20:25:15.000+02:00 -18.81083 -18.75417 -14.04292 -14.03946 -10.05453 -9.97895 -9.97011 -9.95035 -9.94139 -9.94051 -9.94049 -9.92006 -9.92004 -9.90302 -9.90301 -1.01601 -0.94180 -0.88898 -0.86454 -0.79997 -0.73108 -0.72043 -0.66911 -0.65734 -0.63602 -0.60030 -0.55236 -0.54563 -0.52784 -0.49823 -0.46572 -0.43856 -0.42043 -0.41305 -0.40286 -0.39699 -0.38259 -0.38201 -0.37702 -0.37620 -0.36851 -0.35588 -0.35079 -0.34662 -0.33924 -0.33860 -0.30349 -0.30333 -0.26277 -0.25540 -0.24105 -0.23366 -0.22981 -0.22216 -0.07407 -0.04928 -0.02331 -0.01252 0.00818 0.04373 0.06644 0.07806 0.09012 0.09323 0.09427 0.10416 0.12670 0.13261 0.13642 0.13848 0.15286 0.15635 0.16090 0.16720 0.16966 0.17035 0.17402 0.17964 0.21170 0.21680 0.21685 0.22698 0.22703 0.23117 0.24709 0.24881 0.24939 0.25553 0.26398 0.28290 0.30123 0.30211 0.31549 0.32527 0.33934 0.34345 0.35377 0.36754 0.37404 0.37425 0.38832 0.40321 0.40749 0.41637 0.41905 0.43533 0.44894 0.44907 0.46709 0.47011 0.48557 0.51980 0.52904 0.54677 0.56061 0.56203 0.58404 0.60080 0.61175 0.63785 0.66508 0.67333 0.67910 0.69112 0.73488 0.73623 0.76699 0.78894 0.82755 0.83182 0.84037 0.87542 0.88783 0.90200 0.91442 0.92570 0.93796 0.96378 1.01380 1.01494 1.04600 1.05521 1.05600 1.06446 1.07513 1.08858 1.09323 1.10988 1.13734 1.18978 1.23547 1.24549 1.29198 1.31147 1.34429 1.36371 1.41226 1.65837 1.75648 22.27975 22.34312 22.42678 22.51269 22.53259 22.57378 22.62554 22.62566 22.65616 22.69746 22.78192 31.44905 31.48094 41.52525 41.54641 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 26 27 O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.362418 -0.252320 -0.076668 -0.370872 0.406596 0.406608 0.050934 0.457780 -0.566779 -0.566889 -0.803702 -0.803704 0.271162 -0.601282 -0.224063 0.260768 0.260782 0.247861 0.229629 0.244392 0.229623 0.247864 0.244392 0.334307 0.231801 0.272262 0.231937 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C C C C C C C C C -0.362418 -0.252320 -0.076668 -0.036565 0.406596 0.406608 0.050934 0.457780 -0.306011 -0.306108 -0.081820 -0.081824 0.271162 0.134718 -0.224063 0.00000 2.07393780e+00 -1.20817582e-03 -1.01944163e+00 2.17660365e+02 -2.75410463e-03 1.29662023e+02 -1.57064975e+01 7.81202990e-03 8.67626799e+01 -40.5724 -9.6160 -1.1983 -0.0003 0.0004 0.0007 4.2280 42.2212 52.4829 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 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|A|A|A|A|A|A -40.4641 42.2005 52.4683 95.9061 106.9329 122.5068 124.4176 141.4532 155.0734 188.0408 225.2207 233.7835 266.4679 278.0653 295.8842 333.1518 411.0992 460.7240 480.3102 501.8938 518.5822 571.9476 590.0284 608.7107 615.9523 678.4680 684.6018 714.6740 746.0346 850.0994 879.2382 898.8782 957.3147 959.3120 1015.3169 1046.1114 1046.8977 1047.2781 1067.0671 1126.9706 1128.3948 1149.1203 1174.3558 1197.1820 1237.1993 1312.6173 1367.8034 1404.4373 1405.2947 1428.7892 1429.7103 1432.9283 1459.6899 1465.2945 1465.6966 1481.8910 1483.4577 1485.1934 1514.3751 1596.4431 1611.5049 1711.0654 2038.2477 2982.9735 2984.3998 2984.7714 3061.0162 3061.0647 3061.9624 3100.4669 3100.8031 3115.2380 3158.9606 3161.4745 3575.7931 5.3477 4.3292 6.3959 1.1132 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