Gaussian 09 GINC-KIMIK2030 CBGUSER 000239419 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:18,16,15,13,14,12,10,9,11,8,17,6,4,3,5,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:30OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s3;s4;s5;s6;s9;s11s13;s10;s12s15;s1s2;s17;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2630.inp" -scrdir="/scratch/" chk=000239419.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239419 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 16 16 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 18 18 18 7 17 17 4 5 9 6 10 7 11 8 12 8 19 13 20 15 21 14 22 16 23 14 24 25 16 26 27 18 28 29 30 1.398 1.396 1.2004 1.4589 1.4154 1.4205 1.4165 1.4196 1.4549 1.4172 1.4448 1.4208 1.3568 1.0935 1.3821 1.091 1.3817 1.0913 1.3816 1.0915 1.381 1.0896 1.4133 1.0896 1.0882 1.4137 1.0883 1.0891 1.4885 1.1023 1.1018 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 A51 A52 7 4 4 5 3 3 6 3 3 7 4 4 8 1 1 5 6 6 7 3 3 13 4 4 15 5 5 14 6 6 16 9 9 14 11 11 13 10 10 16 12 12 15 1 1 2 17 17 17 28 28 29 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 5 9 9 6 10 10 7 11 11 8 12 12 5 8 8 7 19 19 13 20 20 15 21 21 14 22 22 16 23 23 14 24 24 13 25 25 16 26 26 15 27 27 2 18 18 28 29 30 29 30 30 124.3297 119.8064 122.0035 118.1901 119.5718 121.7638 118.6643 117.8644 120.2993 121.8363 120.2222 119.6877 120.0902 110.9292 125.7624 123.3084 119.2268 118.451 122.3222 120.9198 119.0114 120.0688 120.9358 119.0674 119.9968 120.285 118.6245 121.0905 120.4209 118.9887 120.5904 120.4477 120.33 119.2223 119.8582 120.6665 119.4753 120.1653 120.5119 119.3228 120.126 120.5458 119.3282 123.5575 106.582 129.8605 111.6217 110.7814 111.6295 108.0557 106.4943 108.0594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 17 17 7 7 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 8 8 1 1 5 5 3 3 20 20 4 4 21 21 5 5 22 22 6 6 23 23 9 9 24 24 10 10 26 26 1 1 1 2 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 7 7 17 17 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 8 8 8 8 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 18 18 5 8 2 18 6 10 6 10 7 11 7 11 13 20 13 20 8 12 8 12 15 21 15 21 1 8 1 8 14 22 14 22 7 19 7 19 16 23 16 23 6 19 6 19 14 24 14 24 16 26 16 26 13 25 13 25 15 27 15 27 11 25 11 25 12 27 12 27 28 29 30 28 29 30 -179.9606 0.0482 -0.002 179.9981 -0.0016 179.9996 179.9997 0.0009 0.0036 -179.9927 -179.9977 0.006 179.994 -0.0054 -0.0047 179.9959 0.0041 -179.9936 -179.9971 0.0052 179.9963 -0.0037 -0.0025 179.9976 179.9998 -0.0087 -0.004 179.9875 -0.0022 179.9975 -179.9983 0.0014 -0.0088 179.9911 179.9889 -0.0112 -0.0033 179.9962 179.999 -0.0015 -179.9985 0.0015 0.0113 -179.9887 -0.0006 179.9992 179.9989 -0.0013 -0.0022 179.997 179.9977 -0.003 -0.0031 179.9945 179.9972 -0.0052 -0.0015 179.9974 179.999 -0.0021 0.0045 -179.9931 -179.9953 0.0071 0.0042 -179.9947 -179.995 0.006 -59.6461 179.8885 59.413 120.354 -0.1114 -120.5868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7969 LenP2D= 26580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.36D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00917 0.01118 0.01547 0.01580 0.01681 0.01718 0.01727 0.01743 0.01743 0.01770 0.01953 0.01976 0.01997 0.02002 0.02011 0.02028 0.02079 0.02085 0.02113 0.02116 0.02145 0.02152 0.02210 0.02216 0.02249 0.07534 0.07559 0.13904 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16032 0.16131 0.21957 0.22002 0.22428 0.22540 0.23307 0.23820 0.24495 0.24551 0.25000 0.25000 0.25024 0.25513 0.33213 0.33424 0.33429 0.33621 0.34148 0.34636 0.34675 0.34704 0.34859 0.34861 0.34900 0.34938 0.35016 0.35020 0.36160 0.36644 0.39229 0.39846 0.40033 0.40165 0.41531 0.42238 0.42753 0.43042 0.43233 0.45862 0.47138 0.47184 0.48320 0.48646 0.51041 0.69272 0.93486 RFO step: Lambda=-2.93524223D-05 EMin= 9.17193150D-03 1 2 3 0.00132503 0.00000209 0.00000000 0.00000129 0.00000032 0.00000032 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 R28 R29 R30 R31 R32 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 A46 A47 A48 A49 A50 A51 A52 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.69707 2.68057 2.35578 2.76955 2.72560 2.70061 2.72301 2.69928 2.74807 2.70012 2.73007 2.70275 2.61351 2.06106 2.64834 2.06764 2.65018 2.06834 2.64632 2.06509 2.64523 2.07184 2.69023 2.07053 2.07049 2.69307 2.07067 2.07016 2.85838 2.08609 2.07740 2.08599 2.19257 2.09053 2.13614 2.05652 2.07216 2.14885 2.06218 2.07366 2.09376 2.11577 2.10756 2.08965 2.08597 1.96634 2.18689 2.12996 2.09251 2.08009 2.11059 2.12165 2.08971 2.07182 2.11722 2.09562 2.07034 2.10671 2.06875 2.10773 2.11016 2.07135 2.10168 2.09711 2.09270 2.09337 2.09063 2.09726 2.09529 2.10001 2.09152 2.09166 2.08715 2.10105 2.09499 2.17928 1.89415 2.20976 1.92133 1.90817 1.92152 1.91791 1.87647 1.91831 -3.14058 0.00006 -0.00448 3.13763 0.00084 -3.14069 -3.14092 0.00073 -0.00014 3.14137 -3.14157 -0.00006 -3.14149 0.00047 -0.00006 -3.14128 -0.00086 3.14140 3.14068 -0.00024 -3.14154 0.00031 0.00011 -3.14122 3.14008 -0.00060 -0.00143 3.14108 0.00011 -3.14117 -3.14157 0.00034 0.00015 -3.14096 3.14107 -0.00004 0.00017 3.14155 -3.14076 0.00062 -3.13996 0.00114 0.00060 -3.14149 0.00014 -3.14148 3.14137 -0.00025 0.00009 3.14154 3.14143 -0.00030 -0.00002 3.14158 3.14125 -0.00033 0.00004 3.14152 -3.14134 0.00014 -0.00010 3.14148 3.14153 -0.00008 -0.00017 3.14154 3.14157 0.00009 -1.03732 3.13743 1.02839 2.10479 -0.00363 -2.11268 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-0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00004 0.00005 -0.00006 0.00001 -0.00007 -0.00003 -0.00006 -0.00002 -0.00006 -0.00011 -0.00004 -0.00004 -0.00003 0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00016 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00016 0.00015 0.00001 -0.00002 0.00005 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00010 -0.00002 -0.00008 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-0.00001 -0.00048 -0.00075 -0.00035 -0.00062 0.00006 0.00002 -0.00007 -0.00011 0.00030 0.00058 0.00069 0.00096 -0.00001 0.00007 -0.00002 0.00006 0.00000 0.00007 -0.00001 0.00007 -0.00008 -0.00015 0.00016 0.00009 -0.00006 -0.00006 -0.00002 -0.00002 0.00007 0.00013 0.00000 0.00006 0.00003 0.00003 -0.00004 -0.00004 0.00104 0.00081 0.00043 -0.00185 -0.00208 -0.00246 2.69859 2.67512 2.35544 2.77011 2.72520 2.70042 2.72275 2.69882 2.74745 2.69969 2.72915 2.70211 2.61242 2.06075 2.64735 2.06705 2.64940 2.06764 2.64534 2.06479 2.64425 2.07126 2.68874 2.07007 2.06987 2.69129 2.07018 2.06964 2.85871 2.08565 2.07737 2.08553 2.19255 2.09018 2.13704 2.05596 2.07276 2.14922 2.06121 2.07255 2.09337 2.11726 2.10724 2.08952 2.08642 1.96471 2.18665 2.13183 2.09181 2.08128 2.11009 2.12228 2.09001 2.07090 2.11818 2.09570 2.06930 2.10722 2.06894 2.10702 2.11063 2.07125 2.10131 2.09692 2.09260 2.09366 2.09062 2.09711 2.09546 2.09967 2.09160 2.09191 2.08716 2.10094 2.09508 2.17852 1.89657 2.20809 1.92231 1.91013 1.92255 1.91658 1.87497 1.91708 -3.14029 0.00071 -0.00267 3.13661 0.00110 -3.14053 -3.14057 0.00098 -0.00021 3.14149 3.14146 -0.00003 3.14157 0.00035 -0.00010 -3.14132 -0.00085 3.14128 3.14078 -0.00027 -3.14144 0.00041 0.00012 -3.14122 3.14000 -0.00101 -0.00170 3.14047 0.00013 -3.14137 -3.14135 0.00033 -0.00034 3.14148 3.14072 -0.00065 0.00023 3.14157 -3.14083 0.00051 -3.13965 0.00172 0.00129 -3.14053 0.00013 -3.14142 3.14135 -0.00020 0.00009 -3.14157 3.14143 -0.00024 -0.00010 3.14144 3.14140 -0.00024 -0.00002 3.14146 -3.14136 0.00012 -0.00003 -3.14157 3.14152 -0.00002 -0.00014 3.14157 3.14152 0.00004 -1.03629 3.13825 1.02882 2.10294 -0.00571 -2.11514 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002442 0.000269 0.006674 0.001325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.469953e-05 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 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 18 18 18 7 17 17 4 5 9 6 10 7 11 8 12 8 19 13 20 15 21 14 22 16 23 14 24 25 16 26 27 18 28 29 30 1.4272 1.4185 1.2466 1.4656 1.4423 1.4291 1.441 1.4284 1.4542 1.4288 1.4447 1.4302 1.383 1.0907 1.4014 1.0941 1.4024 1.0945 1.4004 1.0928 1.3998 1.0964 1.4236 1.0957 1.0957 1.4251 1.0958 1.0955 1.5126 1.1039 1.0993 1.1039 -DE/DX = 0.0005|-DE/DX = -0.0024|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 7 4 4 5 3 3 6 3 3 7 4 4 8 1 1 5 6 6 7 3 3 13 4 4 15 5 5 14 6 6 16 9 9 14 11 11 13 10 10 16 12 12 15 1 1 2 17 17 17 28 28 29 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 5 9 9 6 10 10 7 11 11 8 12 12 5 8 8 7 19 19 13 20 20 15 21 21 14 22 22 16 23 23 14 24 24 13 25 25 16 26 26 15 27 27 2 18 18 28 29 30 29 30 30 125.625 119.7785 122.3919 117.8296 118.7258 123.12 118.1542 118.8118 119.9634 121.2247 120.7544 119.7283 119.5173 112.6627 125.2996 122.0377 119.8918 119.1805 120.9277 121.5615 119.7317 118.7068 121.308 120.0702 118.6218 120.7054 118.5305 120.7641 120.9033 118.6796 120.4171 120.1555 119.903 119.9415 119.7844 120.1643 120.0513 120.3215 119.8351 119.8434 119.5849 120.3811 120.034 124.8636 108.5265 126.6099 110.084 109.3299 110.095 109.888 107.5138 109.9112 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 17 17 7 7 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 8 8 1 1 5 5 3 3 20 20 4 4 21 21 5 5 22 22 6 6 23 23 9 9 24 24 10 10 26 26 1 1 1 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 7 7 17 17 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 8 8 8 8 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 18 5 8 2 18 6 10 6 10 7 11 7 11 13 20 13 20 8 12 8 12 15 21 15 21 1 8 1 8 14 22 14 22 7 19 7 19 16 23 16 23 6 19 6 19 14 24 14 24 16 26 16 26 13 25 13 25 15 27 15 27 11 25 11 25 12 27 12 27 28 29 30 28 29 -179.942 0.0034 -0.2567 179.7729 0.0483 -179.9486 -179.9613 0.0419 -0.008 179.9872 180.0011 -0.0036 180.006 0.0271 -0.0034 -179.9823 -0.0491 179.9892 179.9479 -0.0138 -179.9967 0.018 0.0064 -179.9789 179.9131 -0.0342 -0.0821 179.9705 0.0061 -179.9759 -179.9988 0.0193 0.0084 180.0362 179.9702 -0.002 0.0097 179.9977 -179.9525 0.0355 -179.9062 0.0655 0.0343 -179.994 0.0081 -179.9937 179.9872 -0.0146 0.0053 -180.0029 179.9908 -0.0174 -0.0014 179.9995 179.9801 -0.0189 0.0021 179.9956 -179.9857 0.0079 -0.0057 -180.0066 179.9961 -0.0048 -0.0097 179.9968 179.9985 0.005 -59.4343 179.7616 58.9221 120.5959 -0.2082 -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|-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 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,16,15,13,14,12,10,9,11,8,17,6,4,3,5,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:30OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s3;s4;s5;s6;s9;s11s13;s10;s12s15;s1s2;s17;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.289705 0.000000 3.657999 5.270920 0.000000 4.210974 5.236736 1.458919 0.000000 2.350375 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4.280709 2.821914 5.122425 2.431653 4.848545 3.748276 5.186161 2.423000 6.511746 1.381018 6.530809 7.108154 1.413738 0.000000 1.396039 1.200446 4.908068 5.207600 3.691347 4.419039 2.470794 2.978739 6.119027 6.603132 4.082082 5.341872 6.345095 5.460601 7.226102 6.679367 0.000000 2.313147 2.438687 5.960181 6.487613 4.607826 5.836233 3.670213 4.414278 7.009693 7.903766 4.562249 6.819631 6.968480 5.857325 8.625436 8.145118 1.488504 0.000000 2.766501 2.123559 3.957090 3.457133 3.476887 2.188275 2.150117 1.093458 5.377122 4.626158 4.658990 2.691477 6.179773 5.882431 4.867873 4.068469 2.744495 4.231860 0.000000 5.761858 7.438770 2.170528 2.737443 3.420822 4.144012 4.626050 4.926000 1.091003 2.610138 3.892546 5.097056 2.147430 3.416504 3.933879 5.015016 7.057769 8.027256 6.000809 0.000000 6.233445 7.407115 2.732870 2.170591 4.139214 3.426173 4.886669 4.646908 2.608410 1.091255 5.095484 3.892434 3.933431 5.016643 2.146540 3.413929 7.331570 8.542771 5.583916 1.898502 0.000000 2.323876 4.599700 3.434787 4.649271 2.163794 4.890675 2.721768 4.075897 3.892913 5.921846 1.091506 6.289077 3.418195 2.158166 7.086551 7.244533 3.560541 3.730491 4.790945 4.983915 6.132486 0.000000 5.061012 4.433168 4.652090 3.434085 4.903510 2.169405 4.039345 2.689688 5.925679 3.890724 6.297470 1.089568 7.090247 7.254095 3.415402 2.150780 5.179070 6.664802 2.435823 6.135546 4.981979 6.740263 0.000000 6.008191 8.128510 3.427666 4.665081 3.889482 5.897691 5.344024 6.176229 2.149028 4.990862 3.398831 7.115639 1.089600 2.165258 6.357479 7.307615 7.404229 7.959512 7.253612 2.478954 4.377243 4.311741 8.050379 0.000000 4.728113 7.015713 3.916270 5.375083 3.419700 6.186777 4.657562 5.871260 3.404796 6.250920 2.150965 7.586902 2.166840 1.088199 7.605853 8.196353 6.038506 6.189747 6.802909 4.304927 6.013193 2.500273 8.299703 2.480719 0.000000 7.522620 8.028261 4.662024 3.426749 5.897583 3.898261 6.128884 5.343048 4.990706 2.149553 7.116105 3.400424 6.358104 7.310977 1.088331 2.165671 8.314192 9.710123 5.935749 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3.760610 4.493765 2.531319 3.052738 6.215151 6.711774 4.147837 5.405336 6.443078 5.543901 7.330427 6.768069 0.000000 2.379822 2.468004 6.105506 6.632074 4.727253 5.943428 3.766398 4.517974 7.154521 8.053978 4.684833 6.910761 7.116791 5.993906 8.767029 8.264250 1.512589 0.000000 2.777761 2.205825 3.975030 3.487194 3.474596 2.193890 2.157025 1.090664 5.403047 4.654061 4.667363 2.697006 6.216733 5.911085 4.896488 4.093519 2.788557 4.299472 0.000000 5.847784 7.600964 2.188710 2.771803 3.456848 4.199406 4.676259 4.973833 1.094150 2.684388 3.917165 5.172173 2.152730 3.432153 4.033373 5.115332 7.168829 8.182136 6.049277 0.000000 6.355165 7.573909 2.791706 2.192032 4.222036 3.460670 4.969930 4.692807 2.697074 1.094518 5.191680 3.918448 4.041575 5.125990 2.152978 3.435473 7.468634 8.728312 5.627407 2.006387 0.000000 2.352871 4.703849 3.466639 4.687663 2.174249 4.915727 2.719464 4.098740 3.915943 5.980636 1.092799 6.320889 3.440788 2.172740 7.155201 7.305712 3.615908 3.848899 4.799446 5.009928 6.228109 0.000000 5.086657 4.481476 4.679135 3.468728 4.918071 2.180062 4.062568 2.684467 5.971920 3.920537 6.322636 1.096372 7.149544 7.302315 3.441040 2.171514 5.218415 6.725847 2.433607 6.212118 5.014812 6.761534 0.000000 6.091083 8.286016 3.459025 4.701653 3.932823 5.947039 5.386968 6.223270 2.166926 5.059430 3.434323 7.180089 1.095679 2.187289 6.448899 7.398408 7.509577 8.117235 7.295148 2.473241 4.479430 4.346935 8.113110 0.000000 4.777693 7.139901 3.960269 5.425694 3.452441 6.233422 4.678381 5.911025 3.439304 6.333337 2.168743 7.645785 2.188452 1.095654 7.704739 8.287708 6.108467 6.311291 6.830055 4.331412 6.136242 2.509905 8.349648 2.519155 0.000000 7.619647 8.161446 4.709292 3.456580 5.960464 3.933721 6.199836 5.378202 5.064959 2.167132 7.191214 3.432580 6.452407 7.402723 1.095751 2.187641 8.425902 9.859420 5.973708 4.477572 2.471880 8.120512 4.346151 6.949639 8.460987 0.000000 7.145664 6.938516 5.424614 3.959601 6.241150 3.456311 5.877672 4.652624 6.331259 3.442551 7.651682 2.170392 7.703169 8.287514 2.189477 1.095483 7.547232 9.057891 4.787042 6.126553 4.333140 8.352473 2.508921 8.456817 9.382940 2.518695 0.000000 2.636747 3.174305 6.174408 6.829077 4.774928 6.271006 4.007266 4.898564 7.114617 8.246840 4.543291 7.316556 6.954171 5.767561 9.041527 8.632286 2.157157 1.103910 4.807898 8.162759 8.850701 3.639222 7.212413 7.908415 5.985435 10.121206 9.467040 0.000000 3.330353 2.620171 7.058279 7.453180 5.722188 6.616706 4.634312 5.172030 8.171156 8.855423 5.769457 7.430326 8.192713 7.089629 9.454406 8.817354 2.144112 1.099313 4.741686 9.176792 9.597452 4.948093 7.093273 9.203680 7.407379 10.550094 9.523786 1.803541 0.000000 2.632831 3.176610 6.172876 6.830407 4.771474 6.273877 4.005968 4.900763 7.111701 8.249135 4.535788 7.321432 6.948672 5.759778 9.045568 8.637480 2.157259 1.103860 4.811824 8.160755 8.852191 3.628667 7.218279 7.902501 5.975682 10.125523 9.473219 1.780602 1.803755 0.000000 0.5589477 0.3507237 0.2157965 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7929 LenP2D= 26385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.49D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -766.067580528328 -766.066081683961 0.001498844367 -766.248810497486 -0.182728813525 -766.215189407104 0.033621090382 -766.353748921475 -0.138559514371 -766.370522052432 -0.016773130957 -766.371475244180 -0.000953191749 -766.371775660675 -0.000300416494 -766.371787924363 -0.000012263688 -766.371789121997 -0.000001197634 -766.371707848688 0.000081273309 -766.371707989191 -0.000000140503 -766.371707968038 0.000000021153 -766.371708112941 -0.000000144903 -766.371708115272 -0.000000002331 -766.371708115514 -0.000000000242 -766.371708115637 -0.000000000123 -766.371708115614 0.000000000023 -766.371708116 18 7.634368535905e+02 -4.180676706134e+03 1.453093501352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.10689914e-01 -5.74935815e-01 3.21603288e-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 26 27 28 29 30 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007776718 -0.008431881 0.000524684 -0.029928191 0.065437747 -0.002969714 -0.010657386 -0.001542644 -0.000417468 -0.002049776 -0.012456559 0.000285507 0.002605831 0.011353758 -0.000198025 0.008283586 0.008875131 0.000082277 0.008623252 -0.020449907 0.000896359 -0.020309143 0.017511592 -0.001311450 -0.010529681 0.004843811 -0.000554249 0.005743979 -0.010497776 0.000528865 0.009923786 0.009773964 0.000132796 0.008913114 0.005189897 0.000221105 0.002891684 -0.012501426 0.000461524 0.002448417 -0.010439313 0.000379764 -0.011402918 0.002699022 -0.000534211 -0.012317752 0.003910629 -0.000608825 0.030310616 -0.051153169 0.002595902 0.022075994 0.007979480 0.000677501 -0.000153675 -0.003651802 0.000086347 -0.000130312 -0.003099785 0.000076226 -0.003005901 -0.000399056 -0.000108580 0.000572335 -0.000031616 0.000033307 0.001292638 0.004085245 -0.000052017 -0.001526407 -0.003923794 0.000041259 0.004025201 -0.002759769 0.000239254 -0.004491223 -0.001973677 -0.000129783 -0.002817572 0.003388165 -0.000205058 -0.002327019 -0.001088615 0.001190555 -0.001591557 0.000520132 -0.000071692 -0.002248638 -0.001167782 -0.001292158 0.065437747 0.011786753 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -766.380207847052 -766.381256651292 -0.001048804239 -766.381186146410 0.000070504882 -766.381272829599 -0.000086683189 -766.381274808040 -0.000001978441 -766.381224042468 0.000050765572 -766.381223264701 0.000000777767 -766.381224379516 -0.000001114815 -766.381224384750 -0.000000005234 -766.381224422983 -0.000000038233 -766.381224428046 -0.000000005063 -766.381224428115 -0.000000000070 -766.381224428135 -0.000000000020 -766.381224428138 -0.000000000003 -766.381224428 14 7.625407596476e+02 -4.147819877265e+03 1.437203782333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823968 -18.776388 -10.047929 -9.976209 -9.925809 -9.925564 -9.921795 -9.921520 -9.917327 -9.911456 -9.910541 -9.910318 -9.909477 -9.908924 -9.908809 -9.908418 -9.907816 -9.907390 -1.021975 -0.954318 -0.807386 -0.774126 -0.744092 -0.711546 -0.700130 -0.686709 -0.658911 -0.653379 -0.600319 -0.574842 -0.560424 -0.534973 -0.521932 -0.485720 -0.474203 -0.448720 -0.437105 -0.434743 -0.431374 -0.415149 -0.408931 -0.391508 -0.387116 -0.380602 -0.377928 -0.376450 -0.371688 -0.360362 -0.351049 -0.330846 -0.324534 -0.324377 -0.320013 -0.313616 -0.295995 -0.291880 -0.268826 -0.257092 -0.238227 -0.237816 -0.207060 -0.194031 -0.078649 -0.067433 -0.054510 -0.031646 -0.006331 0.033956 0.052128 0.084060 0.090729 0.096565 0.104896 0.117761 0.122874 0.129666 0.130957 0.135006 0.145445 0.150971 0.152258 0.166391 0.166478 0.172625 0.185841 0.199088 0.209105 0.214114 0.219832 0.229099 0.235815 0.242957 0.245559 0.248364 0.255260 0.269181 0.271210 0.275904 0.277318 0.282375 0.287903 0.314987 0.320098 0.324760 0.329125 0.329358 0.335651 0.343214 0.348014 0.360359 0.368585 0.369644 0.369833 0.372407 0.372452 0.378240 0.384040 0.392726 0.399216 0.408186 0.412692 0.418936 0.428165 0.430402 0.439576 0.450829 0.471621 0.475445 0.478582 0.485040 0.496771 0.513092 0.534560 0.548302 0.565932 0.572231 0.595084 0.597484 0.602693 0.610540 0.621729 0.624747 0.635793 0.648994 0.660895 0.692166 0.705563 0.708923 0.755157 0.799175 0.804975 0.812842 0.826563 0.832756 0.857041 0.877000 0.912620 0.927675 0.941312 0.963637 0.971790 0.985524 0.999979 1.010233 1.017254 1.031622 1.044210 1.083779 1.094603 1.121967 1.138487 1.169711 1.178819 1.188132 1.195269 1.226714 1.242738 1.280868 1.299973 1.331289 1.387894 1.414199 1.455550 1.508823 1.657826 1.706698 22.245838 22.363056 22.455785 22.492775 22.564666 22.583513 22.598041 22.609767 22.632000 22.674416 22.685981 22.712182 22.755565 22.774177 22.778322 22.806899 41.502448 41.515521 29.115060 29.116727 15.958672 15.955305 15.953303 15.953009 15.953198 15.953172 15.954789 15.955306 15.955471 15.954298 15.955221 15.954342 15.955722 15.954214 15.952151 15.954234 2.514230 2.805961 1.505705 1.502474 1.605470 1.587442 1.593924 1.597481 1.670694 1.689646 1.713522 1.479932 1.505445 1.631736 1.563821 1.103951 1.477233 1.604184 1.184435 1.628419 1.309456 1.704333 1.477726 1.402298 1.459506 1.324533 1.372039 1.102934 1.337746 1.327865 1.224345 1.773360 1.663146 1.118718 1.503813 1.609070 1.584775 1.673515 1.379865 1.175932 2.444140 1.250998 1.222592 1.357776 1.670446 1.378880 1.980066 1.494721 1.514246 1.713486 2.375916 1.675439 1.250272 1.341460 1.341877 1.400544 1.177945 1.067985 1.254292 1.185355 1.409373 1.313575 1.878446 1.225711 1.253988 2.034781 1.454398 1.585173 1.438384 1.462793 1.024164 1.140624 1.192965 1.131700 1.299348 1.167692 1.279784 1.828214 1.247201 1.529532 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PT999.400S Sun Feb 4 22:56:26 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.277044 -0.188279 0.271847 0.153704 0.123816 0.540606 0.191032 -0.661127 -0.388557 -0.359363 -0.370208 -0.461470 -0.263992 -0.238735 -0.271536 -0.249509 0.255882 -0.776457 0.303769 0.226238 0.223237 0.270569 0.254519 0.231636 0.234665 0.232991 0.233224 0.256845 0.244870 0.256828 0.00000 -9.92556 -9.92180 -9.92152 -9.91733 -9.91146 -9.91054 -9.91032 -9.90948 -9.90892 -9.90881 -9.90842 -9.90782 -9.90739 -1.02197 -0.95432 -0.80739 -0.77413 -0.74409 -0.71155 -0.70013 -0.68671 -0.65891 -0.65338 -0.60032 -0.57484 -0.56042 -0.53497 -0.52193 -0.48572 -0.47420 -0.44872 -0.43711 -0.43474 -0.43137 -0.41515 -0.40893 -0.39151 -0.38712 -0.38060 -0.37793 -0.37645 -0.37169 -0.36036 -0.35105 -0.33085 -0.32453 -0.32438 -0.32001 -0.31362 -0.29599 -0.29188 -0.26883 -0.25709 -0.23823 -0.23782 -0.20706 -0.19403 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 C 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13232 0.85937 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0.75162 -0.02142 0.15079 0.24549 1.17441 0.81413 0.75387 0.53791 0.92388 0.92967 0.75278 0.05982 0.04377 0.24616 1.17441 0.81411 0.75358 0.53573 0.93888 0.91183 0.75411 0.14456 -0.01707 0.24776 1.17441 0.81413 0.75376 0.53905 0.93227 0.92169 0.75252 0.06768 0.05052 0.24486 1.17471 0.81400 0.81355 0.24053 0.90958 0.78575 0.71678 0.04197 0.08362 0.15749 1.17417 0.81432 0.72721 0.71836 0.84810 0.95823 0.93924 0.13708 0.22205 0.21251 0.50590 0.19068 0.51895 0.25412 0.51909 0.25631 0.51378 0.21731 0.51613 0.23251 0.51597 0.25545 0.51593 0.25364 0.51597 0.25568 0.51587 0.25328 0.50243 0.24461 0.50511 0.24612 0.50245 0.24464 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 28 29 30 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.288892 -0.219096 0.272390 0.178980 0.140878 0.515333 0.182393 -0.657795 -0.389242 -0.363622 -0.375238 -0.452799 -0.256937 -0.236394 -0.257882 -0.250887 0.262017 -0.751271 0.303421 0.226938 0.224599 0.268910 0.251365 0.228572 0.230428 0.228344 0.230851 0.252959 0.248773 0.252903 0.00000 3.34711186e-01 -6.57427213e-01 3.73600475e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8508 -1.6710 0.0950 1.8775 -80.1115 -99.9389 -109.6048 -0.4003 1.2557 -0.2559 16.4402 -3.3872 -13.0531 -0.4003 1.2557 -0.2559 28.3284 -80.8428 0.2537 -24.6166 8.7845 -0.0816 11.2417 0.1691 0.9575 1.4778 -3209.2653 -2506.0492 -132.6524 -61.4025 -44.5222 -273.2932 16.8011 -77.1156 32.6741 -962.0671 -693.1118 -492.4043 7.9647 -13.5037 -34.1098 0 -766.3812244 4.017E-9 4.601E-4 12.2229162,-2.5182811,-9.7046351,-0.2976193,0.9335653,-0.1902228 C01 [X(C16H12O2)] 0.3347112 -0.6574272 0.03736 @ 0.001230804 0.002347346 0.000017613 0.000278760 -0.000557063 0.000074411 0.000104085 -0.000148023 0.000011358 0.000032114 0.000170139 -0.000009278 0.000607836 -0.000118152 0.000018883 -0.000027067 0.000184929 0.000011866 -0.001701911 0.000271184 -0.000058652 0.000388253 -0.000201356 0.000024502 0.000360327 -0.000266669 0.000013992 -0.000100752 0.000370526 -0.000010183 -0.000316100 -0.000405159 0.000004522 -0.000252974 -0.000200656 -0.000000535 0.000089729 0.000234097 -0.000001749 -0.000240046 0.000122541 -0.000015399 0.000090724 0.000243444 -0.000007102 0.000188374 -0.000377576 0.000021516 -0.001204329 -0.002134797 -0.000080858 -0.000478887 0.000271938 -0.000029812 0.000085403 -0.000067670 -0.000028239 0.000221169 0.000001546 0.000012883 0.000009426 0.000266152 -0.000005431 -0.000099059 -0.000108355 -0.000009068 -0.000063822 -0.000178070 0.000004821 0.000015753 0.000147058 -0.000004608 -0.000159967 0.000130965 -0.000014887 0.000153369 0.000070989 0.000010414 0.000125592 -0.000109790 0.000012455 0.000188482 0.000083773 -0.000172918 0.000307654 -0.000130187 0.000016657 0.000167061 0.000086895 0.000192825 224.1699999999999 AuxInfo=1/0/N:18,16,15,13,14,12,10,9,11,8,17,6,4,3,5,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:30OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s3;s4;s5;s6;s9;s11s13;s10;s12s15;s1s2;s17;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000239419 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:18,16,15,13,14,12,10,9,11,8,17,6,4,3,5,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:30OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s3;s4;s5;s6;s9;s11s13;s10;s12s15;s1s2;s17;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3054.inp" -scrdir="/scratch/" chk=000239419-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000239419 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 16 16 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.002382 0.000459 0.014079 0.004027 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.341131e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1181.6941133544 204 480 204 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 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 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,16,15,13,14,12,10,9,11,8,17,6,4,3,5,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:30OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s3;s4;s5;s6;s9;s11s13;s10;s12s15;s1s2;s17;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363863 0.000000 3.734495 5.413572 0.000000 4.292703 5.382086 1.465584 0.000000 2.398150 4.383662 1.442325 2.515535 0.000000 3.796700 4.287822 2.500851 1.440953 2.874484 0.000000 1.427227 2.965606 2.493334 2.871042 1.454217 2.447715 0.000000 2.496175 2.896271 2.884426 2.508485 2.482185 1.444689 1.383008 0.000000 4.855532 6.749269 1.429103 2.536596 2.459101 3.827630 3.786745 4.312389 0.000000 5.720810 6.690482 2.544785 1.428396 3.843088 2.461507 4.297774 3.794481 3.011651 0.000000 2.746490 5.068805 2.486054 3.823117 1.428841 4.303299 2.512095 3.782712 2.823243 5.029810 0.000000 4.978931 4.896070 3.812530 2.483115 4.304632 1.430234 3.745512 2.483690 5.018153 2.824224 5.733398 0.000000 5.025737 7.195471 2.470417 3.821304 2.837144 4.970754 4.291296 5.152440 1.401440 4.412937 2.443009 6.264681 0.000000 4.146561 6.464464 2.864632 4.330039 2.458874 5.165682 3.793129 4.940755 2.448503 5.261075 1.400375 6.569178 1.423608 0.000000 6.541605 7.075748 3.825340 2.467581 4.982345 2.837970 5.127434 4.282469 4.413685 1.402414 6.273647 2.441341 5.814740 6.622739 0.000000 6.232577 6.295125 4.329135 2.864146 5.174072 2.462002 4.909004 3.771997 5.258584 2.452689 6.575573 1.399798 6.621085 7.192226 1.425109 0.000000 1.418495 1.246626 5.006345 5.313065 3.760610 4.493765 2.531319 3.052739 6.215151 6.711775 4.147837 5.405335 6.443078 5.543901 7.330427 6.768069 0.000000 2.379823 2.468004 6.105506 6.632074 4.727253 5.943428 3.766399 4.517975 7.154521 8.053979 4.684834 6.910760 7.116791 5.993907 8.767029 8.264250 1.512589 0.000000 2.777762 2.205825 3.975030 3.487195 3.474596 2.193890 2.157026 1.090664 5.403047 4.654062 4.667363 2.697005 6.216733 5.911086 4.896488 4.093519 2.788557 4.299472 0.000000 5.847783 7.600964 2.188710 2.771803 3.456848 4.199407 4.676259 4.973833 1.094150 2.684388 3.917166 5.172173 2.152731 3.432153 4.033373 5.115331 7.168829 8.182137 6.049278 0.000000 6.355165 7.573909 2.791705 2.192032 4.222035 3.460671 4.969929 4.692807 2.697074 1.094518 5.191680 3.918449 4.041575 5.125989 2.152979 3.435473 7.468634 8.728312 5.627407 2.006387 0.000000 2.352871 4.703850 3.466639 4.687663 2.174249 4.915727 2.719464 4.098740 3.915942 5.980636 1.092798 6.320888 3.440787 2.172740 7.155201 7.305711 3.615909 3.848900 4.799446 5.009928 6.228108 0.000000 5.086657 4.481477 4.679135 3.468728 4.918070 2.180061 4.062568 2.684467 5.971920 3.920538 6.322636 1.096372 7.149544 7.302315 3.441040 2.171514 5.218415 6.725847 2.433607 6.212118 5.014812 6.761534 0.000000 6.091083 8.286016 3.459026 4.701653 3.932823 5.947040 5.386968 6.223271 2.166926 5.059430 3.434323 7.180090 1.095679 2.187288 6.448899 7.398408 7.509577 8.117236 7.295149 2.473241 4.479430 4.346934 8.113111 0.000000 4.777692 7.139900 3.960270 5.425693 3.452441 6.233422 4.678380 5.911025 3.439304 6.333337 2.168743 7.645785 2.188452 1.095654 7.704740 8.287708 6.108466 6.311291 6.830055 4.331412 6.136241 2.509904 8.349648 2.519156 0.000000 7.619646 8.161446 4.709291 3.456580 5.960463 3.933721 6.199836 5.378201 5.064959 2.167132 7.191214 3.432580 6.452407 7.402722 1.095750 2.187640 8.425902 9.859420 5.973708 4.477572 2.471880 8.120512 4.346150 6.949638 8.460986 0.000000 7.145663 6.938515 5.424613 3.959601 6.241150 3.456311 5.877671 4.652623 6.331258 3.442551 7.651682 2.170392 7.703169 8.287513 2.189476 1.095483 7.547232 9.057891 4.787041 6.126553 4.333141 8.352473 2.508921 8.456817 9.382940 2.518695 0.000000 2.636748 3.174305 6.174408 6.829077 4.774928 6.271006 4.007265 4.898563 7.114617 8.246840 4.543291 7.316555 6.954170 5.767561 9.041527 8.632286 2.157156 1.103910 4.807899 8.162758 8.850701 3.639222 7.212412 7.908415 5.985434 10.121205 9.467039 0.000000 3.330354 2.620171 7.058279 7.453181 5.722188 6.616706 4.634313 5.172031 8.171156 8.855424 5.769457 7.430326 8.192713 7.089629 9.454407 8.817355 2.144113 1.099312 4.741686 9.176792 9.597452 4.948093 7.093274 9.203680 7.407379 10.550094 9.523786 1.803541 0.000000 2.632831 3.176610 6.172876 6.830407 4.771474 6.273877 4.005968 4.900763 7.111701 8.249136 4.535788 7.321431 6.948671 5.759779 9.045568 8.637480 2.157258 1.103860 4.811823 8.160755 8.852191 3.628668 7.218278 7.902501 5.975681 10.125522 9.473218 1.780602 1.803755 0.000000 C16H12O2 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 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,16,15,13,14,12,10,9,11,8,17,6,4,3,5,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:30OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s3;s4;s5;s6;s9;s11s13;s10;s12s15;s1s2;s17;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5589477 0.3507237 0.2157965 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= 8778 NPrTT= 45564 LenC2= 7929 LenP2D= 26385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.49D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -766.081852308922 -766.013563982574 0.068288326348 -766.233351313744 -0.219787331170 -766.200371752058 0.032979561686 -766.343704611247 -0.143332859190 -766.379524833973 -0.035820222725 -766.380575895487 -0.001051061514 -766.381141397337 -0.000565501851 -766.381168721538 -0.000027324201 -766.381170437222 -0.000001715684 -766.381157638460 0.000012798762 -766.381157517542 0.000000120918 -766.381157943037 -0.000000425496 -766.381157993987 -0.000000050950 -766.381158029514 -0.000000035527 -766.381158031012 -0.000000001498 -766.381158031035 -0.000000000022 -766.381158031051 -0.000000000017 -766.381158031 18 7.625412535366e+02 -4.147821098474e+03 1.437204573552e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940951. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.47D-15 1.08D-09 XBig12= 6.91D+02 1.54D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.47D-15 1.08D-09 XBig12= 1.66D+02 2.99D+00. 90 vectors produced by pass 2 Test12= 9.47D-15 1.08D-09 XBig12= 1.03D+00 1.05D-01. 90 vectors produced by pass 3 Test12= 9.47D-15 1.08D-09 XBig12= 4.10D-04 2.69D-03. 74 vectors produced by pass 4 Test12= 9.47D-15 1.08D-09 XBig12= 1.26D-07 3.21D-05. 14 vectors produced by pass 5 Test12= 9.47D-15 1.08D-09 XBig12= 2.38D-11 4.89D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.08D-09 XBig12= 4.76D-15 6.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 450 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.349 -25.144 244.670 0.048 0.038 72.896 498.152 -66.407 539.941 0.226 0.179 111.026 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1962.200S Sun Feb 4 23:04:48 2018 -18.82398 -18.77639 -10.04794 -9.97619 -9.92579 -9.92555 -9.92177 -9.92150 -9.91733 -9.91145 -9.91053 -9.91031 -9.90946 -9.90891 -9.90879 -9.90841 -9.90780 -9.90737 -1.02197 -0.95432 -0.80738 -0.77412 -0.74409 -0.71154 -0.70013 -0.68670 -0.65891 -0.65337 -0.60031 -0.57483 -0.56042 -0.53497 -0.52193 -0.48571 -0.47419 -0.44872 -0.43710 -0.43474 -0.43138 -0.41515 -0.40893 -0.39150 -0.38711 -0.38060 -0.37792 -0.37644 -0.37168 -0.36036 -0.35104 -0.33084 -0.32453 -0.32436 -0.32001 -0.31361 -0.29599 -0.29187 -0.26881 -0.25709 -0.23823 -0.23781 -0.20705 -0.19403 -0.07864 -0.06743 -0.05451 -0.03163 -0.00632 0.03397 0.05213 0.08407 0.09075 0.09658 0.10493 0.11777 0.12288 0.12967 0.13097 0.13502 0.14541 0.15098 0.15227 0.16640 0.16650 0.17265 0.18586 0.19911 0.20912 0.21415 0.21989 0.22912 0.23584 0.24299 0.24560 0.24836 0.25541 0.26922 0.27125 0.27592 0.27737 0.28254 0.28793 0.31503 0.32011 0.32477 0.32914 0.32940 0.33568 0.34323 0.34800 0.36035 0.36858 0.36968 0.36984 0.37242 0.37250 0.37828 0.38405 0.39276 0.39921 0.40827 0.41272 0.41896 0.42818 0.43044 0.43959 0.45086 0.47163 0.47544 0.47857 0.48504 0.49677 0.51307 0.53458 0.54830 0.56591 0.57218 0.59506 0.59743 0.60270 0.61054 0.62168 0.62474 0.63577 0.64896 0.66088 0.69216 0.70557 0.70891 0.75516 0.79911 0.80495 0.81287 0.82654 0.83277 0.85703 0.87700 0.91264 0.92769 0.94133 0.96363 0.97176 0.98573 1.00017 1.01028 1.01726 1.03162 1.04422 1.08379 1.09463 1.12205 1.13862 1.16976 1.17891 1.18810 1.19530 1.22674 1.24279 1.28089 1.30001 1.33131 1.38791 1.41421 1.45553 1.50882 1.65779 1.70669 22.24585 22.36305 22.45580 22.49279 22.56468 22.58353 22.59805 22.60978 22.63201 22.67443 22.68600 22.71220 22.75558 22.77419 22.77834 22.80692 41.50244 41.51552 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 28 29 30 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.288807 -0.218992 0.272281 0.179220 0.140971 0.515411 0.182247 -0.657555 -0.389266 -0.363747 -0.375344 -0.452798 -0.256876 -0.236379 -0.257918 -0.250884 0.261762 -0.751301 0.303318 0.226938 0.224592 0.268941 0.251356 0.228557 0.230430 0.228350 0.230833 0.252963 0.248784 0.252912 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 16 17 18 O O C C C C C C C C C C C C C C C C -0.288807 -0.218992 0.272281 0.179220 0.140971 0.515411 0.182247 -0.354237 -0.162328 -0.139155 -0.106404 -0.201442 -0.028319 -0.005949 -0.029567 -0.020051 0.261762 0.003358 0.00000 -1.49352370e-01 7.23241104e-01 5.76939309e-03 2.55348785e+02 -2.51436692e+01 2.44669653e+02 4.81899917e-02 3.77973532e-02 7.28962828e+01 -0.0005 -0.0004 -0.0002 1.6519 6.6756 10.5424 41.0125 54.4249 87.9227 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 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|A|A|A|A|A|A|A|A|A 40.7900 54.4232 87.9154 102.3471 105.2290 116.9935 175.8880 221.3793 242.6741 264.7792 298.8447 323.8367 402.2032 421.4194 442.4056 445.2989 508.7732 514.3862 532.6605 553.5743 571.9583 604.8610 615.2145 628.4515 673.8244 708.8689 741.6239 764.1082 775.2255 779.8719 814.9016 835.5706 873.5527 875.6864 896.1833 936.3912 962.2401 969.4081 988.9541 991.1662 991.5589 996.4128 1034.4748 1039.7221 1040.7307 1051.6434 1101.7511 1145.5434 1165.1368 1177.6749 1179.4749 1203.3592 1251.8311 1254.4873 1285.2806 1314.7940 1380.0624 1383.1155 1398.9049 1404.1827 1432.5016 1447.1147 1452.5072 1452.5672 1453.6267 1496.4500 1528.1906 1579.0836 1599.6198 1620.1674 1621.8215 1658.4541 3006.2029 3095.2670 3122.9584 3128.0359 3132.5138 3143.8395 3143.8950 3149.6702 3160.8888 3165.5156 3178.5221 3196.0012 6.6492 3.4338 1.2142 4.0362 2.9772 4.7798 5.4167 5.5604 4.0738 6.5322 4.1501 4.3228 6.4996 3.1870 3.4521 5.1315 5.2834 2.9707 6.1792 3.0985 3.4213 5.7733 6.8934 3.3773 7.0459 5.5754 2.3012 1.4167 5.6991 1.6215 1.8198 6.9589 1.4081 4.8613 1.7460 1.7787 1.4492 1.3947 2.0778 7.3807 1.3668 1.3304 4.2683 1.6356 2.0166 2.5957 2.3920 1.4937 2.6234 1.0714 1.1340 1.5688 2.7603 1.5827 1.6828 2.4436 1.9608 1.6203 5.5438 3.0765 2.4661 2.4718 1.1543 3.0148 1.0468 3.3416 3.8274 7.5748 6.4836 6.3387 6.6906 9.6480 1.0365 1.0977 1.0856 1.0858 1.0889 1.0944 1.0985 1.0932 1.0984 1.0970 1.0963 1.0928 0.0065 0.0060 0.0055 0.0249 0.0194 0.0385 0.0987 0.1606 0.1413 0.2698 0.2184 0.2671 0.6195 0.3335 0.3981 0.5995 0.8058 0.4631 1.0330 0.5594 0.6594 1.2445 1.5372 0.7859 1.8849 1.6507 0.7457 0.4874 2.0180 0.5810 0.7120 2.8626 0.6331 2.1964 0.8262 0.9189 0.7906 0.7722 1.1973 4.2721 0.7918 0.7783 2.6912 1.0418 1.2869 1.6914 1.7107 1.1549 2.0983 0.8755 0.9295 1.3385 2.5485 1.4675 1.6379 2.4889 2.2003 1.8262 6.3919 3.5740 2.9816 3.0497 1.4349 3.7479 1.3032 4.4089 5.2664 11.1284 9.7746 9.8032 10.3687 15.6349 5.5192 6.1960 6.2384 6.2594 6.2954 6.3730 6.3970 6.3899 6.4658 6.4769 6.5259 6.5765 3.1690 1.9909 0.2462 1.3923 0.6255 2.0207 0.1631 1.0067 1.1843 3.4153 2.4566 1.1714 1.9893 5.0151 3.4145 1.5026 14.9326 3.6461 0.3152 1.8233 3.2694 2.0938 4.1447 1.9751 8.8651 5.4586 65.4050 33.5237 5.6789 66.0880 0.9770 35.2880 3.4367 7.5970 8.3449 20.2154 5.9955 10.5703 50.7614 4.2421 1.0215 0.1404 163.8014 9.1296 11.5794 78.5921 8.8999 111.6262 445.5404 5.9021 16.0554 13.2234 67.7438 1.3229 2.7141 10.9980 38.4185 29.3460 1.8291 15.6178 4.5820 7.6275 22.6441 15.5346 19.3701 21.9375 2.5002 2.4796 38.3211 6.4794 2.4640 177.4177 1.2556 6.4436 1.6086 0.9452 8.4988 14.6034 21.5677 4.3542 29.8411 43.9391 14.2496 3.5445 8 8 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