Gaussian 09 GINC-KIMIK2077 CBGUSER 000268230 EM64L-G09RevD.01 1-Mar-2018 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 188.1411999999999 0 1 AuxInfo=1/0/N:14,13,11,12,10,5,15,8,4,7,6,9,3,2,1/CRV:1.3,2.3,4.3,5.3,7.2,10.3,11.3,12.3,13.1,15.1/rA:27O1NN1CCC3C3CC3C3CC3C3C3C2HHHHHHHHHHHH/rB:;;s2;s4;s2;s6;s2;s1s5s7;s6;s8;s7;s10;s12s13;s3s11;s4;s4;s5;s5;s8;s8;s10;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28119.inp" -scrdir="/scratch/" chk=000268230.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 000268230 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 14 14 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 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 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 2 2 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 (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 1 2 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 10 10 11 11 11 12 12 13 13 14 9 4 6 8 15 5 16 17 9 18 19 7 10 9 12 11 20 21 13 22 15 23 24 14 25 14 26 27 1.213 1.4959 1.4144 1.4809 1.1554 1.5263 1.1142 1.1135 1.5178 1.1092 1.1128 1.4193 1.4174 1.4767 1.4067 1.5465 1.117 1.1146 1.3899 1.0871 1.45 1.1184 1.115 1.3903 1.096 1.4032 1.0919 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 2 2 2 5 5 16 4 4 4 9 9 18 2 2 7 6 6 9 2 2 2 11 11 20 1 1 5 6 6 13 8 8 8 15 15 23 7 7 14 10 10 14 12 12 13 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 6 8 8 5 16 17 16 17 17 9 18 19 18 19 19 7 10 10 9 12 12 11 20 21 20 21 21 5 7 7 13 22 22 15 23 24 23 24 24 14 25 25 14 26 26 13 27 27 117.1825 114.1975 119.5285 110.1086 111.087 108.4341 110.0534 109.8163 107.2799 111.6238 110.684 110.8754 110.1614 107.9723 105.3047 119.8398 121.06 118.9895 121.9886 119.5695 118.4126 113.3092 108.7108 108.4847 110.0209 110.1217 105.9104 120.9407 123.5752 115.4555 120.0676 120.5618 119.3597 110.95 110.1542 110.6125 109.9549 109.9056 105.1088 121.0051 118.3068 120.6879 121.0341 119.5011 119.4643 119.3161 120.5003 120.1827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 3 3 15 15 11 11 20 20 -1 -2 180.0969 estimate D2E/DX2|estimate D2E/DX2 180.0598 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 6 6 6 8 8 8 4 4 8 8 4 4 4 6 6 6 2 2 2 16 16 16 17 17 17 4 4 18 18 19 19 2 2 10 10 2 2 7 7 6 6 12 12 6 6 9 9 2 2 2 20 20 20 21 21 21 6 6 22 22 7 7 25 25 10 10 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 5 16 17 5 16 17 7 10 7 10 11 20 21 11 20 21 9 18 19 9 18 19 9 18 19 1 7 1 7 1 7 9 12 9 12 13 22 13 22 1 5 1 5 14 25 14 25 15 23 24 15 23 24 15 23 24 14 26 14 26 13 27 13 27 12 27 12 27 48.6202 -73.557 168.7905 -164.4309 73.3919 -44.2606 -21.404 162.4599 -166.533 17.3308 -75.0347 162.3145 47.581 71.0771 -51.5738 -166.3072 -54.8595 -177.9503 65.5658 67.927 -55.1638 -171.6478 -174.1912 62.718 -53.766 -145.9489 35.9285 -22.5612 159.3163 91.9398 -86.1828 0.3953 -177.6033 176.6115 -1.3872 176.8767 -1.9154 0.7083 -178.0838 173.3399 -8.5928 -8.6391 169.4281 0.8383 -179.3447 -177.2319 2.5851 -177.9736 -55.9822 59.7834 -56.0516 65.9398 -178.2946 60.3227 -177.6859 -61.9203 0.5456 -179.7149 179.3523 -0.9082 0.4093 -179.9418 -179.4034 0.2456 -1.1117 179.2382 179.1487 -0.5014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 162 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= 6109 LenP2D= 20983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.82D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00460 0.00668 0.00722 0.00845 0.01141 0.01534 0.01663 0.01952 0.02040 0.02086 0.02132 0.02135 0.02167 0.02294 0.03750 0.04366 0.04523 0.04677 0.05310 0.05467 0.05691 0.06039 0.06181 0.07574 0.08828 0.09028 0.09139 0.09284 0.11645 0.12955 0.15454 0.15992 0.15999 0.16019 0.16096 0.16353 0.19031 0.21061 0.21974 0.22188 0.22533 0.23161 0.23493 0.24353 0.24925 0.26412 0.28128 0.28662 0.29895 0.31658 0.31749 0.32051 0.32103 0.32189 0.32217 0.32299 0.32492 0.32641 0.33445 0.34124 0.34461 0.34598 0.35189 0.35416 0.37455 0.39051 0.40830 0.43006 0.44842 0.46125 0.46455 0.47382 0.78211 1.30190 RFO step: Lambda=-7.23135175D-07. 1 2 3 0.00174590 0.00000213 0.00000000 0.00000177 0.00000108 0.00000108 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 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 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 2.39573 2.80081 2.65242 2.76678 2.25565 2.90304 2.10514 2.08713 2.89167 2.08445 2.09585 2.72605 2.70122 2.80638 2.68410 2.96757 2.08522 2.08655 2.65756 2.06737 2.77726 2.08969 2.09030 2.65206 2.07037 2.68171 2.07137 2.06759 2.05912 2.04771 2.12164 1.93524 1.92772 1.88955 1.90603 1.92456 1.87997 1.93688 1.94080 1.91392 1.90574 1.88299 1.88179 2.09619 2.12776 2.05924 2.11659 2.09244 2.07190 1.97011 1.92402 1.89523 1.90995 1.89801 1.86320 2.11901 2.14900 2.01367 2.10715 2.10797 2.06805 1.95244 1.91399 1.91554 1.90734 1.90187 1.87081 2.12031 2.04013 2.12258 2.11600 2.07491 2.09224 2.07081 2.10902 2.10330 3.11241 3.12684 0.81668 -1.29869 2.93004 -2.66834 1.49948 -0.55498 -0.27895 2.86295 -3.06182 0.08008 -1.41505 2.72638 0.69091 1.37006 -0.77169 -2.80717 -0.96527 -3.09030 1.11333 1.16282 -0.96220 -3.04176 -3.05785 1.10031 -0.97925 -2.58238 0.61627 -0.43698 2.76167 1.60371 -1.48082 -0.10223 3.11249 3.03906 -0.02940 -3.12439 0.01237 0.01750 -3.12892 3.10832 -0.09143 -0.10556 2.97788 0.01736 3.13936 -3.05297 0.06903 -3.12415 -1.00502 1.04576 -0.97455 1.14458 -3.08783 1.05467 -3.10939 -1.05861 0.00707 3.13983 -3.12980 0.00296 0.00735 3.13828 -3.11372 0.01721 -0.01973 3.13249 3.13078 -0.00019 -0.00006 -0.00012 0.00023 -0.00002 0.00023 -0.00004 0.00002 0.00002 -0.00004 0.00000 -0.00002 -0.00003 0.00006 -0.00004 -0.00004 -0.00002 -0.00011 0.00004 -0.00004 -0.00004 0.00002 0.00002 0.00000 -0.00006 0.00000 -0.00005 0.00000 -0.00001 -0.00001 -0.00018 0.00019 0.00000 -0.00002 -0.00002 0.00004 0.00000 0.00001 0.00005 -0.00003 0.00003 -0.00001 -0.00007 0.00002 -0.00004 0.00015 -0.00011 0.00000 0.00007 -0.00007 -0.00006 0.00003 0.00004 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00005 0.00001 -0.00007 0.00004 -0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00006 0.00001 -0.00002 0.00000 0.00004 0.00001 0.00003 -0.00004 -0.00005 0.00001 -0.00001 -0.00004 -0.00002 -0.00003 -0.00005 -0.00003 -0.00004 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00003 0.00002 -0.00001 0.00004 -0.00004 0.00004 -0.00005 0.00002 -0.00007 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 0.00005 -0.00003 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00026 -0.00008 -0.00009 0.00001 -0.00004 0.00020 -0.00003 0.00002 -0.00013 -0.00009 0.00000 0.00009 -0.00002 -0.00016 0.00003 0.00010 -0.00008 0.00004 0.00002 0.00000 0.00017 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00007 0.00009 -0.00007 0.00003 -0.00004 0.00003 0.00005 0.00000 -0.00006 0.00002 -0.00023 0.00008 0.00003 0.00016 0.00003 0.00000 -0.00003 -0.00011 0.00002 0.00010 -0.00012 -0.00009 0.00033 -0.00030 0.00016 0.00004 -0.00009 0.00001 0.00013 -0.00001 0.00007 -0.00007 -0.00004 -0.00004 -0.00009 -0.00004 0.00001 0.00022 -0.00001 -0.00011 0.00012 0.00003 -0.00008 0.00004 0.00000 -0.00001 0.00001 -0.00043 -0.00060 -0.00010 -0.00011 -0.00010 0.00047 0.00045 0.00046 0.00043 -0.00059 -0.00015 -0.00117 -0.00309 -0.00255 -0.00274 -0.00251 -0.00198 -0.00216 -0.00003 -0.00011 -0.00019 -0.00002 -0.00010 -0.00017 0.00002 -0.00006 -0.00013 0.00077 -0.00012 0.00081 -0.00008 0.00107 0.00018 -0.00068 -0.00075 0.00030 0.00023 0.00083 0.00055 -0.00017 -0.00045 -0.00044 0.00047 -0.00038 0.00053 -0.00016 0.00009 -0.00021 0.00003 -0.00018 -0.00028 -0.00010 -0.00059 -0.00070 -0.00051 -0.00062 -0.00073 -0.00054 0.00003 0.00000 0.00030 0.00028 0.00001 0.00022 -0.00024 -0.00003 0.00006 -0.00016 0.00008 -0.00013 -0.00061 -0.00014 0.00038 -0.00008 0.00012 -0.00043 0.00007 0.00001 0.00032 0.00018 -0.00003 -0.00019 0.00014 0.00031 -0.00008 -0.00026 -0.00006 0.00001 -0.00008 -0.00007 -0.00034 0.00006 0.00004 -0.00001 0.00001 -0.00005 0.00002 0.00001 -0.00045 -0.00051 0.00035 0.00008 -0.00018 -0.00008 0.00013 -0.00001 0.00006 0.00040 -0.00017 0.00070 -0.00020 -0.00042 -0.00033 -0.00028 0.00042 -0.00013 0.00031 0.00007 -0.00039 0.00007 0.00011 -0.00024 0.00034 -0.00007 -0.00023 0.00019 0.00001 0.00002 0.00011 -0.00006 -0.00006 0.00020 -0.00009 0.00015 0.00002 0.00003 -0.00033 0.00005 0.00024 -0.00030 -0.00006 0.00017 -0.00011 -0.00004 0.00003 0.00000 0.00083 -0.00162 0.00217 0.00208 0.00215 0.00041 0.00032 0.00039 -0.00265 -0.00183 -0.00062 0.00020 0.00219 0.00162 0.00197 0.00019 -0.00039 -0.00003 0.00053 0.00063 0.00070 0.00044 0.00054 0.00061 0.00059 0.00068 0.00076 0.00144 -0.00276 0.00135 -0.00284 0.00061 -0.00358 0.00043 0.00075 -0.00035 -0.00003 -0.00083 -0.00103 -0.00003 -0.00023 -0.00189 0.00240 -0.00219 0.00210 0.00008 -0.00023 0.00036 0.00006 0.00020 0.00029 -0.00007 0.00064 0.00073 0.00037 0.00051 0.00060 0.00024 0.00004 -0.00026 0.00024 -0.00005 -0.00006 -0.00031 0.00025 0.00000 0.00001 0.00025 0.00031 0.00055 -0.00035 -0.00022 0.00030 -0.00007 0.00008 -0.00023 0.00004 0.00003 0.00019 0.00009 -0.00003 -0.00010 0.00012 0.00015 -0.00005 -0.00015 -0.00014 0.00005 -0.00006 -0.00007 -0.00017 0.00005 0.00003 -0.00004 0.00001 -0.00005 0.00001 0.00000 -0.00041 -0.00045 0.00043 0.00001 -0.00015 -0.00011 0.00016 0.00004 0.00006 0.00034 -0.00015 0.00047 -0.00012 -0.00040 -0.00017 -0.00026 0.00041 -0.00016 0.00020 0.00008 -0.00029 -0.00005 0.00002 0.00009 0.00004 0.00008 -0.00019 0.00009 0.00002 0.00015 0.00011 0.00001 -0.00012 0.00016 -0.00013 0.00007 -0.00002 0.00003 -0.00011 0.00004 0.00013 -0.00017 -0.00003 0.00009 -0.00007 -0.00004 0.00003 0.00001 0.00041 -0.00222 0.00207 0.00197 0.00205 0.00087 0.00077 0.00085 -0.00222 -0.00242 -0.00077 -0.00098 -0.00089 -0.00093 -0.00077 -0.00232 -0.00236 -0.00220 0.00050 0.00052 0.00052 0.00042 0.00044 0.00044 0.00061 0.00063 0.00063 0.00221 -0.00288 0.00217 -0.00292 0.00168 -0.00341 -0.00025 0.00001 -0.00005 0.00020 0.00000 -0.00048 -0.00020 -0.00068 -0.00232 0.00286 -0.00256 0.00263 -0.00008 -0.00014 0.00015 0.00009 0.00002 0.00001 -0.00017 0.00004 0.00003 -0.00014 -0.00011 -0.00012 -0.00030 0.00006 -0.00025 0.00054 0.00022 -0.00006 -0.00009 0.00001 -0.00003 0.00006 0.00010 0.00039 0.00042 2.39538 2.80058 2.65272 2.76671 2.25573 2.90281 2.10518 2.08716 2.89186 2.08454 2.09582 2.72595 2.70134 2.80653 2.68405 2.96742 2.08508 2.08660 2.65750 2.06730 2.77709 2.08975 2.09033 2.65202 2.07038 2.68166 2.07138 2.06759 2.05871 2.04726 2.12208 1.93525 1.92757 1.88943 1.90619 1.92460 1.88003 1.93723 1.94065 1.91439 1.90562 1.88259 1.88162 2.09594 2.12817 2.05908 2.11678 2.09253 2.07160 1.97006 1.92405 1.89532 1.90999 1.89810 1.86301 2.11910 2.14902 2.01382 2.10726 2.10798 2.06793 1.95260 1.91385 1.91561 1.90732 1.90190 1.87069 2.12035 2.04026 2.12241 2.11597 2.07500 2.09218 2.07077 2.10905 2.10332 3.11282 3.12462 0.81875 -1.29672 2.93210 -2.66747 1.50025 -0.55412 -0.28117 2.86053 -3.06260 0.07910 -1.41594 2.72545 0.69014 1.36774 -0.77405 -2.80936 -0.96477 -3.08978 1.11385 1.16324 -0.96176 -3.04132 -3.05725 1.10093 -0.97862 -2.58017 0.61339 -0.43482 2.75874 1.60539 -1.48423 -0.10248 3.11250 3.03901 -0.02920 -3.12439 0.01188 0.01730 -3.12961 3.10599 -0.08856 -0.10813 2.98050 0.01728 3.13922 -3.05282 0.06912 -3.12413 -1.00501 1.04559 -0.97451 1.14461 -3.08798 1.05456 -3.10951 -1.05891 0.00713 3.13958 -3.12926 0.00318 0.00730 3.13820 -3.11371 0.01719 -0.01966 3.13259 3.13117 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000049 0.006709 0.001746 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.325725e-06 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 1 2 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 10 10 11 11 11 12 12 13 13 14 9 4 6 8 15 5 16 17 9 18 19 7 10 9 12 11 20 21 13 22 15 23 24 14 25 14 26 27 1.2678 1.4821 1.4036 1.4641 1.1936 1.5362 1.114 1.1045 1.5302 1.103 1.1091 1.4426 1.4294 1.4851 1.4204 1.5704 1.1034 1.1042 1.4063 1.094 1.4697 1.1058 1.1061 1.4034 1.0956 1.4191 1.0961 1.0941 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A44 A45 A46 A47 A48 4 4 6 2 2 2 5 5 16 4 4 4 9 9 18 2 2 7 6 6 9 2 2 2 11 11 20 1 1 5 6 6 13 8 8 8 15 15 23 7 7 14 10 10 14 12 12 13 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 6 8 8 5 16 17 16 17 17 9 18 19 18 19 19 7 10 10 9 12 12 11 20 21 20 21 21 5 7 7 13 22 22 15 23 24 23 24 24 14 25 25 14 26 26 13 27 27 117.9791 117.3249 121.5612 110.8809 110.4502 108.263 109.2075 110.269 107.7143 110.9753 111.1994 109.6595 109.1907 107.8872 107.8184 120.1031 121.9114 117.9855 121.2714 119.8882 118.7109 112.8791 110.2385 108.5889 109.4319 108.7482 106.7537 121.4105 123.1286 115.375 120.731 120.7778 118.4906 111.8667 109.6633 109.7525 109.2825 108.969 107.1893 121.4847 116.8906 121.6149 121.2377 118.8838 119.8766 118.6489 120.838 120.5103 -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|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 3 15 11 20 -1 178.3282 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 6 6 6 8 8 8 4 4 8 8 4 4 4 6 6 6 2 2 2 16 16 16 17 17 17 4 4 18 18 19 19 2 2 10 10 2 2 7 7 6 6 12 12 6 6 9 9 2 2 2 20 20 20 21 21 21 6 6 22 22 7 7 25 25 10 10 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 5 16 17 5 16 17 7 10 7 10 11 20 21 11 20 21 9 18 19 9 18 19 9 18 19 1 7 1 7 1 7 9 12 9 12 13 22 13 22 1 5 1 5 14 25 14 25 15 23 24 15 23 24 15 23 24 14 26 14 26 13 27 13 27 12 27 12 46.7922 -74.4095 167.8791 -152.8847 85.9136 -31.7978 -15.9826 164.035 -175.4296 4.588 -81.0764 156.2101 39.586 78.4987 -44.2148 -160.8389 -55.306 -177.0611 63.7892 66.625 -55.1301 -174.2798 -175.2021 63.0428 -56.1069 -147.9594 35.3098 -25.0373 158.2319 91.8859 -84.8449 -5.8576 178.3324 174.1254 -1.6846 -179.0146 0.7087 1.0027 -179.2741 178.0935 -5.2384 -6.0484 170.6198 0.9946 179.872 -174.9223 3.9551 -179.0004 -57.5832 59.9177 -55.8379 65.5794 -176.9197 60.428 -178.1547 -60.6538 0.4049 179.8991 -179.3246 0.1696 0.4213 179.8104 -178.403 0.9861 -1.1302 179.4786 179.3805 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 188.1411999999999 AuxInfo=1/0/N:14,13,11,12,10,5,15,8,4,7,6,9,3,2,1/CRV:1.3,2.3,4.3,5.3,7.2,10.3,11.3,12.3,13.1,15.1/rA:27O1NN1CCC3C3CC3C3CC3C3C3C2HHHHHHHHHHHH/rB:;;s2;s4;s2;s6;s2;s1s5s7;s6;s8;s7;s10;s12s13;s3s11;s4;s4;s5;s5;s8;s8;s10;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.114562 0.000000 8.712808 4.876402 0.000000 3.585141 1.495874 5.574387 0.000000 2.380853 2.477316 7.060973 1.526292 0.000000 3.646109 1.414384 5.574430 2.484184 2.892164 0.000000 2.373458 2.452091 6.885788 2.845716 2.531990 1.419336 0.000000 5.565268 1.480893 3.473834 2.499331 3.809604 2.501630 3.793005 0.000000 1.213041 2.905496 7.578571 2.518071 1.517803 2.532924 1.476678 4.365279 0.000000 4.816174 2.465413 5.359062 3.785444 4.302447 1.417427 2.444106 2.901101 3.814426 0.000000 6.121271 2.529236 2.605437 3.193774 4.625017 3.190866 4.383888 1.546475 5.010801 3.377303 0.000000 2.830956 3.733417 7.796035 4.243792 3.817491 2.442070 1.406665 4.937603 2.477097 2.800656 5.392523 0.000000 5.031399 3.729780 6.499647 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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 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 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0.84005 0.82783 0.15210 0.20410 0.21255 1.17433 0.81423 0.73204 0.63927 0.90891 0.79977 0.92097 0.10251 0.09614 0.20549 1.17422 0.81411 0.72307 0.65925 0.86179 0.91027 0.92830 0.05243 0.17831 0.21454 1.17438 0.81381 0.76604 0.34187 0.89977 0.89221 0.78886 -0.08827 -0.09471 0.15403 1.17423 0.81383 0.74675 0.43819 0.89923 0.91890 0.83794 -0.15488 -0.01333 0.21779 1.17434 0.81423 0.73222 0.66393 0.77839 0.96254 0.88355 0.06334 0.27186 0.10116 1.17452 0.81377 0.79030 0.30152 0.85456 0.93864 0.71809 0.08591 0.08931 0.14768 1.17427 0.81406 0.74724 0.50958 0.93403 0.90651 0.81829 0.16997 0.03126 0.26477 1.17420 0.81425 0.72527 0.64192 0.84322 0.95069 0.91277 0.07634 0.20206 0.10165 1.17438 0.81396 0.75602 0.55849 0.94388 0.92918 0.74311 0.18710 0.04848 0.21144 1.17441 0.81406 0.75796 0.53368 0.91215 0.94677 0.75226 -0.00294 0.13764 0.21329 1.17433 0.81415 0.75045 0.52312 0.91056 0.93635 0.79224 0.05488 0.07442 0.22907 1.17458 0.81375 0.78240 0.30055 0.95089 0.80001 0.79980 0.12561 0.21020 0.20682 0.51262 0.26783 0.51200 0.26301 0.50512 0.25406 0.50365 0.25027 0.51007 0.24196 0.50975 0.24128 0.52033 0.24058 0.49832 0.22211 0.50210 0.23128 0.51054 0.21329 0.51772 0.24850 0.51874 0.24141 0.1286 0.3763 0.6566 0.7676 -126.0662 -77.8447 -88.4897 11.4102 -1.5666 1.2843 -28.5993 19.6221 8.9772 11.4102 -1.5666 1.2843 -156.9483 -11.3869 5.0797 1.9608 -14.7918 21.8124 7.3663 4.7563 8.0287 -12.3626 -4423.9964 -1225.6152 -224.6860 242.0845 30.5182 41.0421 10.4952 -0.8365 9.2514 -761.8557 -559.5924 -271.9495 35.1783 -1.2239 -4.1546 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 0 188.1411999999999 AuxInfo=1/0/N:14,13,11,12,10,5,15,8,4,7,6,9,3,2,1/CRV:1.3,2.3,4.3,5.3,7.2,10.3,11.3,12.3,13.1,15.1/rA:27O1NN1CCC3C3CC3C3CC3C3C3C2HHHHHHHHHHHH/rB:;;s2;s4;s2;s6;s2;s1s5s7;s6;s8;s7;s10;s12s13;s3s11;s4;s4;s5;s5;s8;s8;s10;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.186238 0.000000 8.999239 4.928171 0.000000 3.656730 1.482123 5.699571 0.000000 2.443528 2.485910 7.169590 1.536225 0.000000 3.718867 1.403599 5.697645 2.473606 2.895983 0.000000 2.422925 2.466205 7.068278 2.845398 2.548463 1.442564 0.000000 5.647980 1.464117 3.544375 2.516454 3.791465 2.502993 3.819679 0.000000 1.267767 2.920715 7.767247 2.526753 1.530206 2.551578 1.485072 4.383643 0.000000 4.882875 2.476789 5.483255 3.793125 4.316793 1.429426 2.461598 2.927393 3.835468 0.000000 6.388935 2.529329 2.662974 3.290310 4.740956 3.275039 4.532730 1.570370 5.185952 3.434167 0.000000 2.868746 3.758671 8.007759 4.254794 3.851261 2.477998 1.420367 4.979147 2.499900 2.821508 5.553942 0.000000 5.093111 3.756761 6.665419 4.922807 5.169627 2.464849 2.825819 4.332528 4.307118 1.406319 4.708836 2.427569 0.000000 4.271403 4.276095 7.852607 5.126533 5.001184 2.872752 2.463562 5.203824 3.801632 2.462010 5.644764 1.403409 1.419102 0.000000 7.828981 3.818226 1.193639 4.591203 6.063774 4.585038 5.922603 2.518953 6.607299 4.491297 1.469662 6.892022 5.721884 6.825751 0.000000 3.794610 2.142756 5.744738 1.113990 2.174163 2.886276 3.124785 3.009474 2.821400 4.115725 3.246734 4.416950 5.152303 5.290711 4.603433 0.000000 4.546246 2.107724 5.476199 1.104463 2.180688 3.370838 3.892956 2.593180 3.485596 4.580748 3.421007 5.311541 5.818023 6.139659 4.484562 1.791519 0.000000 2.594967 3.447879 7.855576 2.191396 1.103043 3.929294 3.446565 4.652108 2.160531 5.357932 5.462129 4.643739 6.170673 5.890863 6.763639 2.494907 2.556724 0.000000 2.961200 2.769990 7.404839 2.176339 1.109077 3.210876 2.991039 3.942670 2.148046 4.526568 5.166115 4.218502 5.391036 5.285489 6.371388 3.092480 2.492094 1.787583 0.000000 6.164181 2.116362 3.568000 3.417913 4.477420 2.717762 4.123658 1.103449 4.906034 2.677842 2.199234 5.100787 4.028389 5.084415 2.742920 4.010230 3.533718 5.439286 4.439937 0.000000 6.068972 2.096061 3.607155 2.633872 3.904436 3.375885 4.553484 1.104155 4.829674 3.963850 2.190850 5.820579 5.366913 6.174798 2.767636 3.242950 2.233935 4.624723 3.919297 1.771771 0.000000 5.863595 2.742784 4.619655 4.187241 4.969979 2.200122 3.465423 2.602613 4.740960 1.094007 2.979480 3.914954 2.154619 3.439102 3.748564 4.530576 4.779150 6.011591 5.112427 2.073243 3.639415 0.000000 6.267325 2.776075 3.209261 3.700072 5.006184 3.027269 4.232450 2.203987 5.121743 2.879067 1.105817 5.028008 3.973255 4.939936 2.110945 3.532808 4.113154 5.785719 5.512991 2.570084 3.103525 2.467746 0.000000 6.232845 2.795163 3.204950 3.036110 4.545105 3.674088 4.707180 2.205382 5.104425 4.136093 1.106142 5.813081 5.364351 6.105924 2.107205 2.698514 3.092844 5.073681 5.132558 3.110024 2.529009 3.894967 1.780269 0.000000 2.495783 4.614510 9.026091 4.848940 4.158413 3.450369 2.150679 5.928700 2.650503 3.916328 6.509490 1.095594 3.436550 2.186753 7.889062 4.950805 5.907323 4.760221 4.543170 6.118689 6.699963 5.010040 6.009140 6.659794 0.000000 6.168018 4.634371 6.817202 5.894796 6.232120 3.449372 3.921891 4.961540 5.402727 2.160650 5.200264 3.423456 1.096122 2.182897 6.003894 6.109772 6.732928 7.246525 6.412026 4.487896 6.011426 2.457643 4.384251 5.965783 4.351880 0.000000 4.932236 5.370165 8.777315 6.190088 5.977250 3.966842 3.456640 6.271049 4.675456 3.451402 6.648941 2.177357 2.188038 1.094120 7.784745 6.310950 7.216798 6.814310 6.248418 6.098930 7.254971 4.335097 5.873222 7.116209 2.538645 2.520608 0.000000 0.9946189 0.3891814 0.2909379 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. 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 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 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= 6088 LenP2D= 20861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.15D-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 -648.080635958249 -648.053301085097 0.027334873152 -648.231440643324 -0.178139558227 -648.300923679847 -0.069483036523 -648.316929497880 -0.016005818033 -648.319466524366 -0.002537026485 -648.319747714891 -0.000281190525 -648.319771591933 -0.000023877042 -648.319777632910 -0.000006040977 -648.319808715690 -0.000031082780 -648.319808813914 -0.000000098224 -648.319808875752 -0.000000061838 -648.319808919949 -0.000000044197 -648.319808932128 -0.000000012179 -648.319808932634 -0.000000000506 -648.319808932680 -0.000000000046 -648.319808932690 -0.000000000010 -648.319808932695 -0.000000000005 -648.319808933 18 6.456138208587e+02 -3.353544390848e+03 1.137053074880e+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. 5.05978093e-02 1.48063166e-01 2.58314498e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.073432658 0.014638954 -0.028314201 0.008842261 0.005751697 -0.009585723 0.083969321 -0.017018581 0.011598015 0.005192544 -0.001100335 0.008361948 0.001191214 0.012695130 0.004804008 0.012226992 0.010871478 0.010259737 -0.003839286 0.000504373 -0.003171823 -0.008066208 -0.000618254 0.018078986 0.060158087 -0.007862204 0.022600881 0.005834125 0.002880720 0.001697452 -0.011771387 -0.000596986 -0.013157109 -0.009827916 0.000952676 -0.004323676 0.002673982 -0.011674698 0.000771456 -0.007724169 -0.007710832 -0.002025862 -0.071484574 0.014284286 -0.014054370 -0.001050979 -0.001036930 -0.000257621 -0.001885947 -0.004774818 -0.001711017 -0.000369774 -0.004143937 -0.001313513 0.002909270 -0.003034003 -0.001172543 0.000739498 0.006554915 -0.005415379 -0.003111782 -0.004378134 -0.003779792 0.003444108 -0.001977112 0.000585128 0.004040103 0.003857856 0.004698915 0.002384335 -0.002486723 0.004541766 0.000766971 0.001777060 0.000444177 0.001542312 -0.002416479 0.000456069 -0.003350439 -0.003939121 -0.000615909 0.083969321 0.017892495 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -648.330847934602 -648.330890756763 -0.000042822160 -648.330885074965 0.000005681798 -648.330891451527 -0.000006376562 -648.330992346589 -0.000100895062 -648.330992458167 -0.000000111578 -648.330992490911 -0.000000032744 -648.330992571950 -0.000000081039 -648.330992596974 -0.000000025024 -648.330992597630 -0.000000000656 -648.330992597676 -0.000000000047 -648.330992597693 -0.000000000016 -648.330992597673 0.000000000020 -648.330992598 13 6.450446165565e+02 -3.332668671122e+03 1.126947959772e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.750834 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13254 0.85915 0.97610 0.86647 1.05821 1.32674 0.97881 0.23712 0.44053 0.34976 1.15912 0.83113 0.80966 0.73174 0.94654 0.95258 1.18934 0.08512 0.06488 0.38712 1.16045 0.82961 0.95493 0.75065 1.04757 0.82991 0.82745 0.16233 0.21967 0.22596 1.17432 0.81425 0.73248 0.63708 0.90976 0.79716 0.92797 0.10815 0.09362 0.20551 1.17423 0.81413 0.72368 0.65819 0.85727 0.91094 0.92539 0.04795 0.17986 0.20971 1.17440 0.81385 0.76434 0.35989 0.89437 0.88971 0.78434 -0.09276 -0.09925 0.17049 1.17427 0.81388 0.74480 0.45912 0.89007 0.91078 0.83323 -0.17431 -0.02731 0.23518 1.17432 0.81424 0.73353 0.65916 0.77709 0.97010 0.88498 0.05426 0.26660 0.10879 1.17461 0.81381 0.78829 0.33910 0.84958 0.92455 0.69247 0.06996 0.09102 0.16815 1.17430 0.81409 0.74601 0.52385 0.92921 0.89733 0.81593 0.15866 0.02721 0.27400 1.17424 0.81422 0.72780 0.64399 0.82906 0.95412 0.91081 0.06692 0.19976 0.11373 1.17441 0.81398 0.75679 0.56768 0.94695 0.92224 0.73218 0.18344 0.04852 0.21230 1.17445 0.81408 0.75824 0.54572 0.90897 0.94075 0.74222 -0.00680 0.13378 0.22198 1.17436 0.81418 0.74987 0.53435 0.90632 0.92927 0.78611 0.05278 0.07503 0.23898 1.17466 0.81382 0.78720 0.32826 0.93377 0.78141 0.78876 0.11384 0.21758 0.20944 0.51193 0.26162 0.51529 0.26026 0.50671 0.24903 0.50501 0.25061 0.51408 0.23235 0.51397 0.23805 0.51749 0.24995 0.50365 0.21630 0.50521 0.22919 0.50985 0.21245 0.51570 0.25426 0.51499 0.24840 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 N N C C C C C C C C C C C C H H H H H H H H H H H H -0.225439 -0.157245 -0.008541 -0.400300 -0.501349 0.340636 0.140308 -0.443075 0.088464 -0.360600 -0.434642 -0.358493 -0.233367 -0.261248 -0.148744 0.226457 0.224451 0.244255 0.244379 0.253563 0.247975 0.232558 0.280050 0.265600 0.277690 0.230045 0.236610 0.00000 2.10079582e-01 1.11194058e-01 1.21947925e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5340 0.2826 0.3100 0.6790 -129.6019 -77.9473 -88.2014 12.0179 -2.5850 1.1493 -31.0184 20.6362 10.3822 12.0179 -2.5850 1.1493 -158.3725 -13.6607 1.9089 4.0207 -22.2606 6.1106 6.7936 6.2037 4.9410 -9.1122 -4755.0891 -1236.3838 -195.8044 257.7164 -30.8910 45.7936 4.3364 -9.6501 4.7158 -800.8493 -582.2588 -270.8457 30.7540 -2.4933 -7.4465 0 -648.3309926 4.996E-9 6.393E-5 -23.0613949,15.3425197,7.7188752,8.9350454,-1.921915,0.8545098 C01 [X(C12H12N2O1)] 0.2100796 0.1111941 0.1219479 @ 0.000076504 -0.000010955 -0.000068789 0.000044162 0.000087003 0.000014387 0.000225320 -0.000009916 0.000068123 0.000003193 -0.000038448 0.000005622 0.000113237 0.000018008 -0.000054035 -0.000079264 -0.000026508 -0.000013305 0.000063072 -0.000063433 -0.000102055 -0.000030373 0.000091380 0.000055493 -0.000133107 -0.000022649 0.000279202 -0.000097913 -0.000061757 -0.000015388 -0.000049916 0.000018460 0.000010978 0.000023069 0.000010391 0.000011962 0.000005813 0.000019397 0.000018237 0.000014576 0.000021653 -0.000021712 -0.000205525 -0.000018905 -0.000086695 0.000016977 -0.000031636 -0.000018105 0.000022232 -0.000006844 0.000024105 0.000014807 -0.000007932 -0.000025361 -0.000061625 -0.000049440 -0.000016567 0.000001451 0.000103742 -0.000051200 0.000048204 0.000015693 0.000009592 -0.000039206 -0.000028832 -0.000047984 0.000001420 -0.000033219 0.000026535 0.000016275 0.000015924 0.000016970 -0.000001537 -0.000001372 -0.000011154 0.000004473 0.000002931 -0.000015097 0.000003680 0.000007261 0.000006242 188.1411999999999 AuxInfo=1/0/N:14,13,11,12,10,5,15,8,4,7,6,9,3,2,1/CRV:1.3,2.3,4.3,5.3,7.2,10.3,11.3,12.3,13.1,15.1/rA:27O1NN1CCC3C3CC3C3CC3C3C3C2HHHHHHHHHHHH/rB:;;s2;s4;s2;s6;s2;s1s5s7;s6;s8;s7;s10;s12s13;s3s11;s4;s4;s5;s5;s8;s8;s10;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000268230 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:14,13,11,12,10,5,15,8,4,7,6,9,3,2,1/CRV:1.3,2.3,4.3,5.3,7.2,10.3,11.3,12.3,13.1,15.1/rA:27O1NN1CCC3C3CC3C3CC3C3C3C2HHHHHHHHHHHH/rB:;;s2;s4;s2;s6;s2;s1s5s7;s6;s8;s7;s10;s12s13;s3s11;s4;s4;s5;s5;s8;s8;s10;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21531.inp" -scrdir="/scratch/" chk=000268230-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 000268230 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 14 14 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 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 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 2 2 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 (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| 0.000276 0.000066 0.011698 0.003892 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.567936e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 912.3450892112 174 408 174 53 53 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 0 188.1411999999999 AuxInfo=1/0/N:14,13,11,12,10,5,15,8,4,7,6,9,3,2,1/CRV:1.3,2.3,4.3,5.3,7.2,10.3,11.3,12.3,13.1,15.1/rA:27O1NN1CCC3C3CC3C3CC3C3C3C2HHHHHHHHHHHH/rB:;;s2;s4;s2;s6;s2;s1s5s7;s6;s8;s7;s10;s12s13;s3s11;s4;s4;s5;s5;s8;s8;s10;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.186238 0.000000 8.999239 4.928171 0.000000 3.656730 1.482123 5.699572 0.000000 2.443529 2.485910 7.169590 1.536224 0.000000 3.718868 1.403599 5.697645 2.473606 2.895984 0.000000 2.422925 2.466205 7.068278 2.845398 2.548464 1.442564 0.000000 5.647980 1.464117 3.544375 2.516455 3.791465 2.502994 3.819679 0.000000 1.267766 2.920716 7.767248 2.526754 1.530208 2.551578 1.485072 4.383644 0.000000 4.882875 2.476789 5.483255 3.793125 4.316793 1.429425 2.461598 2.927393 3.835468 0.000000 6.388935 2.529329 2.662973 3.290311 4.740956 3.275039 4.532730 1.570369 5.185952 3.434167 0.000000 2.868746 3.758671 8.007759 4.254794 3.851261 2.477998 1.420367 4.979147 2.499900 2.821508 5.553943 0.000000 5.093112 3.756762 6.665419 4.922807 5.169628 2.464849 2.825820 4.332528 4.307119 1.406319 4.708836 2.427570 0.000000 4.271403 4.276095 7.852607 5.126533 5.001185 2.872752 2.463562 5.203824 3.801632 2.462010 5.644764 1.403409 1.419102 0.000000 7.828981 3.818226 1.193639 4.591204 6.063773 4.585038 5.922602 2.518953 6.607299 4.491297 1.469661 6.892022 5.721884 6.825751 0.000000 3.794610 2.142756 5.744737 1.113990 2.174163 2.886276 3.124785 3.009474 2.821400 4.115725 3.246734 4.416951 5.152303 5.290711 4.603433 0.000000 4.546246 2.107724 5.476199 1.104463 2.180687 3.370838 3.892956 2.593180 3.485596 4.580748 3.421007 5.311541 5.818023 6.139659 4.484563 1.791519 0.000000 2.594967 3.447879 7.855576 2.191395 1.103042 3.929294 3.446565 4.652108 2.160532 5.357931 5.462129 4.643739 6.170673 5.890863 6.763639 2.494907 2.556723 0.000000 2.961200 2.769990 7.404839 2.176338 1.109076 3.210877 2.991040 3.942671 2.148047 4.526568 5.166115 4.218502 5.391037 5.285489 6.371389 3.092479 2.492094 1.787582 0.000000 6.164182 2.116362 3.568000 3.417913 4.477420 2.717763 4.123658 1.103449 4.906035 2.677842 2.199234 5.100788 4.028389 5.084416 2.742920 4.010231 3.533718 5.439286 4.439938 0.000000 6.068971 2.096061 3.607155 2.633872 3.904436 3.375886 4.553484 1.104156 4.829675 3.963850 2.190850 5.820580 5.366913 6.174798 2.767637 3.242949 2.233935 4.624723 3.919297 1.771771 0.000000 5.863595 2.742784 4.619655 4.187241 4.969979 2.200122 3.465422 2.602613 4.740960 1.094007 2.979480 3.914955 2.154619 3.439102 3.748564 4.530576 4.779149 6.011591 5.112427 2.073243 3.639416 0.000000 6.267325 2.776075 3.209261 3.700072 5.006184 3.027269 4.232450 2.203987 5.121744 2.879067 1.105817 5.028009 3.973255 4.939935 2.110945 3.532809 4.113155 5.785719 5.512992 2.570084 3.103525 2.467745 0.000000 6.232845 2.795164 3.204950 3.036110 4.545105 3.674089 4.707180 2.205382 5.104426 4.136093 1.106142 5.813082 5.364352 6.105924 2.107205 2.698515 3.092844 5.073681 5.132559 3.110025 2.529010 3.894967 1.780270 0.000000 2.495783 4.614510 9.026091 4.848940 4.158414 3.450368 2.150679 5.928700 2.650503 3.916328 6.509490 1.095593 3.436550 2.186753 7.889061 4.950805 5.907323 4.760221 4.543170 6.118690 6.699963 5.010040 6.009140 6.659795 0.000000 6.168018 4.634370 6.817203 5.894796 6.232120 3.449372 3.921891 4.961540 5.402727 2.160650 5.200265 3.423456 1.096121 2.182896 6.003894 6.109773 6.732929 7.246525 6.412026 4.487897 6.011427 2.457643 4.384251 5.965784 4.351880 0.000000 4.932237 5.370164 8.777315 6.190089 5.977251 3.966842 3.456640 6.271049 4.675456 3.451401 6.648941 2.177357 2.188038 1.094120 7.784744 6.310950 7.216798 6.814310 6.248419 6.098930 7.254971 4.335097 5.873221 7.116209 2.538646 2.520607 0.000000 C12H12N2O 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 0 188.1411999999999 AuxInfo=1/0/N:14,13,11,12,10,5,15,8,4,7,6,9,3,2,1/CRV:1.3,2.3,4.3,5.3,7.2,10.3,11.3,12.3,13.1,15.1/rA:27O1NN1CCC3C3CC3C3CC3C3C3C2HHHHHHHHHHHH/rB:;;s2;s4;s2;s6;s2;s1s5s7;s6;s8;s7;s10;s12s13;s3s11;s4;s4;s5;s5;s8;s8;s10;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9946188 0.3891814 0.2909379 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= 6088 LenP2D= 20861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.15D-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= 169 169 169 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -648.094653603556 -648.020487714610 0.074165888946 -648.233285007866 -0.212797293256 -648.313036244040 -0.079751236174 -648.326897676067 -0.013861432026 -648.330406757581 -0.003509081514 -648.330845628426 -0.000438870845 -648.330906734272 -0.000061105846 -648.330913750028 -0.000007015756 -648.330992337391 -0.000078587363 -648.330992231084 0.000000106307 -648.330992539072 -0.000000307988 -648.330992585562 -0.000000046489 -648.330992619768 -0.000000034206 -648.330992621508 -0.000000001740 -648.330992621607 -0.000000000099 -648.330992621650 -0.000000000043 -648.330992621641 0.000000000009 -648.330992622 18 6.450446143012e+02 -3.332668624055e+03 1.126947927920e+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=118595571. 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= 7.63D-15 1.19D-09 XBig12= 4.79D+02 1.49D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.63D-15 1.19D-09 XBig12= 1.92D+02 2.59D+00. 81 vectors produced by pass 2 Test12= 7.63D-15 1.19D-09 XBig12= 8.52D-01 9.07D-02. 81 vectors produced by pass 3 Test12= 7.63D-15 1.19D-09 XBig12= 4.49D-04 2.02D-03. 55 vectors produced by pass 4 Test12= 7.63D-15 1.19D-09 XBig12= 6.64D-08 5.26D-05. 6 vectors produced by pass 5 Test12= 7.63D-15 1.19D-09 XBig12= 1.24D-11 2.56D-07. 2 vectors produced by pass 6 Test12= 7.63D-15 1.19D-09 XBig12= 1.69D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 387 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.283 0.006 161.003 -14.045 0.866 78.552 384.983 -20.076 311.931 -54.311 7.222 133.551 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1338.300S Thu Mar 1 16:28:53 2018 -18.75083 -14.05039 -14.02782 -9.98890 -9.97356 -9.97296 -9.96437 -9.96322 -9.96183 -9.92567 -9.92179 -9.92042 -9.91907 -9.91677 -9.91123 -0.94521 -0.90250 -0.85025 -0.78795 -0.75663 -0.72498 -0.70017 -0.68638 -0.63346 -0.60462 -0.58312 -0.54159 -0.50325 -0.49601 -0.48195 -0.46381 -0.45173 -0.44851 -0.41885 -0.41343 -0.39894 -0.39389 -0.39130 -0.38086 -0.36892 -0.35900 -0.35415 -0.34367 -0.32623 -0.31595 -0.31146 -0.30977 -0.30757 -0.30201 -0.27508 -0.23928 -0.20198 -0.19230 -0.09632 -0.04334 -0.02832 -0.02422 -0.00958 0.04995 0.05580 0.06905 0.07902 0.09455 0.10058 0.10273 0.11066 0.11578 0.12596 0.13101 0.14426 0.14567 0.15227 0.15945 0.16456 0.18022 0.18643 0.19140 0.20045 0.20411 0.20763 0.22778 0.23156 0.25061 0.25767 0.27257 0.27629 0.28532 0.28754 0.29494 0.30654 0.30750 0.31291 0.32029 0.33109 0.34295 0.34744 0.35756 0.36349 0.37260 0.37772 0.37855 0.38934 0.39235 0.40451 0.41650 0.41882 0.43760 0.44309 0.45169 0.45526 0.47883 0.49041 0.49307 0.53458 0.54967 0.55435 0.56569 0.59338 0.60814 0.61322 0.62297 0.63136 0.66147 0.67049 0.70257 0.73845 0.74311 0.77976 0.79210 0.81311 0.84452 0.85498 0.87380 0.88067 0.90027 0.92781 0.93963 0.95641 0.97130 0.98568 1.00007 1.05470 1.07008 1.07551 1.08757 1.12201 1.14919 1.16299 1.16713 1.19269 1.22092 1.26200 1.28638 1.32249 1.34560 1.36632 1.45924 1.54691 1.67749 22.28888 22.42265 22.49401 22.52681 22.55830 22.56786 22.59327 22.62566 22.64799 22.67038 22.69752 22.76969 31.46966 31.53540 41.54882 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 N N C C C C C C C C C C C C H H H H H H H H H H H H -0.225442 -0.157170 -0.008538 -0.400362 -0.501411 0.340662 0.140267 -0.443070 0.088493 -0.360602 -0.434664 -0.358498 -0.233366 -0.261250 -0.148747 0.226474 0.224460 0.244271 0.244394 0.253563 0.247973 0.232555 0.280052 0.265609 0.277689 0.230047 0.236610 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 N N C C C C C C C C C C C C -0.225442 -0.157170 -0.008538 0.050573 -0.012747 0.340662 0.140267 0.058466 0.088493 -0.128047 0.110997 -0.080809 -0.003318 -0.024641 -0.148747 0.00000 -2.09221846e-01 -1.13436594e-01 1.21368981e-01 1.94282968e+02 6.48681026e-03 1.61002628e+02 -1.40446440e+01 8.66000599e-01 7.85518684e+01 -6.2890 -0.0006 -0.0005 0.0005 2.9555 10.2535 40.2264 41.6994 94.5191 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 40.1607 41.6560 94.4886 108.6246 142.9588 158.1511 194.4668 231.7460 288.7111 336.4694 353.0124 382.7968 399.6823 445.5967 458.0448 490.5351 526.7571 541.3792 552.4591 584.4647 667.9030 685.5621 749.6111 765.5559 771.2216 780.0492 852.2147 861.4741 928.3811 945.6580 968.6277 982.2814 994.3333 1021.7353 1030.0785 1050.0063 1064.3242 1079.2282 1117.9524 1153.2976 1180.7890 1187.8578 1216.0163 1233.5426 1264.7392 1281.3937 1290.8220 1298.7809 1325.4929 1346.2726 1354.5088 1382.4352 1398.3349 1432.2786 1451.1587 1455.8883 1465.7281 1489.9303 1502.6574 1566.3837 1583.9798 1623.7082 2196.4195 2919.9137 2988.2673 3003.0059 3020.9425 3048.8873 3055.7892 3084.3992 3084.5524 3131.1962 3145.5374 3158.0157 3171.5694 6.7313 7.0109 4.0128 2.9324 3.7336 6.5369 2.8892 4.0217 4.5003 4.5217 2.8452 3.6678 3.0643 4.4263 6.1883 4.4945 3.2736 4.1739 4.3131 3.5942 3.6505 4.5776 3.7864 1.3368 1.3908 3.1714 1.9934 1.5240 2.5573 4.8836 1.3694 4.4461 1.3418 2.5908 2.6655 2.1716 2.3385 2.4390 1.9329 1.4997 1.0982 1.3037 1.6337 1.4317 2.2661 1.3172 1.6932 1.4056 1.3755 1.7102 1.2297 4.1944 2.0328 1.0967 1.2949 1.8679 1.3883 1.2516 1.5760 6.7456 9.3086 6.8620 12.4182 1.0703 1.0647 1.0589 1.0602 1.0924 1.1012 1.0971 1.1043 1.0860 1.0890 1.0933 1.1002 0.0064 0.0072 0.0211 0.0204 0.0450 0.0963 0.0644 0.1273 0.2210 0.3016 0.2089 0.3167 0.2884 0.5178 0.7650 0.6372 0.5352 0.7208 0.7756 0.7234 0.9595 1.2676 1.2536 0.4616 0.4874 1.1370 0.8530 0.6664 1.2986 2.5731 0.7570 2.5275 0.7816 1.5935 1.6664 1.4106 1.5608 1.6738 1.4233 1.1753 0.9021 1.0838 1.4233 1.2836 2.1357 1.2743 1.6623 1.3970 1.4238 1.8263 1.3293 4.7229 2.3419 1.3256 1.6066 2.3326 1.7573 1.6371 2.0967 9.7515 13.7605 10.6590 35.2973 5.3762 5.6014 5.6263 5.7005 5.9827 6.0586 6.1494 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