Gaussian 09 GINC-KIMIK2073 CBGUSER 000223829 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:18,17,15,14,12,10,9,11,13,7,16,6,5,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s3;s7;s5;s6s9;s5;s4;s8s11;s6;s12;s2s8;s14s15;s16;s7;s9;s10;s11;s12;s13;s14;s15;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27959.inp" -scrdir="/scratch/" chk=000223829.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 000223829 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 16 14 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 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 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 R33 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 18 18 18 2 31 16 4 5 7 6 12 9 11 10 14 8 19 13 16 10 20 21 13 22 15 23 24 17 25 17 26 18 27 28 29 30 1.3933 1.0142 1.3049 1.4578 1.415 1.4198 1.4152 1.4209 1.4471 1.4212 1.4476 1.4208 1.3854 1.0931 1.4193 1.4883 1.3568 1.0896 1.0899 1.3791 1.0897 1.381 1.0915 1.089 1.3807 1.089 1.4145 1.089 1.4959 1.0887 1.1027 1.0998 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 2 1 4 4 5 3 3 6 3 3 9 4 4 10 3 3 8 7 7 13 5 5 10 6 6 9 5 5 13 4 4 15 8 8 11 6 6 17 12 12 17 2 2 8 14 14 15 16 16 16 28 28 29 1 2 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 31 16 5 7 7 6 12 12 9 11 11 10 14 14 8 19 19 13 16 16 10 20 20 9 21 21 13 22 22 15 23 23 11 24 24 17 25 25 17 26 26 8 18 18 15 27 27 28 29 30 29 30 30 102.3118 113.6589 119.3566 121.8183 118.8251 119.2889 121.9884 118.7227 119.7762 119.6635 120.5603 119.752 119.7058 120.5421 120.7295 119.2876 119.9819 120.2655 120.6793 119.0532 120.8753 117.85 121.2747 120.9505 117.8087 121.2408 120.7134 119.005 120.2815 120.804 119.0862 120.1097 119.8002 119.4835 120.7149 120.4436 119.0866 120.4698 120.2805 120.4681 119.2513 116.6241 126.0844 117.2915 120.0433 120.6467 119.31 111.249 110.9785 112.1695 106.6892 107.6791 107.8318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 31 1 1 5 5 7 7 4 4 7 7 4 4 5 5 3 3 12 12 3 3 6 6 3 3 11 11 3 3 9 9 4 4 14 14 4 4 10 10 3 3 19 19 7 7 16 16 7 7 13 13 5 5 20 20 5 5 22 22 4 4 23 23 6 6 25 25 12 12 26 26 2 2 2 8 8 8 1 2 2 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 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 2 16 16 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 12 12 12 12 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 8 8 8 8 13 13 13 13 16 16 16 16 10 10 10 10 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 16 8 18 6 12 6 12 9 11 9 11 8 19 8 19 10 14 10 14 15 23 15 23 10 20 10 20 13 22 13 22 9 21 9 21 17 25 17 25 13 16 13 16 11 24 11 24 2 18 2 18 6 21 6 21 8 24 8 24 17 26 17 26 15 27 15 27 14 27 14 27 28 29 30 28 29 30 -179.7977 -179.6929 0.3533 -0.2765 179.6805 179.7363 -0.3066 0.197 -179.7507 -179.8154 0.2368 -179.759 0.6095 0.2538 -179.3777 0.1703 -179.8944 -179.7882 0.1472 179.9177 -0.2297 -0.125 179.7276 -0.0085 -179.9906 179.9388 -0.0433 -0.4124 179.4765 179.6403 -0.4708 0.0185 179.9508 -179.9163 0.016 -0.0664 179.971 179.8685 -0.0942 -0.5749 178.8899 179.0541 -1.4811 0.3987 -179.1742 -179.0748 1.3524 53.3361 -126.7059 -127.1927 52.7653 -0.1018 179.9683 179.8797 -0.0502 0.0965 179.664 -179.791 -0.2235 0.0198 179.966 -179.8313 0.1149 -0.0405 -179.9882 179.9216 -0.0261 0.0643 -179.9873 -179.8825 0.0658 -26.6878 91.9391 -147.3716 153.3586 -88.0145 32.6749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8096 LenP2D= 26923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.63D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00621 0.01431 0.01560 0.01569 0.01601 0.01689 0.01732 0.01738 0.01767 0.01777 0.01965 0.01979 0.01985 0.02007 0.02021 0.02035 0.02073 0.02078 0.02112 0.02132 0.02149 0.02176 0.02217 0.02252 0.03967 0.07250 0.07596 0.14076 0.15732 0.15974 0.16000 0.16000 0.16000 0.16000 0.16002 0.16011 0.16014 0.16044 0.16138 0.17239 0.22006 0.22265 0.22328 0.22630 0.22966 0.23624 0.24441 0.24621 0.24717 0.24998 0.25146 0.26464 0.27956 0.32872 0.33482 0.33769 0.33859 0.34135 0.34547 0.34716 0.34836 0.34853 0.34876 0.34928 0.34941 0.34956 0.35051 0.36063 0.37361 0.38739 0.39437 0.39667 0.40029 0.40516 0.41884 0.42341 0.42777 0.44342 0.45825 0.46585 0.47260 0.48399 0.49721 0.50307 0.52680 0.72794 RFO step: Lambda=-6.33548070D-08. 1 2 3 0.00099817 0.00000117 0.00000000 0.00000091 0.00000012 0.00000012 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 R33 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 A53 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 D75 D76 D77 2.76885 1.87284 2.50391 2.77610 2.73076 2.68550 2.72761 2.69901 2.72971 2.69703 2.73436 2.70082 2.67076 2.06476 2.70542 2.81931 2.61062 2.07186 2.07208 2.64030 2.07203 2.65017 2.06764 2.06755 2.64537 2.07244 2.69121 2.07026 2.86250 2.06999 2.07660 2.08939 2.08881 1.77683 1.95010 2.07656 2.14093 2.06569 2.07895 2.14454 2.05970 2.09474 2.07932 2.10913 2.09182 2.08993 2.10144 2.13316 2.10621 2.04382 2.07069 2.11462 2.09787 2.11086 2.06723 2.10509 2.11345 2.06540 2.10434 2.11733 2.07131 2.09455 2.11828 2.09343 2.07148 2.10018 2.09709 2.08592 2.11127 2.07199 2.09993 2.10101 2.09095 2.09122 2.01926 2.16723 2.09670 2.08618 2.10197 2.09503 1.93005 1.92996 1.92941 1.89614 1.89947 1.87756 3.14094 -3.14090 0.00066 0.00014 -3.14142 3.14120 -0.00037 -0.00020 3.14101 -3.14127 -0.00006 -3.14078 0.00029 0.00027 3.14135 0.00003 -3.14158 -3.14158 -0.00001 3.14150 -0.00011 -0.00007 3.14151 0.00007 3.14158 -3.14113 0.00037 -0.00034 3.14126 3.14087 -0.00072 -0.00016 3.14132 3.14145 -0.00026 0.00006 -3.14148 -3.14155 0.00010 -0.00009 3.14085 -3.14118 -0.00025 -0.00032 -3.14104 -3.14126 0.00121 0.02130 -3.12026 -3.12096 0.02067 0.00011 -3.14137 -3.14139 0.00031 0.00053 3.14126 -3.14106 -0.00034 0.00009 -3.14158 -3.14149 0.00003 -0.00004 -3.14147 3.14149 0.00007 -0.00003 3.14139 -3.14155 -0.00013 -0.02535 2.07564 -2.13016 3.11621 -1.06598 1.01140 0.00006 0.00000 -0.00004 0.00004 -0.00004 0.00001 -0.00005 0.00002 0.00004 0.00000 0.00004 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00001 -0.00004 -0.00001 -0.00002 -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 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0.00000 0.00000 0.00000 0.00002 0.00010 -0.00012 0.00000 0.00000 0.00000 0.00007 0.00000 -0.00004 0.00007 -0.00007 -0.00004 -0.00079 -0.00001 0.00023 0.00000 0.00000 0.00002 0.00002 0.00000 0.00004 -0.00002 0.00002 0.00003 0.00002 0.00005 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00003 -0.00009 -0.00002 0.00008 0.00008 0.00001 0.00001 -0.00020 -0.00044 -0.00013 -0.00037 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00124 0.00138 0.00131 0.00150 0.00164 0.00157 0.00010 0.00001 -0.00005 0.00010 -0.00008 0.00000 -0.00011 0.00004 0.00010 0.00000 0.00011 0.00003 -0.00001 0.00001 0.00000 -0.00003 -0.00007 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00000 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-0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00004 0.00002 0.00080 0.00079 0.00102 0.00146 0.00144 0.00168 0.00027 0.00002 -0.00007 0.00010 -0.00011 0.00003 -0.00012 0.00005 0.00010 0.00001 0.00011 0.00002 -0.00004 0.00000 0.00001 0.00006 -0.00008 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00005 0.00000 -0.00011 0.00001 0.00004 -0.00001 0.00003 -0.00017 -0.00003 0.00001 -0.00006 0.00005 -0.00002 -0.00002 0.00004 0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00005 -0.00001 -0.00014 0.00016 -0.00002 -0.00005 0.00007 -0.00003 -0.00006 0.00009 0.00000 -0.00008 0.00008 0.00000 0.00001 0.00000 -0.00004 -0.00004 0.00008 0.00001 0.00007 -0.00008 -0.00005 0.00002 0.00002 0.00000 0.00006 -0.00006 -0.00004 -0.00002 0.00006 0.00002 0.00003 -0.00005 0.00007 0.00005 0.00022 0.00004 -0.00039 -0.00001 -0.00053 -0.00057 0.00031 -0.00010 -0.00015 -0.00008 -0.00014 0.00011 0.00015 0.00009 0.00013 -0.00011 -0.00011 -0.00010 -0.00010 0.00002 -0.00002 0.00007 0.00003 0.00003 0.00001 -0.00002 -0.00005 -0.00003 -0.00003 -0.00007 -0.00007 -0.00002 -0.00003 0.00002 0.00001 0.00006 0.00004 0.00010 0.00007 -0.00002 0.00000 -0.00005 -0.00004 -0.00006 0.00004 -0.00005 0.00004 0.00017 0.00010 0.00008 0.00001 -0.00084 -0.00168 -0.00074 -0.00158 -0.00005 -0.00003 -0.00006 -0.00003 -0.00014 -0.00007 -0.00013 -0.00006 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 0.00205 0.00217 0.00233 0.00296 0.00308 0.00325 2.76912 1.87286 2.50384 2.77619 2.73065 2.68553 2.72749 2.69906 2.72981 2.69704 2.73447 2.70085 2.67072 2.06476 2.70543 2.81937 2.61054 2.07186 2.07209 2.64031 2.07203 2.65014 2.06764 2.06754 2.64536 2.07243 2.69127 2.07025 2.86239 2.07000 2.07664 2.08938 2.08884 1.77666 1.95007 2.07657 2.14088 2.06574 2.07893 2.14452 2.05974 2.09476 2.07930 2.10913 2.09183 2.08996 2.10139 2.13314 2.10606 2.04398 2.07067 2.11457 2.09795 2.11083 2.06717 2.10519 2.11345 2.06531 2.10443 2.11733 2.07132 2.09454 2.11823 2.09339 2.07156 2.10019 2.09716 2.08583 2.11122 2.07201 2.09996 2.10101 2.09101 2.09116 2.01922 2.16721 2.09676 2.08621 2.10200 2.09498 1.93012 1.93000 1.92964 1.89618 1.89909 1.87755 3.14041 -3.14147 0.00096 0.00005 -3.14158 3.14111 -0.00051 -0.00009 3.14116 -3.14118 0.00007 -3.14089 0.00018 0.00018 3.14125 0.00005 3.14159 -3.14152 0.00002 3.14153 -0.00010 -0.00009 3.14146 0.00004 3.14155 -3.14121 0.00031 -0.00036 3.14123 3.14089 -0.00070 -0.00010 3.14136 3.14154 -0.00018 0.00004 -3.14148 3.14158 0.00006 -0.00014 3.14089 -3.14124 -0.00020 -0.00014 -3.14093 -3.14118 0.00121 0.02046 -3.12194 -3.12170 0.01909 0.00006 -3.14140 -3.14145 0.00028 0.00039 3.14119 -3.14119 -0.00040 0.00009 -3.14159 -3.14146 0.00004 -0.00005 -3.14146 3.14147 0.00007 -0.00002 3.14139 -3.14152 -0.00012 -0.02330 2.07781 -2.12783 3.11917 -1.06290 1.01464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000014 0.007574 0.000998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.177389e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 18 18 18 2 31 16 4 5 7 6 12 9 11 10 14 8 19 13 16 10 20 21 13 22 15 23 24 17 25 17 26 18 27 28 29 30 1.4652 0.9911 1.325 1.469 1.4451 1.4211 1.4434 1.4283 1.4445 1.4272 1.447 1.4292 1.4133 1.0926 1.4316 1.4919 1.3815 1.0964 1.0965 1.3972 1.0965 1.4024 1.0941 1.0941 1.3999 1.0967 1.4241 1.0955 1.5148 1.0954 1.0989 1.1057 1.1054 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 2 1 4 4 5 3 3 6 3 3 9 4 4 10 3 3 8 7 7 13 5 5 10 6 6 9 5 5 13 4 4 15 8 8 11 6 6 17 12 12 17 2 2 8 14 14 15 16 16 16 28 28 29 1 2 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 31 16 5 7 7 6 12 12 9 11 11 10 14 14 8 19 19 13 16 16 10 20 20 9 21 21 13 22 22 15 23 23 11 24 24 17 25 25 17 26 26 8 18 18 15 27 27 28 29 30 29 30 30 101.8046 111.7324 118.9784 122.6663 118.3553 119.115 122.8729 118.0121 120.0195 119.1363 120.8442 119.8523 119.7442 120.4035 122.2209 120.6769 117.1023 118.642 121.1586 120.1994 120.9434 118.4437 120.613 121.0915 118.3385 120.57 121.3142 118.6772 120.0086 121.3684 119.9445 118.687 120.3314 120.1543 119.5142 120.9667 118.7161 120.3172 120.379 119.8027 119.8183 115.6949 124.1731 120.132 119.5295 120.4342 120.0363 110.5838 110.5783 110.5472 108.6408 108.8319 107.5761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 31 1 1 5 5 7 7 4 4 7 7 4 4 5 5 3 3 12 12 3 3 6 6 3 3 11 11 3 3 9 9 4 4 14 14 4 4 10 10 3 3 19 19 7 7 16 16 7 7 13 13 5 5 20 20 5 5 22 22 4 4 23 23 6 6 25 25 12 12 26 26 2 2 2 8 8 1 2 2 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 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 2 16 16 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 12 12 12 12 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 8 8 8 8 13 13 13 13 16 16 16 16 10 10 10 10 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 16 8 18 6 12 6 12 9 11 9 11 8 19 8 19 10 14 10 14 15 23 15 23 10 20 10 20 13 22 13 22 9 21 9 21 17 25 17 25 13 16 13 16 11 24 11 24 2 18 2 18 6 21 6 21 8 24 8 24 17 26 17 26 15 27 15 27 14 27 14 27 28 29 30 28 29 179.9626 -179.9603 0.0378 0.0083 -179.9904 179.9772 -0.0214 -0.0114 179.9668 -179.9817 -0.0035 -179.9536 0.0169 0.0156 179.986 0.0018 180.001 -179.9995 -0.0003 179.9947 -0.0061 -0.004 179.9953 0.0043 179.9992 -179.9736 0.0214 -0.0194 179.9808 179.9586 -0.0412 -0.0092 179.9844 179.9916 -0.0148 0.0035 -179.9933 180.0027 0.0059 -0.005 179.9573 -179.9765 -0.0141 -0.0181 -179.9682 -179.9808 0.0691 1.2206 -178.7776 -178.8177 1.1841 0.0062 -179.9872 -179.9887 0.0179 0.0305 179.9809 -179.9697 -0.0194 0.0052 -179.999 -179.9941 0.0017 -0.0023 -179.9928 179.9944 0.004 -0.002 179.9885 -179.9977 -0.0073 -1.4524 118.9256 -122.0493 178.5457 -61.0764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 AuxInfo=1/0/N:18,17,15,14,12,10,9,11,13,7,16,6,5,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s3;s7;s5;s6s9;s5;s4;s8s11;s6;s12;s2s8;s14s15;s16;s7;s9;s10;s11;s12;s13;s14;s15;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.393295 0.000000 5.687618 4.336207 0.000000 6.662500 5.349267 1.457806 0.000000 6.379705 5.034715 1.415014 2.479925 0.000000 8.012779 6.671198 2.479231 1.415204 2.843851 0.000000 4.295059 2.974689 1.419753 2.514623 2.440319 3.789360 0.000000 3.633297 2.378788 2.438253 3.780368 2.810321 4.917317 1.385378 0.000000 7.812243 6.454326 2.475904 2.848377 1.447086 2.440578 3.767150 4.257396 0.000000 8.499450 7.127027 2.846770 2.476175 2.439257 1.447558 4.265799 5.088179 1.356773 0.000000 5.924952 4.680400 2.452077 3.782074 1.421220 4.265054 2.802916 2.421095 2.491042 3.730642 0.000000 6.549544 5.363906 2.517732 1.420942 3.792205 2.440217 2.959087 4.344286 4.268524 3.767812 4.969178 0.000000 4.652562 3.504376 2.826221 4.283816 2.433876 5.112644 2.432224 1.419301 3.755043 4.872547 1.379064 5.192416 0.000000 9.061856 7.760322 3.781564 2.452376 4.264595 1.420767 4.966360 6.198441 3.731015 2.490835 5.685779 2.802152 6.505411 0.000000 7.777448 6.647369 3.779105 2.436413 4.916168 2.808805 4.339900 5.724924 5.087940 4.256360 6.197155 1.381012 6.534768 2.421350 0.000000 2.259064 1.304940 3.806533 5.011996 4.298393 6.262317 2.497681 1.488311 5.745414 6.549824 3.772609 5.275618 2.506212 7.463881 6.630965 0.000000 8.961271 7.751191 4.279527 2.821934 5.109503 2.431650 5.184537 6.531448 4.871706 3.754458 6.502264 2.424483 7.104718 1.380726 1.414531 7.619689 0.000000 2.745949 2.498014 4.850917 6.096885 5.142706 7.283378 3.658003 2.548431 6.547467 7.453390 4.391241 6.410856 3.083829 8.513059 7.751906 1.495912 8.714780 0.000000 4.018481 2.822145 2.174577 2.738003 3.429486 4.142913 1.093053 2.151162 4.646597 4.915677 3.895909 2.612999 3.424372 5.097885 3.937337 2.711690 5.018620 3.915058 0.000000 8.442840 7.114020 3.445663 3.937691 2.180503 3.439954 4.618842 4.863257 1.089636 2.136147 2.691356 5.358060 4.066359 4.624479 6.155073 6.324977 5.848738 6.997891 5.577904 0.000000 9.583475 8.207812 3.936299 3.445893 3.438855 2.180642 5.355545 6.155547 2.135981 1.089855 4.624447 4.618941 5.849395 2.690550 4.862213 7.625267 4.066861 8.498810 5.986274 2.487687 0.000000 6.773645 5.591091 3.432982 4.647824 2.170040 4.884060 3.892538 3.414316 2.701308 4.053263 1.089664 5.923028 2.145849 6.281595 7.084107 4.650533 7.239924 5.088866 4.985515 2.441923 4.765163 0.000000 5.646126 4.558406 2.738443 2.172187 4.143046 3.426851 2.611704 3.940244 4.915431 4.644410 5.098101 1.091509 5.025012 3.893655 2.147317 4.608778 3.416111 5.758205 1.903056 5.985963 5.575479 6.136261 0.000000 4.649409 3.728329 3.915056 5.372712 3.426210 6.176383 3.411689 2.172925 4.638761 5.840744 2.149819 6.255336 1.088957 7.577793 7.607750 2.701316 8.193631 2.880947 4.314069 4.765507 6.768161 2.484736 6.023283 0.000000 10.077173 8.754231 4.647174 3.433191 4.883725 2.170015 5.920168 7.085293 4.053999 2.701949 6.281932 3.891182 7.242657 1.089047 3.413918 8.409901 2.148816 9.425366 6.135887 4.765700 2.442109 6.731516 4.982686 8.287676 0.000000 7.969906 6.964059 4.664046 3.426612 5.892338 3.897688 4.992531 6.363748 6.155679 5.345240 7.112947 2.148981 7.315313 3.400140 1.088957 7.088192 2.166125 8.202746 4.383545 7.229331 5.931100 8.046346 2.480749 8.363227 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102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 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|31 H 1S|2S 1.13246 0.85929 0.95954 0.93505 1.06370 1.11874 1.21739 0.33990 0.34946 0.43855 1.16010 0.82989 0.92277 0.78001 0.85165 0.92299 1.03224 0.08880 0.17586 0.28872 1.17430 0.81368 0.75172 0.44904 0.92481 0.92394 0.77813 -0.07454 -0.17029 0.21245 1.17430 0.81371 0.75221 0.45494 0.92007 0.92620 0.77952 -0.13326 -0.08720 0.21325 1.17431 0.81380 0.75522 0.43817 0.92635 0.92315 0.77596 -0.06188 -0.38105 0.19445 1.17432 0.81379 0.75567 0.43239 0.92925 0.92067 0.77420 -0.28317 -0.13831 0.20123 1.17432 0.81382 0.74789 0.58054 0.92095 0.94843 0.76625 0.13316 0.22381 0.23445 1.17433 0.81387 0.75499 0.41925 0.91517 0.91979 0.78326 -0.15150 -0.23534 0.20565 1.17434 0.81395 0.75073 0.54858 0.92665 0.94073 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-88.2308 -108.9566 -0.6166 -0.4677 0.6773 5.0963 7.8147 -12.9110 -0.6166 -0.4677 0.6773 -51.5811 -15.7618 5.6796 5.3518 -8.3193 -6.1170 14.2300 -8.7500 -12.2291 18.4524 -4961.5454 -1398.8591 -234.0199 -9.1211 -33.5002 -51.1943 38.9864 31.6974 45.2792 -949.0665 -923.0798 -317.1023 77.3060 -60.5598 -38.3529 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 0 222.1772999999999 AuxInfo=1/0/N:18,17,15,14,12,10,9,11,13,7,16,6,5,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s3;s7;s5;s6s9;s5;s4;s8s11;s6;s12;s2s8;s14s15;s16;s7;s9;s10;s11;s12;s13;s14;s15;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.465214 0.000000 5.682097 4.218824 0.000000 6.599144 5.153358 1.469046 0.000000 6.486687 5.076337 1.445057 2.510627 0.000000 8.003732 6.547150 2.510955 1.443389 2.871449 0.000000 4.261044 2.797830 1.421107 2.535994 2.461377 3.830483 0.000000 3.693470 2.386559 2.481682 3.837026 2.861982 4.992140 1.413308 0.000000 7.915636 6.490749 2.502674 2.879660 1.444498 2.463074 3.786476 4.306477 0.000000 8.557349 7.095741 2.878562 2.501253 2.459115 1.446962 4.298377 5.156473 1.381481 0.000000 6.108583 4.840457 2.476575 3.813362 1.427207 4.298655 2.814887 2.453983 2.497495 3.760514 0.000000 6.422177 5.078478 2.544737 1.428253 3.839156 2.461647 3.011309 4.424595 4.306416 3.789951 5.019944 0.000000 4.845248 3.698050 2.857772 4.326471 2.462077 5.165754 2.446790 1.431646 3.781365 4.920850 1.397189 5.258186 0.000000 9.019684 7.595191 3.820129 2.484544 4.300593 1.429213 5.019067 6.283234 3.761802 2.495906 5.727783 2.823324 6.567833 0.000000 7.645558 6.365839 3.827104 2.468187 4.977956 2.837205 4.413363 5.826544 5.138954 4.284155 6.264355 1.402412 6.619958 2.439870 0.000000 2.310892 1.325012 3.847871 5.066283 4.353864 6.337877 2.530849 1.491914 5.798347 6.619733 3.816484 5.355863 2.534595 7.549888 6.733689 0.000000 8.873484 7.527497 4.334722 2.866097 5.170406 2.461947 5.259248 6.636787 4.924472 3.781403 6.568742 2.452542 7.190656 1.399872 1.424129 7.725634 0.000000 2.720516 2.510960 5.087203 6.417866 5.273680 7.597317 3.904983 2.605618 6.680812 7.682221 4.370266 6.829894 2.973458 8.881301 8.218693 1.514769 9.158352 0.000000 3.830300 2.415528 2.190379 2.787334 3.462918 4.217197 1.092622 2.144361 4.686093 4.974027 3.906907 2.702446 3.422717 5.189675 4.050984 2.700187 5.133583 4.206513 0.000000 8.606668 7.228180 3.484468 3.975943 2.190263 3.461807 4.649682 4.922578 1.096379 2.157114 2.711058 5.402790 4.104650 4.651015 6.208620 6.390203 5.899176 7.077164 5.624226 0.000000 9.653599 8.192192 3.974951 3.482680 3.458046 2.191404 5.394875 6.227046 2.156760 1.096498 4.651823 4.651236 5.897156 2.704026 4.897800 7.699289 4.100221 8.723135 6.055127 2.497465 0.000000 7.008590 5.816466 3.465025 4.685386 2.177400 4.918853 3.911340 3.449076 2.708306 4.085106 1.096471 5.977792 2.164893 6.323786 7.153545 4.697806 7.307295 4.994311 5.003370 2.458557 4.790926 0.000000 5.492188 4.228800 2.786463 2.190243 4.217668 3.460307 2.694644 4.047067 4.974815 4.684610 5.179804 1.094147 5.121538 3.917192 2.153384 4.715077 3.435159 6.225442 2.021271 6.055942 5.622363 6.222265 0.000000 4.950358 4.059532 3.951851 5.420453 3.447683 6.228129 3.442242 2.195526 4.653811 5.881777 2.157627 6.332181 1.094101 7.639713 7.702921 2.753194 8.284166 2.585237 4.326924 4.787268 6.805009 2.484566 6.136596 0.000000 10.057941 8.620209 4.688783 3.470912 4.915605 2.179804 5.974061 7.170464 4.081055 2.703615 6.319950 3.919964 7.302733 1.096686 3.439324 8.497263 2.170778 9.775919 6.230124 4.783760 2.447261 6.767634 5.013872 8.343593 0.000000 7.784264 6.627602 4.709025 3.456528 5.955824 3.932738 5.063567 6.460664 6.210588 5.379687 7.180963 2.166603 7.399163 3.431024 1.095533 7.186485 2.186307 8.697485 4.492914 7.287768 5.975430 8.117690 2.472144 8.460123 4.344112 0.000000 9.820075 8.511099 5.430114 3.961456 6.237526 3.456229 6.331605 7.718258 5.894015 4.664992 7.645121 3.442218 8.285873 2.170948 2.188543 8.773762 1.095392 10.221708 6.144337 6.816752 4.796817 8.354636 4.332697 9.379284 2.508333 2.517182 0.000000 2.229165 2.646363 5.975112 7.226505 6.295369 8.479384 4.690653 3.521345 7.719353 8.666467 5.454415 7.475067 4.057628 9.709187 8.832145 2.161603 9.871283 1.098891 4.781557 8.155058 9.724531 6.093052 6.752100 3.671657 10.646865 9.201573 10.908630 0.000000 3.472084 3.221939 5.295903 6.671541 5.302348 7.764019 4.249506 2.911917 6.650802 7.726731 4.275394 7.198880 2.947735 9.085380 8.589880 2.166645 9.452927 1.105655 4.680230 6.947457 8.731328 4.765481 6.674723 2.373625 9.931488 9.127192 10.526271 1.790738 0.000000 3.503427 3.237857 5.262746 6.637387 5.266711 7.726579 4.222874 2.889639 6.612847 7.687740 4.242760 7.168397 2.920792 9.047736 8.558376 2.166021 9.417756 1.105352 4.658554 6.909868 8.691363 4.734136 6.648913 2.355993 9.892301 9.098397 10.490941 1.792632 1.783923 0.000000 0.991065 1.929559 6.004625 6.733982 6.973471 8.170301 4.605510 4.313773 8.367583 8.873068 6.766687 6.344498 5.584892 9.063872 7.458896 3.082789 8.764409 3.695141 3.955210 9.141038 9.966002 7.726642 5.331411 5.808838 10.133073 7.459659 9.647417 3.207975 4.422428 4.454534 0.000000 0.8084837 0.2469318 0.1893890 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= 202 203 203 204 204 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8062 LenP2D= 26775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.65D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 203 203 203 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -746.212369396385 -746.301889864509 -0.089520468124 -746.418883104857 -0.116993240348 -746.185449822626 0.233433282231 -746.427581079684 -0.242131257057 -746.454157256811 -0.026576177127 -746.454487329392 -0.000330072581 -746.454510368923 -0.000023039531 -746.454512724135 -0.000002355212 -746.454312789435 0.000199934700 -746.454313091659 -0.000000302223 -746.454313082517 0.000000009142 -746.454313377452 -0.000000294935 -746.454313398268 -0.000000020816 -746.454313399421 -0.000000001153 -746.454313399653 -0.000000000232 -746.454313399664 -0.000000000010 -746.454313400 17 7.434312387310e+02 -4.072765039947e+03 1.415104398658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.96676451e-02 7.03052964e-02 1.34419818e-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 28 29 30 31 8 7 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 1 0.033497292 -0.032608497 -0.009826248 -0.037401189 0.006893269 -0.012642750 -0.001616508 -0.013290857 0.001284699 0.012042711 -0.004605935 0.000407076 -0.005718437 0.014970878 -0.001608791 -0.009792542 0.012087905 -0.001175782 -0.010835873 -0.006161982 -0.001373991 0.014053836 -0.006168376 -0.003140397 0.019269011 0.008003059 -0.001134611 -0.017271525 -0.011509873 0.001508000 -0.006622151 0.007416401 -0.000646629 0.012129605 0.002468520 -0.000344182 0.008293920 0.000282359 0.002963281 -0.001936759 0.009569102 -0.001054475 -0.006474570 -0.010437324 0.001152258 -0.005959746 0.009620912 0.006100610 -0.007146447 -0.010475890 0.001252635 0.012307832 -0.002926032 0.007726794 0.004390827 0.001131952 0.000128746 -0.000358105 0.004591714 -0.000509417 -0.003658011 0.002650616 -0.000270609 -0.000508381 0.004435503 -0.000811415 -0.000765341 -0.002838551 0.000332218 0.003582040 0.002342464 -0.000305577 -0.004021523 0.002952563 -0.000291769 0.000429028 -0.004482545 0.000469472 -0.004395987 -0.001741420 0.000245401 0.001132102 -0.001014484 -0.001872931 0.003343115 0.003980856 -0.001332870 -0.003787670 0.001984909 0.000390998 0.003799447 0.012878783 0.014380256 0.037401189 0.009131823 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -746.467450553223 -746.467532144884 -0.000081591662 -746.467532564465 -0.000000419580 -746.467477424752 0.000055139713 -746.467476901870 0.000000522882 -746.467477881527 -0.000000979657 -746.467477930029 -0.000000048502 -746.467477968823 -0.000000038794 -746.467477970066 -0.000000001244 -746.467477970167 -0.000000000100 -746.467477970195 -0.000000000028 -746.467477970 11 7.426843688966e+02 -4.049744358634e+03 1.404032123365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 V V -18.800819 -14.045535 -9.949214 -9.923201 -9.920652 -9.920064 -9.918891 -9.918121 -9.910138 -9.908915 -9.908873 -9.908305 -9.908236 -9.907941 -9.907258 -9.906308 -9.904319 -9.896998 -0.979521 -0.812094 -0.798903 -0.769782 -0.734464 -0.706494 -0.688747 -0.666510 -0.654486 -0.648984 -0.579027 -0.572714 -0.555796 -0.528126 -0.514744 -0.480367 -0.464822 -0.454845 -0.432046 -0.429438 -0.421708 -0.401432 -0.391482 -0.385407 -0.382444 -0.380751 -0.376021 -0.361007 -0.359267 -0.352020 -0.334925 -0.332676 -0.322558 -0.320822 -0.318080 -0.294483 -0.286504 -0.285627 -0.259230 -0.249095 -0.228848 -0.216460 -0.206071 -0.186920 -0.084971 -0.065026 -0.050738 -0.011689 -0.002907 0.020105 0.041765 0.071067 0.090809 0.091952 0.098750 0.108525 0.111949 0.127363 0.127987 0.135665 0.139234 0.149276 0.152973 0.156842 0.167974 0.178872 0.187883 0.200325 0.208798 0.215090 0.221548 0.224264 0.233142 0.243939 0.253480 0.253898 0.262730 0.268300 0.276922 0.286652 0.290063 0.293531 0.299254 0.316930 0.320701 0.327987 0.329709 0.334516 0.343615 0.348387 0.354347 0.362594 0.363510 0.371040 0.373312 0.375019 0.382229 0.382346 0.392501 0.397115 0.411137 0.412065 0.413897 0.421346 0.424386 0.430871 0.443205 0.449920 0.468930 0.476983 0.482641 0.494606 0.494852 0.503139 0.511926 0.528530 0.551423 0.565456 0.577262 0.589151 0.590587 0.601625 0.604305 0.609388 0.622662 0.631544 0.659636 0.665500 0.680201 0.691014 0.701327 0.718424 0.738108 0.768938 0.795280 0.821438 0.825016 0.851740 0.886807 0.913860 0.923165 0.931310 0.944792 0.959048 0.969624 0.989101 1.002526 1.004527 1.013576 1.034296 1.069735 1.087046 1.110264 1.119745 1.133172 1.165329 1.183467 1.192342 1.211946 1.218980 1.249850 1.281695 1.302295 1.352766 1.375930 1.426419 1.444474 1.457890 1.520043 1.644587 22.258930 22.461027 22.495246 22.549690 22.576972 22.590748 22.616188 22.644055 22.659406 22.686585 22.697389 22.752451 22.764394 22.779038 22.780889 22.813921 31.488046 41.448637 29.118328 22.047712 15.954298 15.954159 15.953165 15.953192 15.953377 15.953554 15.953822 15.953716 15.953655 15.954112 15.955305 15.955441 15.954552 15.954164 15.952400 15.955111 2.492604 1.792444 1.676659 1.578924 1.578243 1.584662 1.681881 1.549377 1.695632 1.583236 1.560851 1.479205 1.483318 1.487450 1.605975 1.375079 1.348968 1.384679 1.287756 1.541751 1.520351 1.491094 1.006619 1.374735 1.349333 1.278983 1.460504 1.536878 0.908054 1.477535 1.329544 1.442602 1.423140 1.132415 1.443155 1.545796 1.493668 1.117847 1.129078 1.285847 2.105553 1.549934 1.217468 1.523296 1.584179 1.379783 1.534689 1.540557 1.512781 2.567866 1.635246 1.856960 1.228573 1.685006 1.234590 1.197634 1.180168 1.132606 1.202536 1.198452 1.165011 1.137346 1.837158 1.214330 1.330069 1.149773 1.363786 1.212485 1.422424 1.181044 1.254506 1.341959 1.023672 1.162544 1.589016 1.268578 1.252951 1.935374 1.289280 1.349892 1.424180 1.379876 1.458508 1.656495 1.426941 1.419849 1.916747 1.797525 1.593924 2.279520 1.580749 1.917532 1.408821 1.626402 1.470354 2.077592 1.756632 1.546141 1.818205 1.823029 2.057462 1.539447 2.152292 2.557324 1.520200 2.117506 1.931961 2.196734 1.570221 2.033228 2.533013 2.053726 1.736095 1.558910 2.129756 1.614651 2.424715 2.464425 2.250342 2.348469 2.086403 1.596078 2.620172 2.899429 2.760032 2.365916 2.744057 3.123594 2.391303 2.530371 2.986392 2.440951 2.010641 2.026615 2.307136 2.361531 2.294105 3.092246 2.482131 2.781752 2.798362 2.827792 2.974752 2.731206 2.831067 2.915988 2.884625 2.795983 2.914008 3.042640 2.540037 2.900362 2.904988 2.900633 2.617334 2.766774 2.852848 2.865601 2.722714 2.791778 2.870038 3.086214 3.074038 2.767423 3.659923 3.203512 2.870656 3.012587 3.054427 4.441030 57.413268 57.407800 57.410463 57.411438 57.401633 57.404993 57.403384 57.400252 57.405246 57.404105 57.398659 57.406556 57.393801 57.388341 57.390367 57.379654 80.064806 105.851885 7.426843688966D+02 PT3243.200S Sun Dec 3 03:20:32 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N 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 H -0.414071 -0.053034 0.216762 0.186269 0.441521 0.419947 -0.543601 0.400546 -0.476022 -0.475074 -0.456796 -0.361167 -0.408014 -0.438766 -0.274733 0.003880 -0.245769 -0.783432 0.244164 0.240614 0.238209 0.242950 0.226092 0.237759 0.243537 0.232300 0.231942 0.262209 0.238461 0.245021 0.378299 0.00000 -9.92006 -9.91889 -9.91812 -9.91014 -9.90891 -9.90887 -9.90831 -9.90824 -9.90794 -9.90726 -9.90631 -9.90432 -9.89700 -0.97952 -0.81209 -0.79890 -0.76978 -0.73446 -0.70649 -0.68875 -0.66651 -0.65449 -0.64898 -0.57903 -0.57271 -0.55580 -0.52813 -0.51474 -0.48037 -0.46482 -0.45485 -0.43205 -0.42944 -0.42171 -0.40143 -0.39148 -0.38541 -0.38244 -0.38075 -0.37602 -0.36101 -0.35927 -0.35202 -0.33492 -0.33268 -0.32256 -0.32082 -0.31808 -0.29448 -0.28650 -0.28563 -0.25923 -0.24910 -0.22885 -0.21646 -0.20607 -0.18692 -0.08497 -0.06503 -0.05074 -0.01169 -0.00291 0.02010 0.04176 0.07107 0.09081 0.09195 0.09875 0.10852 0.11195 0.12736 0.12799 0.13566 0.13923 0.14928 0.15297 0.15684 0.16797 0.17887 0.18788 0.20033 0.20880 0.21509 0.22155 0.22426 0.23314 0.24394 0.25348 0.25390 0.26273 0.26830 0.27692 0.28665 0.29006 0.29353 0.29925 0.31693 0.32070 0.32799 0.32971 0.33452 0.34362 0.34839 0.35435 0.36259 0.36351 0.37104 0.37331 0.37502 0.38223 0.38235 0.39250 0.39712 0.41114 0.41207 0.41390 0.42135 0.42439 0.43087 0.44320 0.44992 0.46893 0.47698 0.48264 0.49461 0.49485 0.50314 0.51193 0.52853 0.55142 0.56546 0.57726 0.58915 0.59059 0.60162 0.60431 0.60939 0.62266 0.63154 0.65964 0.66550 0.68020 0.69101 0.70133 0.71842 0.73811 0.76894 0.79528 0.82144 0.82502 0.85174 0.88681 0.91386 0.92316 0.93131 0.94479 0.95905 0.96962 0.98910 1.00253 1.00453 1.01358 1.03430 1.06973 1.08705 1.11026 1.11975 1.13317 1.16533 1.18347 1.19234 1.21195 1.21898 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133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 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|31 H 1S|2S 1.13252 0.85925 0.96386 0.93414 1.02263 1.01915 1.33632 0.35400 0.26079 0.54963 1.16022 0.82977 0.92556 0.83207 0.86225 1.00109 0.89175 0.13465 0.17473 0.30163 1.17433 0.81369 0.74847 0.48687 0.91946 0.91364 0.77357 -0.09210 -0.17906 0.22322 1.17434 0.81374 0.75040 0.48370 0.90885 0.92072 0.77328 -0.14303 -0.09748 0.21829 1.17435 0.81382 0.75517 0.44971 0.92429 0.91561 0.76728 -0.06332 -0.39850 0.20614 1.17435 0.81382 0.75471 0.45120 0.91988 0.91771 0.76918 -0.28364 -0.14372 0.20822 1.17432 0.81384 0.74539 0.61042 0.91358 0.96042 0.75071 0.12324 0.21194 0.22436 1.17436 0.81385 0.75145 0.47273 0.90301 0.91440 0.78289 -0.13884 -0.25534 0.21993 1.17437 0.81397 0.74985 0.56534 0.91932 0.93838 0.75985 0.12077 0.18500 0.25271 1.17437 0.81397 0.75040 0.57027 0.94547 0.91262 0.75612 0.20809 0.09507 0.25109 1.17436 0.81395 0.74920 0.57187 0.91978 0.93881 0.75963 0.10328 0.19017 0.25180 1.17436 0.81399 0.75100 0.55115 0.94137 0.91890 0.75808 0.13502 0.08213 0.24403 1.17436 0.81396 0.74767 0.59245 0.94363 0.91524 0.75980 0.12628 0.07204 0.25647 1.17438 0.81399 0.75201 0.56045 0.92427 0.93122 0.75770 0.13051 0.13707 0.25297 1.17441 0.81410 0.75338 0.53667 0.91250 0.93963 0.75260 -0.02419 0.15358 0.24769 1.17443 0.81389 0.77028 0.38260 0.92093 0.86437 0.76122 -0.00165 0.00081 0.21769 1.17441 0.81413 0.75394 0.53833 0.93078 0.92292 0.75320 0.10711 0.00743 0.24534 1.17415 0.81430 0.72172 0.72781 0.89405 0.92899 0.92285 0.18800 0.23276 0.20048 0.51498 0.21827 0.51595 0.24545 0.51574 0.24907 0.51623 0.24548 0.51868 0.25030 0.51799 0.24065 0.51626 0.24428 0.51612 0.25577 0.51607 0.25482 0.50498 0.21023 0.50579 0.25639 0.50610 0.25659 0.48478 0.14520 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 31 O N 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 H -0.432292 -0.113714 0.217916 0.197188 0.455439 0.418284 -0.528209 0.361550 -0.479562 -0.477474 -0.472842 -0.370036 -0.401881 -0.434565 -0.260370 0.095428 -0.247582 -0.805097 0.266749 0.238601 0.235186 0.238291 0.231014 0.241366 0.239458 0.228104 0.229110 0.284787 0.237819 0.237314 0.370018 0.00000 -4.35371385e-02 1.51305890e-01 1.91782072e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1107 0.3846 0.0049 0.4002 -91.4060 -85.9658 -111.6554 0.7827 0.6545 0.0131 4.9364 10.3766 -15.3130 0.7827 0.6545 0.0131 -54.0686 -24.8369 -16.8225 12.6080 3.3076 -7.0086 6.6991 0.4877 -4.4491 0.5558 -5110.7034 -1436.2970 -135.7802 43.5988 -72.6235 -123.9209 -3.3073 -90.8593 2.1269 -973.3684 -991.6059 -350.2623 3.0311 -21.4585 -3.2126 0 -746.467478 9.581E-9 2.933E-5 3.670078,7.7147643,-11.3848424,0.5818905,0.4866111,0.0097583 C01 [X(C16H13N1O1)] -0.0435371 0.1513059 0.0019178 @ 0.000076437 -0.000013850 -0.000011655 -0.000066187 0.000047758 -0.000019432 0.000027917 0.000074920 0.000000576 -0.000080587 0.000025555 -0.000001822 0.000024475 -0.000063460 0.000002085 0.000059842 -0.000068648 0.000003560 0.000049545 -0.000011032 -0.000004631 -0.000021711 0.000003144 -0.000008655 -0.000079843 0.000003108 -0.000002444 0.000045726 0.000071242 0.000000386 -0.000001767 0.000009491 -0.000001505 -0.000012944 -0.000041193 -0.000000665 0.000004697 -0.000016299 -0.000005931 -0.000024532 0.000003076 -0.000001097 0.000038547 -0.000000417 0.000002286 0.000028746 -0.000020649 0.000046609 -0.000015108 0.000029785 0.000000329 -0.000096772 -0.000014518 -0.000018972 -0.000021089 -0.000001611 0.000003395 0.000014459 0.000001451 -0.000000870 -0.000006507 -0.000007681 0.000001692 0.000004250 -0.000001269 0.000001924 0.000003660 0.000007842 -0.000000545 -0.000005703 0.000006335 -0.000007284 0.000002195 0.000002499 0.000000998 -0.000011538 0.000003059 0.000000467 -0.000000330 -0.000002915 0.000001627 0.000026716 -0.000001018 0.000013506 0.000008682 -0.000004494 -0.000004605 0.000044055 -0.000016664 0.000002254 -0.000015331 -0.000003551 0.000008421 222.1772999999999 AuxInfo=1/0/N:18,17,15,14,12,10,9,11,13,7,16,6,5,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s3;s7;s5;s6s9;s5;s4;s8s11;s6;s12;s2s8;s14s15;s16;s7;s9;s10;s11;s12;s13;s14;s15;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000223829 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:18,17,15,14,12,10,9,11,13,7,16,6,5,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s3;s7;s5;s6s9;s5;s4;s8s11;s6;s12;s2s8;s14s15;s16;s7;s9;s10;s11;s12;s13;s14;s15;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28703.inp" -scrdir="/scratch/" chk=000223829-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 000223829 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 16 14 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 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 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| 0.000137 0.000036 0.071256 0.014129 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.123255e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1156.5603869353 206 484 206 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 31 31 31 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 0 222.1772999999999 AuxInfo=1/0/N:18,17,15,14,12,10,9,11,13,7,16,6,5,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s3;s7;s5;s6s9;s5;s4;s8s11;s6;s12;s2s8;s14s15;s16;s7;s9;s10;s11;s12;s13;s14;s15;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.465214 0.000000 5.682097 4.218824 0.000000 6.599143 5.153358 1.469047 0.000000 6.486687 5.076337 1.445057 2.510628 0.000000 8.003731 6.547149 2.510955 1.443389 2.871450 0.000000 4.261044 2.797830 1.421106 2.535994 2.461377 3.830483 0.000000 3.693470 2.386559 2.481682 3.837026 2.861982 4.992141 1.413308 0.000000 7.915636 6.490749 2.502674 2.879661 1.444499 2.463074 3.786476 4.306477 0.000000 8.557349 7.095741 2.878562 2.501253 2.459116 1.446963 4.298377 5.156473 1.381481 0.000000 6.108582 4.840457 2.476575 3.813363 1.427207 4.298655 2.814886 2.453983 2.497496 3.760515 0.000000 6.422176 5.078477 2.544737 1.428253 3.839157 2.461647 3.011309 4.424595 4.306416 3.789951 5.019944 0.000000 4.845248 3.698051 2.857772 4.326471 2.462076 5.165754 2.446790 1.431646 3.781365 4.920850 1.397188 5.258185 0.000000 9.019684 7.595192 3.820130 2.484544 4.300594 1.429213 5.019067 6.283234 3.761802 2.495905 5.727783 2.823325 6.567833 0.000000 7.645558 6.365839 3.827104 2.468187 4.977957 2.837205 4.413364 5.826545 5.138954 4.284155 6.264356 1.402412 6.619958 2.439870 0.000000 2.310891 1.325012 3.847871 5.066284 4.353864 6.337877 2.530849 1.491914 5.798347 6.619734 3.816484 5.355862 2.534595 7.549888 6.733689 0.000000 8.873484 7.527496 4.334723 2.866096 5.170406 2.461947 5.259248 6.636787 4.924472 3.781403 6.568742 2.452542 7.190656 1.399872 1.424129 7.725634 0.000000 2.720516 2.510960 5.087202 6.417866 5.273680 7.597317 3.904983 2.605618 6.680812 7.682221 4.370265 6.829893 2.973458 8.881301 8.218693 1.514769 9.158351 0.000000 3.830299 2.415528 2.190380 2.787334 3.462919 4.217197 1.092623 2.144362 4.686094 4.974027 3.906907 2.702446 3.422717 5.189675 4.050984 2.700187 5.133583 4.206513 0.000000 8.606668 7.228180 3.484468 3.975944 2.190263 3.461808 4.649682 4.922578 1.096379 2.157115 2.711059 5.402791 4.104650 4.651015 6.208621 6.390204 5.899177 7.077164 5.624227 0.000000 9.653599 8.192191 3.974951 3.482680 3.458046 2.191405 5.394874 6.227046 2.156759 1.096498 4.651823 4.651237 5.897155 2.704026 4.897800 7.699289 4.100222 8.723135 6.055127 2.497465 0.000000 7.008589 5.816466 3.465024 4.685387 2.177399 4.918853 3.911340 3.449076 2.708307 4.085106 1.096471 5.977791 2.164892 6.323786 7.153546 4.697806 7.307295 4.994310 5.003370 2.458557 4.790925 0.000000 5.492187 4.228800 2.786464 2.190243 4.217669 3.460307 2.694644 4.047068 4.974816 4.684610 5.179804 1.094147 5.121538 3.917192 2.153384 4.715077 3.435159 6.225442 2.021272 6.055942 5.622363 6.222265 0.000000 4.950358 4.059531 3.951851 5.420454 3.447682 6.228129 3.442242 2.195526 4.653812 5.881777 2.157627 6.332180 1.094101 7.639713 7.702921 2.753194 8.284166 2.585237 4.326924 4.787268 6.805009 2.484566 6.136595 0.000000 10.057941 8.620209 4.688783 3.470912 4.915605 2.179804 5.974061 7.170464 4.081055 2.703615 6.319951 3.919964 7.302733 1.096685 3.439324 8.497263 2.170778 9.775919 6.230124 4.783760 2.447261 6.767634 5.013872 8.343593 0.000000 7.784264 6.627602 4.709025 3.456527 5.955825 3.932737 5.063567 6.460664 6.210588 5.379687 7.180963 2.166603 7.399162 3.431024 1.095532 7.186485 2.186306 8.697485 4.492914 7.287768 5.975430 8.117689 2.472143 8.460123 4.344111 0.000000 9.820074 8.511098 5.430114 3.961455 6.237526 3.456229 6.331605 7.718258 5.894015 4.664992 7.645121 3.442218 8.285873 2.170948 2.188543 8.773761 1.095392 10.221708 6.144337 6.816752 4.796817 8.354636 4.332696 9.379283 2.508334 2.517181 0.000000 2.229165 2.646363 5.975112 7.226505 6.295369 8.479384 4.690653 3.521345 7.719354 8.666467 5.454415 7.475067 4.057629 9.709188 8.832145 2.161603 9.871283 1.098891 4.781557 8.155058 9.724531 6.093052 6.752100 3.671656 10.646864 9.201572 10.908629 0.000000 3.472084 3.221939 5.295904 6.671541 5.302349 7.764019 4.249506 2.911917 6.650803 7.726731 4.275394 7.198880 2.947736 9.085381 8.589880 2.166645 9.452927 1.105655 4.680230 6.947457 8.731328 4.765481 6.674723 2.373625 9.931489 9.127192 10.526271 1.790738 0.000000 3.503426 3.237856 5.262746 6.637387 5.266711 7.726578 4.222874 2.889639 6.612847 7.687740 4.242760 7.168396 2.920792 9.047736 8.558376 2.166021 9.417755 1.105351 4.658553 6.909869 8.691363 4.734136 6.648913 2.355993 9.892301 9.098396 10.490941 1.792631 1.783923 0.000000 0.991065 1.929559 6.004625 6.733982 6.973471 8.170301 4.605510 4.313772 8.367583 8.873069 6.766687 6.344498 5.584892 9.063873 7.458897 3.082788 8.764409 3.695140 3.955210 9.141039 9.966002 7.726642 5.331412 5.808837 10.133073 7.459659 9.647417 3.207974 4.422427 4.454534 0.000000 C16H13NO 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 0 222.1772999999999 AuxInfo=1/0/N:18,17,15,14,12,10,9,11,13,7,16,6,5,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s3;s7;s5;s6s9;s5;s4;s8s11;s6;s12;s2s8;s14s15;s16;s7;s9;s10;s11;s12;s13;s14;s15;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8084836 0.2469318 0.1893890 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= 9045 NPrTT= 46777 LenC2= 8062 LenP2D= 26775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.65D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 203 203 203 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -746.236787482457 -746.305737107984 -0.068949625527 -746.399901281796 -0.094164173812 -746.073000339144 0.326900942652 -746.435080380683 -0.362080041539 -746.466897656697 -0.031817276014 -746.467524527830 -0.000626871132 -746.467557590890 -0.000033063061 -746.467573007435 -0.000015416545 -746.467469229121 0.000103778314 -746.467468324776 0.000000904345 -746.467469765241 -0.000001440464 -746.467469772447 -0.000000007206 -746.467469831642 -0.000000059195 -746.467469835618 -0.000000003976 -746.467469835809 -0.000000000191 -746.467469835875 -0.000000000066 -746.467469835867 0.000000000008 -746.467469836 18 7.426843804137e+02 -4.049744348237e+03 1.404032111052e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 402653184 MDV= 175201272 LenX= 175201272 LenY= 175158395 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747209. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.30D-15 1.04D-09 XBig12= 1.03D+03 2.41D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.30D-15 1.04D-09 XBig12= 1.65D+02 2.01D+00. 93 vectors produced by pass 2 Test12= 9.30D-15 1.04D-09 XBig12= 1.14D+00 1.19D-01. 93 vectors produced by pass 3 Test12= 9.30D-15 1.04D-09 XBig12= 4.06D-04 1.96D-03. 72 vectors produced by pass 4 Test12= 9.30D-15 1.04D-09 XBig12= 8.43D-08 2.97D-05. 14 vectors produced by pass 5 Test12= 9.30D-15 1.04D-09 XBig12= 1.22D-11 2.14D-07. 2 vectors produced by pass 6 Test12= 9.30D-15 1.04D-09 XBig12= 2.73D-15 5.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 460 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.838 5.873 228.473 -0.109 0.034 74.214 634.077 -1.828 531.084 -0.467 0.174 114.095 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1935.600S Sun Dec 3 03:28:46 2017 -18.80082 -14.04553 -9.94921 -9.92320 -9.92065 -9.92007 -9.91889 -9.91812 -9.91014 -9.90892 -9.90887 -9.90831 -9.90824 -9.90794 -9.90726 -9.90631 -9.90432 -9.89700 -0.97952 -0.81209 -0.79890 -0.76978 -0.73446 -0.70649 -0.68875 -0.66651 -0.65449 -0.64898 -0.57903 -0.57271 -0.55580 -0.52813 -0.51474 -0.48037 -0.46482 -0.45484 -0.43205 -0.42944 -0.42171 -0.40143 -0.39148 -0.38541 -0.38245 -0.38075 -0.37602 -0.36101 -0.35927 -0.35202 -0.33493 -0.33268 -0.32256 -0.32082 -0.31808 -0.29448 -0.28650 -0.28563 -0.25923 -0.24910 -0.22885 -0.21646 -0.20607 -0.18692 -0.08497 -0.06503 -0.05074 -0.01169 -0.00291 0.02011 0.04176 0.07107 0.09081 0.09195 0.09875 0.10852 0.11195 0.12736 0.12799 0.13566 0.13924 0.14928 0.15297 0.15684 0.16797 0.17887 0.18788 0.20033 0.20880 0.21509 0.22154 0.22426 0.23313 0.24394 0.25348 0.25390 0.26273 0.26829 0.27693 0.28665 0.29007 0.29353 0.29926 0.31693 0.32070 0.32799 0.32971 0.33451 0.34361 0.34839 0.35434 0.36259 0.36351 0.37103 0.37331 0.37502 0.38223 0.38234 0.39250 0.39711 0.41113 0.41207 0.41389 0.42135 0.42438 0.43087 0.44320 0.44992 0.46893 0.47698 0.48264 0.49461 0.49485 0.50314 0.51193 0.52852 0.55142 0.56545 0.57726 0.58915 0.59058 0.60163 0.60430 0.60938 0.62266 0.63154 0.65963 0.66550 0.68020 0.69101 0.70133 0.71842 0.73812 0.76894 0.79528 0.82144 0.82501 0.85175 0.88681 0.91386 0.92316 0.93132 0.94479 0.95905 0.96962 0.98910 1.00253 1.00453 1.01357 1.03429 1.06974 1.08704 1.11027 1.11975 1.13317 1.16532 1.18347 1.19234 1.21194 1.21898 1.24984 1.28168 1.30229 1.35276 1.37592 1.42641 1.44447 1.45789 1.52004 1.64459 22.25893 22.46103 22.49525 22.54969 22.57697 22.59075 22.61619 22.64405 22.65941 22.68659 22.69739 22.75245 22.76439 22.77904 22.78089 22.81392 31.48805 41.44864 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 31 O N 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 H -0.432294 -0.113699 0.217925 0.197153 0.455443 0.418301 -0.528241 0.361713 -0.479564 -0.477482 -0.472857 -0.370015 -0.401967 -0.434554 -0.260359 0.095410 -0.247593 -0.805111 0.266749 0.238599 0.235179 0.238294 0.231016 0.241363 0.239452 0.228103 0.229111 0.284777 0.237816 0.237313 0.370020 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 N C C C C C C C C C C C C C C C C -0.062274 -0.113699 0.217925 0.197153 0.455443 0.418301 -0.261492 0.361713 -0.240966 -0.242304 -0.234563 -0.139000 -0.160603 -0.195102 -0.032256 0.095410 -0.018482 -0.045205 0.00000 -4.78110050e-02 1.50019324e-01 3.60237557e-03 3.18838287e+02 5.87320350e+00 2.28472802e+02 -1.09263737e-01 3.40371635e-02 7.42140089e+01 -9.3386 -8.0294 -0.0008 -0.0005 -0.0004 3.7133 17.3672 57.4832 101.7144 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 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|A|A|A 17.1945 57.4760 101.7132 102.5911 131.7791 143.0792 224.0313 232.5620 243.8070 292.2276 306.6870 345.8124 397.3082 401.4018 414.6522 428.8255 437.6633 486.2353 503.5288 515.1436 533.2297 568.8451 583.8090 622.5436 643.5888 701.8033 711.5938 731.5999 748.8789 759.5829 806.5460 816.5445 845.0545 863.3648 869.3314 888.3395 892.1590 940.9196 957.4161 967.9406 982.0023 985.7678 992.8196 1018.1748 1037.1354 1040.3228 1084.3453 1103.3861 1155.7820 1172.3617 1177.9548 1230.2468 1235.4595 1241.0755 1254.1963 1281.2865 1300.4425 1339.9878 1381.5181 1390.8787 1396.2979 1413.7987 1426.9243 1447.8945 1453.2591 1462.6986 1480.3400 1509.4023 1523.4746 1562.3625 1579.3509 1611.3633 1625.8325 1628.9112 2990.7971 3067.9327 3117.7899 3121.3692 3125.8123 3133.6255 3134.0582 3143.1807 3150.3306 3160.1647 3164.2989 3172.9314 3573.9414 3.5504 4.3516 5.7728 3.5013 3.5041 1.2098 5.1907 5.2624 4.0994 4.3711 4.5550 4.5449 2.0233 4.7736 6.0568 2.7545 1.7683 4.5331 2.6207 5.8892 2.8264 3.0734 6.1784 7.0760 3.2896 4.7555 5.8215 2.3328 4.9339 1.3646 2.0917 1.4367 6.1297 1.7233 4.1825 1.7343 7.9807 1.6388 1.3533 1.3769 2.2091 1.3957 1.3765 3.4474 1.5925 2.0821 2.5009 2.0915 1.3302 1.2490 1.0879 1.9362 1.8805 1.8830 1.5723 1.4930 1.9364 2.2214 2.0981 1.8977 4.3425 2.2463 4.1713 3.2793 2.6571 1.1039 1.0482 3.7580 3.5380 5.7109 6.6117 5.8232 6.6782 6.7802 1.0390 1.0974 1.0862 1.0864 1.0885 1.0887 1.0966 1.0983 1.0941 1.0949 1.0992 1.0906 1.0673 0.0006 0.0085 0.0352 0.0217 0.0359 0.0146 0.1535 0.1677 0.1436 0.2199 0.2524 0.3202 0.1882 0.4532 0.6136 0.2984 0.1996 0.6314 0.3915 0.9208 0.4735 0.5859 1.2407 1.6158 0.8028 1.3800 1.7368 0.7357 1.6303 0.4639 0.8017 0.5644 2.5790 0.7568 1.8623 0.8064 3.7426 0.8548 0.7309 0.7600 1.2551 0.7991 0.7994 2.1057 1.0092 1.3277 1.7325 1.5002 1.0469 1.0114 0.8894 1.7266 1.6912 1.7088 1.4571 1.4441 1.9294 2.3501 2.3593 2.1630 4.9882 2.6454 5.0041 4.0505 3.3063 1.3915 1.3534 5.0445 4.8382 8.2133 9.7168 8.9083 10.4007 10.5996 5.4759 6.0858 6.2207 6.2362 6.2661 6.2988 6.3462 6.3928 6.3979 6.4425 6.4845 6.4689 8.0322 0.1385 0.3220 0.4338 1.0411 0.5856 0.6637 1.9620 0.6329 0.0946 0.2998 2.2829 0.2114 49.4323 16.0679 1.5764 36.3663 63.0281 3.0345 5.6627 4.5458 5.2453 8.7850 21.0714 4.6119 15.6297 9.5089 6.3775 0.0017 6.5133 61.2977 0.3789 5.0431 31.5163 88.6275 3.7514 9.3161 119.4714 12.1257 4.3855 4.9562 74.7123 0.0751 0.0069 6.9569 0.4232 8.7364 0.3729 3.6170 2.1182 3.7429 1.3728 5.0909 43.8939 86.7021 28.9283 1.5820 5.4230 3.7034 2.9858 49.1342 3.5270 0.8446 15.2365 1.0998 6.6198 19.5799 21.0752 8.6908 4.8486 2.5800 3.9946 4.6650 0.3763 1.7420 10.0878 13.9606 0.5892 3.2451 10.1664 5.6917 9.6330 35.4777 33.1988 16.4016 28.8442 4.9314 80.2926 8 7 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 1 0.00 0.00 0.15 0.00 0.00 0.21 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.01 -0.34 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 -0.12 0.00 0.00 -0.07 0.01 0.01 -0.52 -0.21 0.01 -0.35 0.20 0.01 -0.34 -0.01 -0.01 0.36 0.00 0.00 -0.17 0.00 0.00 -0.01 0.00 0.00 0.10 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 -0.11 0.00 0.00 0.12 0.00 0.00 0.11 0.00 0.00 -0.07 0.00 0.00 -0.18 0.00 0.00 0.13 0.00 0.00 0.21 0.00 0.00 0.15 0.00 0.00 -0.20 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.16 0.00 0.00 0.08 0.00 0.00 -0.10 0.00 0.00 -0.32 0.00 0.00 0.13 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