Gaussian 09 GINC-KIMIK2031 CBGUSER 000242965 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.17389999999995 0 1 AuxInfo=1/0/N:17,15,16,9,11,13,14,6,7,12,8,10,3,4,5,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s5;s6;;s7s9;s8s10;s10;s10;s13;s14;s15s16;s1;s6;s7;s8;s9;s12;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32241.inp" -scrdir="/scratch/" chk=000242965.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242965 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 14 14 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 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 3 3 4 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 3 5 18 4 5 4 6 7 8 9 19 11 20 12 21 11 22 12 13 14 24 23 15 25 16 26 17 27 17 28 29 1.4065 1.4287 1.0011 1.4086 1.3492 1.4405 1.4053 1.4082 1.4561 1.3856 1.0846 1.3846 1.0885 1.3433 1.092 1.4198 1.0897 1.4709 1.4045 1.4063 1.0892 1.0995 1.3976 1.0886 1.3961 1.0894 1.398 1.089 1.3994 1.0891 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 1 1 4 2 2 3 1 1 2 3 3 9 4 4 11 5 5 12 6 6 11 12 12 13 7 7 9 8 8 10 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 1 1 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 5 18 18 5 4 6 6 3 7 7 2 8 8 9 19 19 11 20 20 12 21 21 11 22 22 13 14 14 9 24 24 10 23 23 15 25 25 16 26 26 17 27 27 17 28 28 16 29 29 106.656 126.0218 127.3212 106.3585 105.7853 132.4997 121.715 109.6594 130.4461 119.8945 111.5408 121.1003 127.3589 116.9026 121.1918 121.9056 117.8043 119.824 122.3717 121.9741 116.1745 121.8492 121.8982 119.6857 118.4161 121.2568 119.1721 119.5679 121.7854 119.801 118.4136 123.5614 120.8764 115.5594 120.0623 119.9952 119.9379 120.059 119.9518 119.9881 120.206 119.8201 119.9739 120.2012 119.8603 119.9383 119.9002 120.0861 120.0135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 18 18 3 3 18 18 5 5 4 4 1 1 6 6 1 1 4 4 2 2 3 3 1 1 2 2 3 3 19 19 4 4 20 20 5 5 21 21 6 6 22 22 13 13 14 14 12 12 14 14 12 12 13 13 10 10 25 25 10 10 26 26 13 13 27 27 14 14 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 3 5 5 5 5 4 4 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 6 4 6 2 8 2 8 3 7 1 8 2 7 2 7 9 19 9 19 11 20 11 20 12 21 12 21 11 22 11 22 9 24 9 24 10 23 10 23 7 24 7 24 8 23 8 23 15 25 15 25 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29 0.0353 -179.9963 179.6852 -0.3463 -0.0256 179.9671 -179.6696 0.3231 0.019 -179.9706 0.004 -179.9882 -0.0344 179.9564 179.993 -0.0162 -179.9572 0.0453 0.007 -179.9905 -179.9975 0.0099 0.0138 -179.9787 -178.5566 0.9171 1.4349 -179.0914 0.0038 -179.997 -179.9987 0.0005 -0.0033 179.9992 179.989 -0.0085 179.7294 0.3539 0.2854 -179.0901 -0.0058 179.9917 179.9949 -0.0075 41.9821 -138.612 -138.6718 40.7341 179.6285 0.4088 0.2849 -178.9348 179.9809 0.3669 -0.6617 179.7243 0.2042 -179.7379 179.4244 -0.5177 0.551 -179.6149 -179.8352 -0.001 -0.3187 179.8438 179.6233 -0.2141 -0.0598 179.7777 -179.8938 -0.0563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6812 LenP2D= 22577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.35D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00313 0.01299 0.01445 0.01580 0.01719 0.01763 0.01780 0.01804 0.01867 0.01978 0.02036 0.02052 0.02070 0.02072 0.02083 0.02104 0.02110 0.02116 0.02120 0.02122 0.02142 0.02155 0.02187 0.02454 0.02839 0.04347 0.14576 0.15983 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16029 0.16199 0.21906 0.22000 0.22011 0.22100 0.22126 0.22831 0.23302 0.24143 0.24575 0.24614 0.25033 0.25305 0.33767 0.34602 0.34807 0.34878 0.34891 0.34913 0.34927 0.34981 0.34985 0.35113 0.35205 0.35241 0.35599 0.37349 0.39603 0.41345 0.41463 0.41604 0.41757 0.42281 0.43758 0.44249 0.45072 0.45515 0.45876 0.46716 0.47004 0.47684 0.49988 0.52238 0.57543 RFO step: Lambda=-1.17163601D-06. 1 2 3 0.00271319 0.00000353 0.00000000 0.00000283 0.00000253 0.00000253 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 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 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 2.64478 2.66902 1.92417 2.65662 2.56163 2.72535 2.66408 2.67502 2.74390 2.66780 2.06934 2.66294 2.06733 2.59226 2.07522 2.69700 2.07032 2.77305 2.69696 2.69488 2.07011 2.07676 2.66008 2.07087 2.66459 2.07272 2.67831 2.07094 2.67209 2.07029 2.07016 1.88447 2.20592 2.19279 1.84169 1.82494 2.31989 2.13835 1.92893 2.26515 2.08911 1.94474 2.12689 2.21155 2.03716 2.13419 2.11184 2.06018 2.09742 2.12559 2.13962 2.03219 2.11138 2.12125 2.08163 2.08031 2.15733 2.06762 2.05823 2.12033 2.08595 2.07691 2.22095 2.02743 2.03481 2.10943 2.09490 2.07885 2.11593 2.07550 2.09176 2.10217 2.09063 2.09038 2.09555 2.09191 2.09573 2.08506 2.09775 2.10038 0.00254 -3.13998 3.14039 -0.00213 -0.00396 3.14049 3.14133 0.00260 -0.00188 3.14013 0.00355 -3.14107 -0.00045 3.14077 -3.14124 -0.00002 -3.14062 0.00075 -0.00009 3.14128 3.14122 -0.00026 0.00008 -3.14140 -3.13921 0.00282 0.00571 -3.13545 0.00014 3.14150 -3.14124 0.00012 -0.00004 -3.14149 3.14144 -0.00001 3.14043 -0.00071 -0.00162 3.14043 -0.00008 3.14137 -3.14143 0.00002 0.00554 -3.13650 -3.13657 0.00457 3.14087 -0.00124 -0.00020 3.14088 -3.14108 0.00084 0.00002 -3.14125 0.00018 -3.14158 -3.14091 0.00053 0.00018 3.14108 3.14145 -0.00084 0.00003 3.14103 -3.14141 -0.00041 -0.00020 -3.14120 -3.14110 0.00109 -0.00005 -0.00008 0.00013 0.00006 -0.00016 -0.00004 0.00003 0.00002 -0.00007 0.00007 0.00005 0.00009 0.00003 0.00014 0.00005 0.00009 0.00002 0.00006 0.00008 -0.00007 0.00002 -0.00003 0.00009 0.00002 0.00002 0.00003 0.00000 0.00002 0.00008 0.00003 0.00004 -0.00002 0.00004 -0.00003 -0.00002 0.00000 -0.00002 0.00001 -0.00003 -0.00003 0.00006 0.00006 -0.00016 0.00009 -0.00003 0.00001 0.00002 -0.00004 0.00002 0.00003 0.00012 0.00001 -0.00014 0.00001 0.00001 -0.00002 -0.00015 0.00010 0.00006 -0.00001 0.00002 0.00000 -0.00020 0.00004 0.00016 -0.00001 -0.00004 0.00005 -0.00004 0.00002 0.00001 -0.00005 0.00000 0.00005 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00004 -0.00010 -0.00007 -0.00001 0.00002 0.00016 0.00006 0.00007 -0.00003 0.00008 0.00007 -0.00015 -0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00003 -0.00007 -0.00009 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00004 0.00006 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00011 0.00003 0.00001 0.00008 0.00002 -0.00004 -0.00002 -0.00008 0.00008 0.00002 0.00007 0.00001 0.00008 0.00003 -0.00003 0.00001 -0.00006 0.00006 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00007 0.00006 -0.00014 -0.00003 -0.00005 0.00003 0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00006 -0.00004 -0.00002 0.00010 -0.00008 -0.00001 0.00005 -0.00004 0.00006 0.00014 -0.00021 0.00000 -0.00006 0.00006 -0.00005 0.00008 -0.00003 0.00000 -0.00005 0.00005 -0.00011 -0.00014 0.00022 0.00002 -0.00008 0.00004 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00206 -0.00152 -0.00057 -0.00003 0.00317 0.00128 0.00170 -0.00019 0.00146 0.00141 -0.00281 -0.00081 0.00041 0.00045 -0.00006 -0.00002 -0.00059 -0.00037 0.00003 0.00025 0.00005 0.00001 0.00000 -0.00004 0.00205 0.00115 -0.00014 -0.00104 -0.00001 0.00016 -0.00022 -0.00005 0.00002 -0.00010 0.00006 -0.00006 -0.00050 0.00063 0.00043 0.00156 -0.00002 0.00011 -0.00019 -0.00006 0.00340 0.00225 0.00289 0.00174 0.00009 0.00083 0.00060 0.00134 -0.00017 0.00009 -0.00066 -0.00039 -0.00020 0.00019 -0.00093 -0.00054 0.00031 0.00016 0.00004 -0.00011 -0.00017 0.00012 -0.00056 -0.00026 0.00011 -0.00018 0.00027 -0.00003 -0.00009 0.00001 0.00018 0.00014 -0.00040 -0.00012 0.00014 0.00007 -0.00006 0.00001 0.00011 0.00007 0.00006 0.00015 0.00007 0.00023 0.00004 0.00025 0.00009 -0.00017 0.00003 -0.00010 0.00020 0.00004 0.00004 0.00004 -0.00003 0.00002 0.00013 0.00006 0.00008 -0.00017 0.00014 0.00004 -0.00005 0.00010 -0.00009 -0.00001 -0.00008 -0.00011 0.00019 0.00020 -0.00063 0.00043 -0.00009 -0.00009 0.00017 -0.00014 -0.00004 0.00018 0.00047 -0.00004 -0.00044 0.00007 0.00015 -0.00022 -0.00053 0.00028 0.00025 -0.00001 0.00015 -0.00014 -0.00078 0.00031 0.00047 -0.00006 -0.00019 0.00025 -0.00020 0.00016 0.00005 -0.00018 -0.00002 0.00020 0.00006 0.00003 -0.00009 0.00013 0.00008 -0.00021 -0.00012 0.00000 0.00055 0.00068 0.00038 -0.00053 -0.00029 -0.00120 0.00039 0.00015 -0.00047 0.00049 -0.00016 0.00005 -0.00027 -0.00006 -0.00001 -0.00012 0.00014 0.00002 0.00024 0.00018 -0.00001 -0.00008 -0.00198 -0.00121 -0.00304 -0.00226 -0.00015 -0.00005 -0.00004 0.00007 -0.00001 0.00000 0.00006 0.00007 0.00238 0.00062 0.00157 -0.00019 0.00009 0.00009 -0.00001 -0.00002 -0.00375 -0.00198 -0.00298 -0.00121 0.00057 0.00074 -0.00019 -0.00003 -0.00034 -0.00056 0.00038 0.00016 -0.00005 0.00017 -0.00021 0.00001 -0.00034 0.00043 -0.00011 0.00065 0.00010 0.00051 -0.00012 0.00030 0.00009 -0.00032 -0.00068 -0.00110 -0.00009 -0.00011 0.00021 0.00015 -0.00033 -0.00010 0.00010 0.00005 -0.00014 0.00009 0.00012 0.00014 0.00007 0.00023 0.00010 0.00020 0.00005 0.00019 0.00015 -0.00018 0.00004 -0.00010 0.00019 0.00005 0.00004 0.00006 -0.00003 0.00004 0.00015 0.00007 0.00009 -0.00009 0.00020 -0.00010 -0.00008 0.00005 -0.00006 0.00001 -0.00006 -0.00014 0.00019 0.00019 -0.00057 0.00039 -0.00011 0.00001 0.00009 -0.00016 0.00001 0.00014 0.00053 0.00010 -0.00064 0.00007 0.00009 -0.00016 -0.00058 0.00035 0.00023 -0.00002 0.00011 -0.00009 -0.00088 0.00018 0.00070 -0.00004 -0.00026 0.00030 -0.00020 0.00014 0.00006 -0.00019 -0.00003 0.00022 0.00007 0.00002 -0.00009 0.00013 0.00009 -0.00022 -0.00218 -0.00152 -0.00002 0.00065 0.00355 0.00075 0.00141 -0.00139 0.00185 0.00156 -0.00328 -0.00031 0.00025 0.00050 -0.00033 -0.00008 -0.00060 -0.00049 0.00016 0.00027 0.00029 0.00019 -0.00001 -0.00012 0.00007 -0.00005 -0.00318 -0.00330 -0.00016 0.00012 -0.00026 0.00001 0.00001 -0.00010 0.00012 0.00000 0.00188 0.00125 0.00200 0.00137 0.00008 0.00019 -0.00020 -0.00008 -0.00035 0.00028 -0.00009 0.00054 0.00067 0.00157 0.00041 0.00131 -0.00052 -0.00047 -0.00028 -0.00023 -0.00024 0.00036 -0.00114 -0.00053 -0.00003 0.00059 -0.00007 0.00055 -0.00007 0.00064 -0.00067 0.00003 0.00020 -0.00050 -0.00041 -0.00112 2.64469 2.66891 1.92439 2.65676 2.56130 2.72525 2.66418 2.67507 2.74376 2.66789 2.06946 2.66308 2.06739 2.59249 2.07532 2.69720 2.07037 2.77324 2.69711 2.69470 2.07015 2.07666 2.66027 2.07092 2.66463 2.07279 2.67828 2.07098 2.67224 2.07036 2.07024 1.88438 2.20612 2.19269 1.84161 1.82500 2.31983 2.13836 1.92887 2.26501 2.08930 1.94493 2.12632 2.21194 2.03705 2.13420 2.11193 2.06002 2.09743 2.12573 2.14016 2.03229 2.11074 2.12132 2.08171 2.08015 2.15675 2.06797 2.05846 2.12031 2.08606 2.07682 2.22007 2.02761 2.03550 2.10939 2.09464 2.07915 2.11573 2.07564 2.09182 2.10198 2.09061 2.09060 2.09562 2.09193 2.09564 2.08519 2.09783 2.10016 0.00036 -3.14150 3.14038 -0.00148 -0.00041 3.14124 -3.14044 0.00121 -0.00004 -3.14149 0.00027 -3.14139 -0.00020 3.14127 -3.14157 -0.00009 -3.14122 0.00026 0.00007 3.14155 3.14152 -0.00007 0.00007 -3.14152 -3.13914 0.00277 0.00252 -3.13875 -0.00002 -3.14157 -3.14151 0.00013 -0.00003 -3.14159 3.14156 0.00000 -3.14088 0.00054 0.00038 -3.14139 0.00000 3.14157 3.14155 -0.00007 0.00520 -3.13622 -3.13667 0.00510 3.14154 0.00033 0.00021 -3.14099 3.14159 0.00037 -0.00026 -3.14148 -0.00007 -3.14121 3.14114 -0.00001 0.00015 -3.14152 3.14138 -0.00029 -0.00004 -3.14152 3.14111 -0.00037 0.00000 3.14148 -3.14152 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000055 0.007430 0.002714 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.931194e-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 R29 R30 R31 1 1 1 2 2 3 3 4 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 3 5 18 4 5 4 6 7 8 9 19 11 20 12 21 11 22 12 13 14 24 23 15 25 16 26 17 27 17 28 29 1.3996 1.4124 1.0182 1.4058 1.3556 1.4422 1.4098 1.4156 1.452 1.4117 1.095 1.4092 1.094 1.3718 1.0982 1.4272 1.0956 1.4674 1.4272 1.4261 1.0955 1.099 1.4077 1.0959 1.41 1.0968 1.4173 1.0959 1.414 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 3 5 4 1 1 4 2 2 3 1 1 2 3 3 9 4 4 11 5 5 12 6 6 11 12 12 13 7 7 9 8 8 10 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 1 1 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 5 18 18 5 4 6 6 3 7 7 2 8 8 9 19 19 11 20 20 12 21 21 11 22 22 13 14 14 9 24 24 10 23 23 15 25 25 16 26 26 17 27 27 17 28 28 16 29 29 107.9721 126.3899 125.6376 105.521 104.5616 132.9199 122.5185 110.5193 129.7835 119.6972 111.4254 121.8617 126.7126 116.7204 122.2801 120.9995 118.0394 120.1732 121.7873 122.5913 116.4357 120.973 121.5387 119.2684 119.1929 123.6059 118.4661 117.928 121.4858 119.5162 118.998 127.2512 116.1629 116.5859 120.8614 120.0292 119.1094 121.2337 118.9174 119.8488 120.4457 119.7844 119.7699 120.066 119.8575 120.0765 119.4652 120.192 120.3427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-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 5 5 18 18 3 3 18 18 5 5 4 4 1 1 6 6 1 1 4 4 2 2 3 3 1 1 2 2 3 3 19 19 4 4 20 20 5 5 21 21 6 6 22 22 13 13 14 14 12 12 14 14 12 12 13 13 10 10 25 25 10 10 26 26 13 13 27 27 14 14 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 3 5 5 5 5 4 4 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 6 4 6 2 8 2 8 3 7 1 8 2 7 2 7 9 19 9 19 11 20 11 20 12 21 12 21 11 22 11 22 9 24 9 24 10 23 10 23 7 24 7 24 8 23 8 23 15 25 15 25 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 0.1455 -179.9077 179.9312 -0.1219 -0.2271 179.9368 -180.0149 0.149 -0.1079 -180.0839 0.2034 -179.9703 -0.0258 179.953 -179.9796 -0.0009 -179.9444 0.0432 -0.0054 179.9822 179.9788 -0.0148 0.0047 -179.9889 -179.8634 0.1614 0.327 -179.6482 0.0079 -180.0055 -179.9799 0.0067 -0.0023 -179.994 179.9913 -0.0004 -180.0668 -0.0409 -0.0927 -180.0668 -0.0043 179.9875 180.0092 0.001 0.3177 -179.7083 -179.7125 0.2616 179.9586 -0.0708 -0.0114 -180.0408 180.0296 0.0481 0.0012 -179.9803 0.0102 -179.999 180.0394 0.0301 0.0103 -180.0294 179.9916 -0.048 0.0015 -180.0325 180.0107 -0.0233 -0.0116 180.0224 -179.9719 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17389999999995 AuxInfo=1/0/N:17,15,16,9,11,13,14,6,7,12,8,10,3,4,5,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s5;s6;;s7s9;s8s10;s10;s10;s13;s14;s15s16;s1;s6;s7;s8;s9;s12;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.297233 0.000000 1.406544 2.329107 0.000000 2.270668 1.408620 1.440549 0.000000 1.428723 1.349247 2.274115 2.207998 0.000000 2.573717 3.660580 1.405307 2.485661 3.664864 0.000000 3.605928 2.557490 2.465800 1.408166 3.591774 2.881258 0.000000 2.512063 2.514917 3.661605 3.634445 1.456057 5.009690 4.983649 0.000000 3.749696 4.178196 2.378411 2.789558 4.576090 1.385587 2.450268 6.008270 0.000000 4.992358 4.457938 6.093931 5.804039 3.824464 7.468180 7.008809 2.480527 8.388865 0.000000 4.148365 3.752725 2.772095 2.391433 4.548101 2.452475 1.384593 5.998159 1.419779 8.191713 0.000000 3.744830 2.987018 4.717953 4.339092 2.448713 6.113170 5.539090 1.343342 6.964138 1.470945 6.723856 0.000000 5.418041 5.324148 6.650440 6.579375 4.475504 7.958642 7.857763 3.058409 8.996547 1.404505 8.953217 2.506042 0.000000 6.094021 5.287601 7.105591 6.665544 4.859538 8.490369 7.762039 3.637304 9.326388 1.406326 9.008732 2.481547 2.428934 0.000000 6.767998 6.687568 8.027200 7.962558 5.853298 9.323933 9.231691 4.418121 10.382288 2.427440 10.342039 3.782942 1.397580 2.798608 0.000000 7.315912 6.657389 8.404573 8.032124 6.148922 9.777666 9.149461 4.833421 10.666258 2.427723 10.388432 3.765757 2.798760 1.396129 2.421418 0.000000 7.609077 7.262103 8.812290 8.604870 6.570119 10.152899 9.810511 5.151160 11.145926 2.804529 10.994240 4.275306 2.423575 2.423445 1.398027 1.399394 0.000000 1.001091 3.257816 2.153302 3.243524 2.185805 2.953383 4.531132 2.823970 4.281746 5.213228 4.915076 4.157526 5.428664 6.373151 6.709266 7.488392 7.636540 0.000000 2.919324 4.503502 2.174882 3.472537 4.234378 1.084625 3.965883 5.430743 2.164447 7.910345 3.443758 6.647289 8.260540 8.991006 9.585141 10.216336 10.485646 2.928581 0.000000 4.435913 2.866161 3.453325 2.166161 4.116862 3.969680 1.088462 5.380961 3.448617 7.125946 2.171556 5.688109 8.080429 7.741512 9.417997 9.129289 9.887911 5.408289 5.054301 0.000000 2.686829 3.436632 4.039273 4.355730 2.171462 5.257170 5.754179 1.091984 6.415221 2.748972 6.622607 2.131931 2.886250 3.979271 4.156907 4.972881 5.047812 2.589300 5.465835 6.275699 0.000000 4.688345 5.267645 3.376231 3.878473 5.620863 2.145419 3.417035 7.035156 1.089705 9.442976 2.162339 8.030182 10.011047 10.393567 11.391841 11.725987 12.183431 5.091551 2.498636 4.326134 7.374227 0.000000 4.115799 2.695760 4.808550 4.103696 2.694455 6.208963 5.112399 2.128261 6.864357 2.183622 6.403822 1.099518 3.370934 2.750831 4.545948 4.108820 4.842743 4.731906 6.893650 5.065295 3.109791 7.951984 0.000000 5.236773 4.680232 3.860524 3.386713 5.580916 3.418372 2.145313 7.019718 2.161875 9.138098 1.089170 7.667165 9.943117 9.896433 11.327832 11.285696 11.942098 5.999736 4.319099 2.508805 7.684421 2.456602 7.256318 0.000000 4.924414 5.137581 6.184887 6.269539 4.169901 7.423231 7.580973 2.858586 8.513329 2.164823 8.582023 2.730169 1.088616 3.416864 2.157981 3.887324 3.408966 4.840318 7.649165 7.907462 2.495958 9.489105 3.667663 9.595082 0.000000 6.166734 5.068358 7.023478 6.426983 4.871225 8.401317 7.402052 3.877460 9.119074 2.166682 8.682414 2.688888 3.417110 1.089442 3.888047 2.157896 3.410207 6.570729 8.990163 7.279474 4.419061 10.190336 2.590547 9.507079 4.318711 0.000000 7.310316 7.448930 8.609431 8.662016 6.530917 9.847936 9.959031 5.120086 10.961379 3.413321 11.011161 4.660423 2.157008 3.887552 1.088958 3.408518 2.159051 7.141137 10.022376 10.204024 4.700984 11.937541 5.476340 12.016067 2.482397 4.976986 0.000000 8.195780 7.401731 9.228285 8.776445 6.998013 10.602198 9.824281 5.749251 11.436716 3.414318 11.089556 4.636459 3.887907 2.156289 3.408243 1.089148 2.160057 8.406562 11.076223 9.727566 5.945482 12.500388 4.824385 11.946454 4.976468 2.482926 4.307818 0.000000 8.656333 8.350482 9.880247 9.692455 7.647217 11.210622 10.898262 6.219450 12.221745 3.892984 12.082156 5.363741 3.409765 3.408935 2.159830 2.160287 1.088456 8.639335 11.513960 10.965688 6.055847 13.254202 5.911103 13.030405 4.307234 4.307655 2.487723 2.487403 0.000000 2.1410608 0.1621095 0.1534040 -9.91657 -9.91623 -9.91061 -9.90886 -9.90668 -9.90616 -9.90585 -9.90562 -9.90487 -9.90261 -9.89969 -9.89824 -0.93038 -0.80594 -0.79117 -0.77453 -0.73608 -0.68981 -0.68230 -0.67869 -0.65224 -0.59168 -0.57175 -0.55419 -0.54547 -0.53984 -0.50610 -0.48887 -0.47303 -0.44915 -0.43566 -0.41071 -0.40715 -0.39762 -0.39457 -0.39097 -0.38520 -0.37949 -0.37787 -0.34392 -0.33225 -0.32303 -0.31344 -0.31255 -0.30535 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1S|2S|29 H 1S|2S 1.15915 0.83107 0.82671 0.74834 0.97169 1.00715 1.13727 0.14715 0.20452 0.45414 1.15978 0.83028 0.88522 0.76606 0.94009 1.06852 0.90727 -0.01053 0.22878 0.29323 1.17433 0.81397 0.76154 0.30487 0.86356 0.89791 0.83296 -0.10592 0.00493 0.19308 1.17434 0.81394 0.76318 0.39391 0.87438 0.89996 0.82549 -0.05704 0.08449 0.21533 1.17445 0.81404 0.77859 0.29798 0.91091 0.81251 0.81783 -0.11507 0.08969 0.19450 1.17430 0.81413 0.74691 0.51671 0.90509 0.93482 0.81059 0.02781 0.18780 0.24859 1.17434 0.81405 0.75237 0.53925 0.91847 0.93596 0.78042 0.00868 0.19377 0.23059 1.17432 0.81401 0.75045 0.53358 0.90228 0.93442 0.80781 0.07487 0.11372 0.24927 1.17438 0.81415 0.75514 0.51125 0.93745 0.90322 0.77854 0.11488 -0.00220 0.22746 1.17435 0.81391 0.75847 0.40181 0.91740 0.89729 0.80086 -0.14207 -0.14586 0.11574 1.17437 0.81415 0.75391 0.50981 0.93489 0.90611 0.78340 0.08773 0.03133 0.23422 1.17438 0.81393 0.75715 0.55289 0.91841 0.94647 0.74726 0.02842 0.12852 0.20877 1.17436 0.81400 0.75310 0.53767 0.93140 0.89109 0.80467 0.10352 0.17203 0.22133 1.17436 0.81402 0.75315 0.54218 0.92550 0.90364 0.79723 0.07107 0.19999 0.22214 1.17439 0.81410 0.75558 0.51096 0.92432 0.90356 0.79304 0.00423 0.14910 0.20842 1.17439 0.81412 0.75596 0.51170 0.92839 0.89967 0.79281 0.03795 0.10145 0.21287 1.17439 0.81414 0.75614 0.51709 0.94324 0.88662 0.79023 0.15021 0.02842 0.18049 0.49871 0.20199 0.51944 0.24277 0.51542 0.23098 0.51728 0.23474 0.51861 0.25435 0.50841 0.22203 0.51878 0.25228 0.51967 0.23176 0.51851 0.23368 0.51936 0.25022 0.51917 0.24907 0.51917 0.24699 0.6920 3.0806 -0.9430 3.2952 -83.0864 -86.0518 -104.0301 -3.6488 0.4931 -0.3222 7.9697 5.0043 -12.9740 -3.6488 0.4931 -0.3222 10.2688 7.4067 -0.2960 -7.4671 -0.1205 -7.4859 1.8681 -1.0553 -4.9086 26.4322 -7392.9365 -595.8302 -207.2815 27.9400 -56.4166 -14.5754 -8.3246 -17.6574 4.8158 -1372.4767 -1563.1148 -140.2214 29.5056 -0.9165 -1.4195 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 0 208.17389999999995 AuxInfo=1/0/N:17,15,16,9,11,13,14,6,7,12,8,10,3,4,5,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s5;s6;;s7s9;s8s10;s10;s10;s13;s14;s15s16;s1;s6;s7;s8;s9;s12;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287160 0.000000 1.399556 2.340428 0.000000 2.248029 1.405821 1.442194 0.000000 1.412383 1.355556 2.274517 2.198579 0.000000 2.575541 3.678066 1.409772 2.500664 3.668621 0.000000 3.592367 2.554785 2.471139 1.415560 3.589304 2.901627 0.000000 2.503651 2.509812 3.659558 3.619645 1.452011 5.010370 4.974506 0.000000 3.769736 4.208457 2.402130 2.820182 4.599961 1.411740 2.474556 6.029257 0.000000 5.047269 4.467817 6.142013 5.816448 3.869563 7.523172 7.012381 2.544023 8.451019 0.000000 4.158775 3.777196 2.792481 2.421767 4.568922 2.477436 1.409168 6.014334 1.427191 8.231703 0.000000 3.764354 3.002059 4.746118 4.350483 2.477062 6.145275 5.550871 1.371765 7.012963 1.467434 6.764422 0.000000 5.453671 5.428349 6.719117 6.671949 4.539981 8.023490 7.973991 3.089207 9.107327 1.427169 9.085469 2.551166 0.000000 6.247407 5.255996 7.208807 6.658091 4.953807 8.614676 7.700999 3.790400 9.412420 1.426068 9.014076 2.486346 2.444777 0.000000 6.853049 6.785290 8.126468 8.058031 5.942769 9.425660 9.338521 4.493828 10.514919 2.465635 10.476117 3.831128 1.407656 2.817633 0.000000 7.503822 6.652105 8.539378 8.050208 6.268593 9.937162 9.109996 5.006171 10.783600 2.471280 10.417620 3.793275 2.826189 1.410043 2.445353 0.000000 7.770956 7.319300 8.949520 8.674305 6.692074 10.306277 9.854005 5.296314 11.289325 2.857919 11.088417 4.324293 2.451963 2.446515 1.417299 1.414010 0.000000 1.018229 3.258804 2.164825 3.241564 2.169674 2.971291 4.540490 2.801664 4.323152 5.266786 4.948393 4.165336 5.404598 6.580293 6.759057 7.735036 7.818551 0.000000 2.949319 4.538937 2.198980 3.501413 4.257317 1.095048 3.996636 5.451535 2.187358 7.995551 3.471997 6.699626 8.320017 9.185878 9.697320 10.453009 10.688822 2.969862 0.000000 4.428142 2.868139 3.466321 2.181124 4.122505 3.995595 1.093981 5.377855 3.473752 7.117347 2.192416 5.700172 8.219338 7.613130 9.531282 9.017148 9.894957 5.421653 5.090613 0.000000 2.695149 3.443005 4.046864 4.351917 2.175785 5.265393 5.757089 1.098158 6.446612 2.834234 6.649831 2.153647 2.834803 4.234509 4.204673 5.255191 5.249599 2.571736 5.492675 6.284278 0.000000 4.711211 5.303469 3.401289 3.915428 5.647070 2.169240 3.454589 7.058257 1.095568 9.511086 2.182298 8.082843 10.119256 10.496517 11.526214 11.862068 12.338604 5.134029 2.511405 4.365533 7.406034 0.000000 4.056630 2.632152 4.757228 4.037711 2.649069 6.162397 5.048443 2.102120 6.831527 2.191935 6.365793 1.098976 3.503279 2.652857 4.657536 4.061556 4.888379 4.674173 6.868263 5.008617 3.095248 7.924336 0.000000 5.252668 4.703173 3.887606 3.418532 5.603829 3.455937 2.169522 7.037088 2.180075 9.170268 1.095456 7.705193 10.086175 9.868260 11.465687 11.277728 12.017569 6.040849 4.359339 2.525249 7.714578 2.492611 7.216408 0.000000 4.889194 5.313335 6.236275 6.417340 4.221387 7.456089 7.787629 2.815812 8.637789 2.191591 8.780072 2.801149 1.095857 3.444797 2.164088 3.921931 3.437931 4.666014 7.630474 8.174935 2.194450 9.600329 3.880999 9.824421 0.000000 6.341966 4.973857 7.125011 6.370983 4.962596 8.531770 7.260940 4.047649 9.182253 2.179317 8.627594 2.676293 3.438454 1.096838 3.914470 2.175037 3.439456 6.830112 9.213745 7.031170 4.723705 10.277125 2.370834 9.401574 4.353327 0.000000 7.371065 7.581961 8.705995 8.787894 6.617521 9.940496 10.116434 5.171646 11.108014 3.455492 11.185366 4.718908 2.171419 3.913528 1.095895 3.438357 2.179935 7.134033 10.103149 10.388376 4.676115 12.081054 5.628406 12.206421 2.485148 5.010365 0.000000 8.417769 7.363824 9.376985 8.769621 7.126988 10.784403 9.733254 5.945297 11.551189 3.459670 11.082031 4.659960 3.921730 2.174065 3.440632 1.095549 2.179989 8.715600 11.358895 9.531859 6.283683 12.640075 4.732460 11.885185 5.017480 2.501367 4.346827 0.000000 8.836708 8.413629 10.032720 9.769781 7.780461 11.382272 10.945775 6.375430 12.379340 3.953394 12.183660 5.419703 3.443531 3.440909 2.184133 2.182782 1.095479 8.845272 11.740888 10.971241 6.273662 13.425413 5.962625 13.110446 4.338650 4.346309 2.512351 2.516457 0.000000 2.1134335 0.1605034 0.1491749 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= 185 185 185 185 185 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6785 LenP2D= 22473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.97D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -687.119274350913 -687.160734914706 -0.041460563793 -687.292524646493 -0.131789731787 -686.927728078989 0.364796567504 -687.336882548737 -0.409154469748 -687.367633390829 -0.030750842091 -687.369180934977 -0.001547544148 -687.369235052836 -0.000054117859 -687.369248207893 -0.000013155057 -687.369250870572 -0.000002662679 -687.369256043522 -0.000005172950 -687.369256275515 -0.000000231993 -687.369256210627 0.000000064888 -687.369256309805 -0.000000099178 -687.369256313392 -0.000000003587 -687.369256313452 -0.000000000060 -687.369256313482 -0.000000000030 -687.369256313476 0.000000000006 -687.369256313 18 6.843693121442e+02 -3.590786204307e+03 1.222242471748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.72269255e-01 1.21200447e+00 -3.71004596e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.006203827 -0.029624712 0.008429463 0.000660784 -0.003188007 0.000909324 0.005153565 0.001059234 -0.000170388 0.011932768 0.009625579 -0.002738739 -0.006984194 0.010829046 -0.002600577 0.014435633 0.009979457 -0.002691130 0.014790394 -0.007991091 0.002447143 -0.026005265 0.008946346 0.000624593 -0.015792988 -0.006884796 0.001806017 -0.014093176 -0.003431669 0.000927738 -0.016208558 0.001921836 -0.000749560 0.020698441 -0.016226005 0.003413433 -0.000118838 0.008078368 0.000950186 0.000740955 -0.007253383 0.000089184 0.002534459 0.009818666 0.003550958 0.005481925 -0.007983330 -0.004857270 0.011357218 0.001001594 -0.000903089 0.004980280 0.014374031 -0.004175064 -0.002625885 0.006795265 -0.002002268 0.000183283 -0.003667235 0.001058382 0.003307261 0.002544583 -0.001421308 -0.003656214 0.001890654 -0.000592264 -0.005176210 0.001903537 -0.003605167 -0.003299732 -0.002756502 0.000776568 -0.003251544 0.002514656 0.002759651 -0.002622511 -0.003436049 -0.001381272 0.002142047 0.003745318 0.002068180 0.002684012 -0.003105425 -0.001987170 0.004955919 0.000520038 0.000064447 0.029624712 0.007805247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -687.377982468490 -687.378096250103 -0.000113781613 -687.378096099387 0.000000150716 -687.378083825579 0.000012273809 -687.378082542861 0.000001282717 -687.378084196168 -0.000001653307 -687.378084178544 0.000000017623 -687.378084205337 -0.000000026792 -687.378084205544 -0.000000000207 -687.378084205609 -0.000000000064 -687.378084205617 -0.000000000009 -687.378084206 11 6.838467915884e+02 -3.576193073556e+03 1.215218318025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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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 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 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 N 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 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|28 H 1S|2S|29 H 1S|2S 1.15915 0.83107 0.82692 0.74732 0.97488 0.99301 1.15045 0.13127 0.19110 0.47231 1.15979 0.83026 0.88630 0.77097 0.94338 1.07386 0.89389 -0.00111 0.21496 0.29953 1.17433 0.81398 0.76185 0.30530 0.86672 0.90049 0.82781 -0.11518 -0.01312 0.20954 1.17435 0.81393 0.76306 0.40074 0.87264 0.90778 0.81662 -0.06052 0.07084 0.22715 1.17442 0.81403 0.77783 0.28887 0.90982 0.82007 0.82020 -0.12065 0.08949 0.20346 1.17433 0.81416 0.74514 0.53553 0.89623 0.93767 0.79746 0.02777 0.17813 0.25891 1.17437 0.81407 0.75169 0.55553 0.91047 0.94415 0.76113 0.00711 0.18937 0.23850 1.17431 0.81400 0.74441 0.56860 0.90128 0.93767 0.79434 0.07326 0.09289 0.26359 1.17442 0.81417 0.75489 0.52477 0.92996 0.90686 0.76244 0.11756 -0.02240 0.25291 1.17438 0.81394 0.75814 0.41454 0.91220 0.91858 0.76820 -0.13843 -0.31892 0.21266 1.17441 0.81417 0.75360 0.52273 0.92504 0.91258 0.76760 0.08313 0.02013 0.25785 1.17440 0.81393 0.75765 0.56100 0.91372 0.95526 0.73147 0.00544 0.15228 0.21968 1.17438 0.81402 0.75138 0.55604 0.92564 0.92609 0.75991 0.08406 0.14489 0.24502 1.17440 0.81403 0.75403 0.55785 0.92541 0.92934 0.75016 0.08671 0.15936 0.24858 1.17442 0.81411 0.75465 0.52935 0.91887 0.93360 0.75160 0.00818 0.10688 0.24663 1.17441 0.81413 0.75468 0.53098 0.92346 0.93102 0.75119 0.03208 0.07991 0.24418 1.17443 0.81416 0.75653 0.53168 0.93917 0.90945 0.74974 0.14705 -0.02579 0.24456 0.49116 0.20465 0.51458 0.25281 0.51310 0.23765 0.51657 0.26201 0.51580 0.26047 0.51025 0.22271 0.51577 0.25915 0.51853 0.26143 0.51543 0.24877 0.51612 0.25810 0.51593 0.25510 0.51563 0.25354 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.477486 -0.071824 0.268279 0.013402 0.222459 -0.365332 -0.346383 -0.364353 -0.215568 0.484708 -0.231228 -0.284824 -0.381421 -0.399883 -0.238286 -0.236046 -0.240965 0.304190 0.232608 0.249246 0.221427 0.223728 0.267042 0.225079 0.220044 0.235799 0.225782 0.228974 0.230832 0.00000 3.15982221e-01 1.27944530e+00 3.04276030e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8031 3.2520 0.0773 3.3506 -81.5467 -82.9618 -107.5660 -4.2936 -0.0215 0.6388 9.1448 7.7297 -16.8745 -4.2936 -0.0215 0.6388 21.2779 8.5788 4.5610 -3.2908 -2.3451 1.0481 -3.7254 -2.9572 1.5697 0.4254 -7468.5427 -648.7889 -120.1452 4.5429 -8.9403 -15.6055 -4.6370 -16.5332 -10.3300 -1352.1037 -1645.0208 -164.0938 8.5242 -4.6446 2.4745 0 -687.3780842 6.488E-9 1.045E-4 6.7989127,5.74685,-12.5457626,-3.1921743,-0.0159589,0.4749142 C01 [X(C15H12N2)] 0.3159822 1.2794453 0.0304276 @ -0.000003919 -0.000105668 -0.000316154 0.000117565 0.000132112 -0.000353341 0.000115704 -0.000079311 0.000138187 -0.000113704 0.000108023 0.000062593 -0.000092987 -0.000187516 0.000515060 0.000026695 0.000043597 0.000016264 0.000084911 -0.000078019 0.000021954 -0.000265734 0.000102651 0.000061990 -0.000014035 0.000035777 0.000015731 0.000123222 -0.000106324 0.000062917 -0.000053969 -0.000043671 -0.000000331 0.000096700 -0.000193112 -0.000050896 -0.000058493 0.000106674 -0.000062012 -0.000057631 0.000052562 0.000029461 0.000135121 -0.000000607 -0.000036750 -0.000030277 -0.000029258 0.000047056 -0.000048515 0.000081562 -0.000033005 0.000058240 0.000116779 -0.000018236 -0.000009687 0.000052631 -0.000003076 0.000011794 -0.000029505 -0.000001204 0.000081467 0.000030628 -0.000091379 -0.000025283 -0.000007149 -0.000011963 -0.000045796 0.000050493 -0.000057451 -0.000020270 -0.000004022 -0.000007021 -0.000053629 -0.000006465 0.000056256 -0.000009067 -0.000029926 0.000012298 -0.000011052 0.000027260 0.000008174 0.000023244 -0.000019560 -0.000032874 0.000039382 -0.000020633 0.000027752 208.17389999999995 AuxInfo=1/0/N:17,15,16,9,11,13,14,6,7,12,8,10,3,4,5,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s5;s6;;s7s9;s8s10;s10;s10;s13;s14;s15s16;s1;s6;s7;s8;s9;s12;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000242965 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17389999999995 0 1 AuxInfo=1/0/N:17,15,16,9,11,13,14,6,7,12,8,10,3,4,5,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s5;s6;;s7s9;s8s10;s10;s10;s13;s14;s15s16;s1;s6;s7;s8;s9;s12;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-304.inp" -scrdir="/scratch/" chk=000242965-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242965 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 14 14 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 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000515 0.000105 0.021338 0.007311 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.461955e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 989.7498885241 194 456 194 58 58 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 29 29 29 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 0 208.17389999999995 AuxInfo=1/0/N:17,15,16,9,11,13,14,6,7,12,8,10,3,4,5,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s5;s6;;s7s9;s8s10;s10;s10;s13;s14;s15s16;s1;s6;s7;s8;s9;s12;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287160 0.000000 1.399555 2.340428 0.000000 2.248028 1.405821 1.442194 0.000000 1.412383 1.355556 2.274516 2.198578 0.000000 2.575541 3.678066 1.409772 2.500664 3.668620 0.000000 3.592367 2.554785 2.471140 1.415560 3.589304 2.901627 0.000000 2.503651 2.509811 3.659558 3.619644 1.452011 5.010369 4.974506 0.000000 3.769736 4.208458 2.402131 2.820182 4.599961 1.411740 2.474557 6.029257 0.000000 5.047270 4.467818 6.142013 5.816448 3.869564 7.523172 7.012381 2.544024 8.451020 0.000000 4.158774 3.777196 2.792481 2.421767 4.568921 2.477435 1.409168 6.014333 1.427191 8.231703 0.000000 3.764354 3.002059 4.746118 4.350483 2.477062 6.145274 5.550871 1.371765 7.012964 1.467435 6.764421 0.000000 5.453671 5.428349 6.719117 6.671949 4.539982 8.023490 7.973991 3.089208 9.107328 1.427169 9.085468 2.551167 0.000000 6.247407 5.255996 7.208807 6.658091 4.953808 8.614676 7.700999 3.790400 9.412420 1.426067 9.014076 2.486346 2.444777 0.000000 6.853049 6.785289 8.126467 8.058031 5.942769 9.425659 9.338521 4.493828 10.514919 2.465634 10.476116 3.831128 1.407656 2.817632 0.000000 7.503822 6.652105 8.539378 8.050208 6.268593 9.937162 9.109996 5.006171 10.783600 2.471280 10.417619 3.793275 2.826189 1.410042 2.445353 0.000000 7.770957 7.319300 8.949520 8.674305 6.692075 10.306277 9.854005 5.296315 11.289326 2.857919 11.088417 4.324293 2.451963 2.446515 1.417299 1.414010 0.000000 1.018229 3.258804 2.164824 3.241563 2.169674 2.971291 4.540489 2.801664 4.323152 5.266786 4.948392 4.165336 5.404598 6.580293 6.759057 7.735035 7.818551 0.000000 2.949319 4.538937 2.198979 3.501412 4.257316 1.095048 3.996636 5.451534 2.187358 7.995551 3.471996 6.699626 8.320017 9.185878 9.697319 10.453009 10.688822 2.969861 0.000000 4.428142 2.868139 3.466321 2.181125 4.122505 3.995594 1.093981 5.377855 3.473753 7.117347 2.192415 5.700171 8.219339 7.613130 9.531282 9.017148 9.894958 5.421652 5.090612 0.000000 2.695149 3.443006 4.046864 4.351918 2.175785 5.265393 5.757090 1.098159 6.446612 2.834234 6.649831 2.153648 2.834803 4.234509 4.204672 5.255190 5.249599 2.571736 5.492675 6.284279 0.000000 4.711210 5.303470 3.401289 3.915427 5.647069 2.169240 3.454589 7.058256 1.095567 9.511086 2.182298 8.082842 10.119256 10.496516 11.526213 11.862068 12.338604 5.134029 2.511405 4.365533 7.406034 0.000000 4.056630 2.632152 4.757228 4.037711 2.649069 6.162397 5.048443 2.102119 6.831528 2.191935 6.365793 1.098975 3.503279 2.652857 4.657536 4.061556 4.888378 4.674173 6.868263 5.008618 3.095248 7.924336 0.000000 5.252668 4.703173 3.887606 3.418532 5.603829 3.455937 2.169522 7.037088 2.180076 9.170268 1.095456 7.705192 10.086175 9.868260 11.465687 11.277727 12.017569 6.040848 4.359339 2.525248 7.714578 2.492611 7.216408 0.000000 4.889194 5.313335 6.236275 6.417340 4.221387 7.456088 7.787628 2.815813 8.637789 2.191590 8.780071 2.801150 1.095858 3.444797 2.164088 3.921931 3.437932 4.666013 7.630473 8.174935 2.194449 9.600328 3.880999 9.824421 0.000000 6.341966 4.973856 7.125011 6.370983 4.962596 8.531770 7.260940 4.047649 9.182254 2.179317 8.627594 2.676293 3.438454 1.096838 3.914470 2.175037 3.439456 6.830112 9.213744 7.031170 4.723705 10.277125 2.370834 9.401574 4.353327 0.000000 7.371065 7.581961 8.705996 8.787894 6.617521 9.940496 10.116434 5.171647 11.108015 3.455491 11.185366 4.718909 2.171419 3.913528 1.095895 3.438357 2.179935 7.134034 10.103149 10.388376 4.676115 12.081054 5.628406 12.206421 2.485149 5.010365 0.000000 8.417769 7.363824 9.376986 8.769621 7.126989 10.784404 9.733254 5.945297 11.551189 3.459670 11.082031 4.659961 3.921730 2.174066 3.440631 1.095549 2.179989 8.715600 11.358895 9.531859 6.283683 12.640075 4.732461 11.885186 5.017480 2.501368 4.346827 0.000000 8.836708 8.413629 10.032720 9.769781 7.780462 11.382272 10.945775 6.375431 12.379340 3.953393 12.183660 5.419703 3.443531 3.440909 2.184133 2.182782 1.095479 8.845272 11.740888 10.971241 6.273662 13.425413 5.962625 13.110446 4.338650 4.346309 2.512350 2.516457 0.000000 C15H12N2 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 0 208.17389999999995 AuxInfo=1/0/N:17,15,16,9,11,13,14,6,7,12,8,10,3,4,5,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s5;s6;;s7s9;s8s10;s10;s10;s13;s14;s15s16;s1;s6;s7;s8;s9;s12;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1134336 0.1605034 0.1491749 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= 8001 NPrTT= 41434 LenC2= 6785 LenP2D= 22473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.97D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -687.144612906326 -687.224977696076 -0.080364789750 -687.301906733503 -0.076929037427 -686.860317548459 0.441589185044 -687.334984877364 -0.474667328904 -687.376841301031 -0.041856423667 -687.378042604771 -0.001201303740 -687.378074707357 -0.000032102587 -687.378097956313 -0.000023248956 -687.378084991035 0.000012965278 -687.378084957061 0.000000033974 -687.378085154805 -0.000000197743 -687.378085202445 -0.000000047640 -687.378085213056 -0.000000010611 -687.378085213447 -0.000000000391 -687.378085213529 -0.000000000082 -687.378085213542 -0.000000000013 -687.378085214 17 6.838467869651e+02 -3.576193074134e+03 1.215218313431e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614162. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.76D-15 1.11D-09 XBig12= 1.69D+03 3.68D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.76D-15 1.11D-09 XBig12= 1.76D+02 3.00D+00. 87 vectors produced by pass 2 Test12= 8.76D-15 1.11D-09 XBig12= 1.15D+00 1.35D-01. 87 vectors produced by pass 3 Test12= 8.76D-15 1.11D-09 XBig12= 4.65D-04 2.07D-03. 73 vectors produced by pass 4 Test12= 8.76D-15 1.11D-09 XBig12= 5.39D-08 2.17D-05. 13 vectors produced by pass 5 Test12= 8.76D-15 1.11D-09 XBig12= 4.00D-12 2.26D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.11D-09 XBig12= 1.23D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 436 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 437.193 2.609 168.894 -0.025 0.012 66.819 825.311 18.532 383.839 -0.015 -0.042 98.497 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1447.700S 2018-01-21T14:08:18.000+01:00 -14.05450 -13.98482 -9.97280 -9.94710 -9.92758 -9.92335 -9.91916 -9.91401 -9.91296 -9.91277 -9.91238 -9.91220 -9.91134 -9.91036 -9.90653 -9.90244 -9.90199 -0.93512 -0.80600 -0.78505 -0.76940 -0.73132 -0.68952 -0.68034 -0.67380 -0.65059 -0.59252 -0.57066 -0.55442 -0.54564 -0.53889 -0.50554 -0.48594 -0.47221 -0.45073 -0.43301 -0.41372 -0.40491 -0.39694 -0.39675 -0.38877 -0.38526 -0.37784 -0.36824 -0.33891 -0.33818 -0.32189 -0.31358 -0.31123 -0.31032 -0.30127 -0.28022 -0.26720 -0.23234 -0.22940 -0.21745 -0.20369 -0.18378 -0.09200 -0.04288 -0.03517 -0.01606 -0.00411 0.04652 0.05085 0.08313 0.09740 0.10282 0.10512 0.11650 0.12294 0.12847 0.13022 0.13612 0.13801 0.15134 0.15994 0.16397 0.17477 0.18738 0.19782 0.21001 0.21657 0.22308 0.22846 0.23426 0.24780 0.25979 0.26480 0.27213 0.27438 0.28367 0.28532 0.29238 0.31153 0.31309 0.31693 0.32293 0.32510 0.33301 0.33531 0.34669 0.35224 0.36323 0.36503 0.36881 0.37361 0.37692 0.38471 0.38826 0.39234 0.39679 0.40174 0.40511 0.41311 0.41844 0.42494 0.42918 0.43429 0.44076 0.44404 0.45418 0.47724 0.48086 0.48793 0.49647 0.50609 0.50722 0.54927 0.56644 0.58005 0.59358 0.59636 0.60395 0.61493 0.61982 0.62850 0.64817 0.65449 0.66050 0.67387 0.69034 0.70166 0.71365 0.73770 0.79922 0.81326 0.85524 0.89337 0.89983 0.90640 0.91673 0.92806 0.93788 0.94478 0.97120 0.98248 1.00392 1.02032 1.04158 1.07432 1.10752 1.12236 1.13322 1.14375 1.16260 1.18166 1.19716 1.24488 1.27174 1.28778 1.32896 1.42464 1.45117 1.46478 1.47709 1.55407 22.26910 22.38491 22.45849 22.51777 22.54775 22.54839 22.57435 22.60766 22.63749 22.66129 22.67179 22.69306 22.74866 22.77124 22.77763 31.49259 31.58412 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.477483 -0.071828 0.268276 0.013408 0.222456 -0.365333 -0.346385 -0.364359 -0.215568 0.484723 -0.231230 -0.284831 -0.381427 -0.399885 -0.238283 -0.236046 -0.240970 0.304190 0.232609 0.249248 0.221431 0.223728 0.267046 0.225081 0.220042 0.235802 0.225781 0.228973 0.230834 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 N N C C C C C C C C C C C C C C C -0.173293 -0.071828 0.268276 0.013408 0.222456 -0.132724 -0.097137 -0.142928 0.008160 0.484723 -0.006149 -0.017784 -0.161385 -0.164083 -0.012503 -0.007073 -0.010136 0.00000 3.11737343e-01 -1.28083380e+00 6.63724057e-03 4.37193497e+02 2.60878376e+00 1.68894484e+02 -2.49057855e-02 1.15369991e-02 6.68190996e+01 -4.1339 -2.5493 -0.0008 -0.0008 -0.0002 2.0409 29.5560 42.0881 54.6731 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4834 42.0755 54.6411 99.6974 168.3455 186.5420 239.1740 250.7606 266.2296 348.0105 391.2310 402.3639 438.5676 503.4985 511.8772 519.2805 575.5644 588.3307 594.7056 612.4158 616.2607 687.0135 699.8938 729.5338 752.1471 766.5345 771.3802 825.3936 842.7136 854.2504 859.6789 875.0047 884.2843 920.1297 933.8609 975.3242 975.4163 985.0964 987.7036 987.9202 1000.4655 1008.3347 1026.0093 1083.2423 1112.4879 1159.4667 1167.2753 1173.1836 1190.6433 1217.5327 1221.8241 1254.3065 1273.2646 1303.5962 1316.9387 1332.9318 1356.1598 1387.6624 1412.2818 1432.5464 1441.0120 1475.5637 1483.0176 1517.2267 1580.6165 1589.2121 1609.9914 1630.8848 1646.7612 3104.9762 3116.0789 3122.5723 3125.7527 3130.4084 3139.4251 3142.4819 3149.1928 3158.4420 3166.2609 3172.2787 3597.0654 3.8617 5.6074 5.0913 4.5158 5.5571 3.0680 5.9153 4.4348 2.9420 4.2341 4.6927 2.7705 2.9398 3.1099 6.7944 4.6715 2.7503 1.3077 6.3618 6.6653 6.4252 3.0164 2.1114 5.4036 1.3524 3.4984 1.9848 4.8672 1.2942 1.5024 4.5584 1.7939 6.4978 1.4653 1.3807 1.3592 1.3197 5.2948 1.2433 6.0032 1.2747 2.2453 2.1965 1.6111 1.5685 1.1651 1.6519 1.0896 1.1396 1.7177 2.6815 1.9185 3.0741 1.5865 1.7930 1.3885 2.6566 5.7115 2.7344 3.5852 2.3534 3.6290 2.3614 4.5482 5.6943 6.7419 5.9245 7.4007 5.6437 1.0930 1.0868 1.0854 1.0870 1.0854 1.0914 1.0905 1.0963 1.0958 1.1015 1.0991 1.0811 0.0020 0.0058 0.0090 0.0264 0.0928 0.0629 0.1994 0.1643 0.1229 0.3021 0.4232 0.2643 0.3332 0.4645 1.0489 0.7422 0.5368 0.2667 1.3257 1.4729 1.4377 0.8388 0.6094 1.6944 0.4508 1.2111 0.6958 1.9537 0.5415 0.6460 1.9849 0.8092 2.9937 0.7309 0.7094 0.7618 0.7398 3.0273 0.7146 3.4520 0.7518 1.3451 1.3623 1.1139 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