Gaussian 09 GINC-KIMIK2019 CBGUSER 000248808 EM64L-G09RevD.01 26-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 184.15249999999997 0 1 AuxInfo=1/0/N:15,14,12,10,11,9,8,13,6,5,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s3;s3;s1s4;s5;s4;s5;s6;s6;s7s8;s9s11;s10s12;s8;s9;s10;s11;s12;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11375.inp" -scrdir="/scratch/" chk=000248808.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 000248808 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 2 7 24 25 4 5 6 7 9 8 10 11 12 13 13 16 14 17 15 18 14 19 15 20 21 22 23 1.3669 1.3147 1.0196 1.022 1.4399 1.4379 1.4181 1.486 1.3813 1.4642 1.3817 1.4311 1.43 1.474 1.3436 1.0912 1.4224 1.093 1.4204 1.0885 1.372 1.0885 1.374 1.0889 1.0898 1.0897 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 24 4 4 5 3 3 7 3 3 8 3 3 11 1 1 4 5 5 13 4 4 14 5 5 15 6 6 14 6 6 15 7 7 8 9 9 11 10 10 12 1 2 2 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 7 24 25 25 5 6 6 7 9 9 8 10 10 11 12 12 4 13 13 13 16 16 14 17 17 15 18 18 14 19 19 15 20 20 8 21 21 11 22 22 12 23 23 122.8383 119.0338 109.7867 111.2265 121.4542 119.5171 119.0281 118.6012 119.4374 121.9605 118.2814 120.218 121.4969 119.3708 119.3456 121.2835 116.4759 126.1033 117.4103 121.7696 116.8137 121.4146 120.778 120.5916 118.6304 120.3476 120.885 118.7672 120.1927 118.766 121.0411 120.5135 118.6632 120.8233 122.3312 116.8968 120.7676 120.694 118.453 120.853 120.5399 118.7007 120.7591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 2 2 1 5 5 6 6 4 4 6 6 4 4 5 5 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 3 3 12 12 3 3 11 11 1 1 4 4 5 5 16 16 4 4 17 17 5 5 18 18 6 6 19 19 6 6 20 20 1 1 1 1 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 7 7 24 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 24 25 4 13 25 7 9 7 9 8 10 8 10 11 12 11 12 1 13 1 13 14 17 14 17 13 16 13 16 15 18 15 18 14 19 14 19 15 20 15 20 8 21 8 21 7 21 7 21 11 22 11 22 12 23 12 23 9 22 9 22 10 23 10 23 -32.2313 -162.0061 -174.6719 6.5496 -129.1203 -1.8282 178.5006 178.4663 -1.2048 -1.2818 179.4051 178.425 -0.888 0.7714 -179.3522 -178.9412 0.9352 -174.6058 4.2825 5.0566 -176.0551 0.8134 -179.2742 -178.8463 1.0661 1.8956 -177.5949 -178.8006 1.7089 0.2461 -179.907 -179.0444 0.8025 0.0575 179.8967 -179.8164 0.0228 -0.3546 179.6883 179.5194 -0.4377 174.9198 -5.834 -3.8485 175.3977 0.7476 -178.47 -179.7852 0.9972 0.0226 179.9333 -179.8916 0.0191 0.3546 -179.841 -179.4955 0.3089 -0.466 179.6255 179.6985 -0.21 -0.2987 179.9009 179.6574 -0.143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5706 LenP2D= 19969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.33D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00378 0.01121 0.01452 0.01581 0.01628 0.01697 0.01710 0.01755 0.01834 0.01901 0.01952 0.01978 0.01990 0.02008 0.02081 0.02086 0.02122 0.02144 0.02222 0.02237 0.02279 0.02914 0.13514 0.15962 0.16000 0.16000 0.16000 0.16002 0.16013 0.16048 0.16091 0.16142 0.22045 0.22137 0.22471 0.23345 0.23576 0.24400 0.24887 0.24995 0.26839 0.31270 0.34114 0.34525 0.34674 0.34770 0.34858 0.34899 0.34940 0.34967 0.34987 0.35876 0.36020 0.37787 0.38109 0.39356 0.39768 0.40597 0.41474 0.42660 0.43806 0.44895 0.47452 0.47492 0.49264 0.50533 0.53211 0.62133 0.68445 RFO step: Lambda=-3.49474337D-07. 1 2 0.00086911 0.00000068 0.00004439 0.00004438 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 2.57430 2.54368 1.93492 1.91751 2.72514 2.73136 2.73323 2.80399 2.66826 2.75063 2.66421 2.70261 2.71695 2.76025 2.60112 2.07298 2.68153 2.06662 2.69105 2.07187 2.64865 2.07157 2.64160 2.07199 2.07301 2.07060 2.06999 2.10346 2.18216 2.01427 2.08676 2.11045 2.09322 2.07951 2.08031 2.07498 2.12790 2.06849 2.09322 2.12148 2.08090 2.07794 2.12435 2.03741 2.18693 2.05885 2.12548 2.05911 2.09860 2.11239 2.06607 2.10473 2.10684 2.08381 2.09254 2.09680 2.08006 2.10632 2.10984 2.07170 2.10165 2.12280 2.09593 2.06446 2.10808 2.08167 2.09344 2.09903 2.08784 2.09631 -0.00112 -3.14124 -3.14026 0.00080 -3.14007 -0.00036 3.14104 3.14138 -0.00041 -0.00059 3.14127 3.14086 -0.00046 0.00027 -3.14146 -3.14118 0.00027 -3.14060 0.00148 0.00119 -3.13992 0.00038 -3.14156 -3.14142 -0.00016 0.00038 -3.14115 -3.14148 0.00017 0.00025 -3.14145 -3.14107 0.00042 -0.00010 3.14119 -3.14155 -0.00025 0.00013 -3.14132 3.14158 0.00012 3.14041 -0.00037 -0.00172 3.14069 0.00080 3.14159 -3.14085 -0.00006 -0.00021 3.14141 -3.14145 0.00016 0.00016 3.14142 -3.14132 -0.00007 0.00007 -3.14155 -3.14122 0.00035 -0.00036 3.14158 3.14110 -0.00016 -0.00011 0.00017 -0.00017 -0.00014 -0.00003 -0.00003 0.00006 0.00001 0.00010 -0.00005 0.00009 0.00000 0.00000 0.00000 0.00007 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00006 0.00002 0.00009 0.00002 0.00000 0.00001 0.00001 0.00012 0.00001 -0.00008 0.00008 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00007 0.00012 -0.00005 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00000 -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 -0.00041 0.00020 -0.00022 -0.00013 -0.00006 0.00000 0.00003 -0.00013 0.00006 -0.00009 0.00000 -0.00008 -0.00005 -0.00016 0.00003 -0.00002 -0.00014 0.00000 -0.00010 -0.00003 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00010 0.00028 0.00011 0.00050 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00008 -0.00015 0.00010 0.00006 -0.00001 0.00013 -0.00011 -0.00003 -0.00007 0.00010 -0.00003 -0.00007 0.00010 0.00001 0.00009 -0.00010 0.00003 0.00003 -0.00006 -0.00002 0.00024 -0.00022 0.00003 0.00009 -0.00012 0.00003 0.00006 -0.00009 0.00194 -0.00115 -0.00009 -0.00030 -0.00321 0.00018 0.00019 0.00012 0.00013 0.00001 -0.00002 0.00007 0.00004 -0.00002 0.00000 -0.00008 -0.00006 -0.00048 -0.00029 -0.00050 -0.00031 -0.00015 -0.00014 -0.00013 -0.00012 -0.00008 -0.00003 -0.00005 -0.00001 0.00000 0.00004 -0.00003 0.00001 -0.00008 -0.00004 -0.00010 -0.00006 0.00004 0.00001 0.00006 0.00003 0.00044 0.00030 0.00023 0.00010 -0.00005 0.00008 -0.00009 0.00004 0.00005 0.00003 0.00004 0.00002 -0.00002 -0.00003 -0.00006 -0.00007 0.00006 0.00009 0.00003 0.00005 0.00000 0.00001 0.00003 0.00004 -0.00003 0.00007 -0.00017 -0.00024 0.00000 -0.00005 0.00016 0.00017 0.00020 -0.00003 0.00024 0.00009 0.00008 0.00015 0.00017 0.00007 0.00013 0.00001 0.00010 0.00011 0.00018 0.00010 0.00026 0.00009 0.00006 0.00005 0.00005 0.00027 0.00006 -0.00039 0.00032 -0.00005 0.00000 0.00006 0.00016 -0.00010 -0.00006 0.00005 -0.00007 0.00002 0.00011 0.00004 -0.00015 -0.00011 0.00031 -0.00021 -0.00001 -0.00006 0.00006 0.00015 -0.00006 -0.00009 0.00009 -0.00001 -0.00008 -0.00007 -0.00019 0.00026 -0.00004 -0.00007 0.00011 0.00005 0.00005 -0.00010 -0.00009 -0.00016 0.00024 -0.00007 -0.00008 0.00015 0.00158 0.00162 -0.00101 0.00056 0.00004 0.00032 0.00025 0.00034 0.00026 0.00057 0.00039 0.00055 0.00038 -0.00023 -0.00027 -0.00021 -0.00026 0.00003 -0.00142 0.00010 -0.00135 -0.00019 0.00012 -0.00027 0.00005 -0.00033 -0.00045 -0.00015 -0.00027 -0.00019 -0.00026 -0.00038 -0.00044 0.00012 0.00023 0.00016 0.00027 -0.00005 0.00003 -0.00009 -0.00001 0.00011 -0.00028 0.00170 0.00131 -0.00083 -0.00045 -0.00070 -0.00032 0.00009 0.00013 -0.00024 -0.00019 -0.00012 0.00005 -0.00005 0.00012 -0.00005 -0.00009 -0.00016 -0.00020 0.00024 0.00007 0.00016 -0.00001 -0.00044 0.00028 -0.00039 -0.00037 -0.00006 -0.00005 0.00018 0.00004 0.00026 -0.00012 0.00025 0.00001 0.00003 -0.00001 0.00020 0.00005 -0.00001 0.00002 0.00000 0.00009 0.00020 0.00007 0.00023 0.00006 0.00004 0.00004 0.00003 0.00037 0.00005 -0.00057 0.00052 -0.00006 0.00001 0.00005 0.00016 -0.00010 -0.00006 0.00004 -0.00006 0.00002 0.00008 0.00000 -0.00008 -0.00026 0.00041 -0.00015 -0.00002 0.00007 -0.00005 0.00012 -0.00013 0.00002 0.00006 -0.00008 0.00002 -0.00005 -0.00010 0.00016 -0.00001 -0.00004 0.00005 0.00003 0.00029 -0.00032 -0.00005 -0.00007 0.00012 -0.00004 -0.00002 0.00006 0.00352 0.00047 -0.00110 0.00026 -0.00317 0.00050 0.00045 0.00045 0.00040 0.00057 0.00037 0.00062 0.00042 -0.00025 -0.00027 -0.00030 -0.00032 -0.00045 -0.00171 -0.00040 -0.00166 -0.00034 -0.00002 -0.00040 -0.00007 -0.00040 -0.00048 -0.00020 -0.00028 -0.00019 -0.00022 -0.00040 -0.00043 0.00004 0.00019 0.00006 0.00021 -0.00001 0.00004 -0.00003 0.00002 0.00055 0.00002 0.00193 0.00140 -0.00088 -0.00036 -0.00080 -0.00028 0.00014 0.00016 -0.00019 -0.00017 -0.00014 0.00003 -0.00011 0.00006 0.00002 -0.00001 -0.00013 -0.00015 0.00025 0.00008 0.00019 0.00002 2.57387 2.54396 1.93453 1.91714 2.72508 2.73131 2.73341 2.80403 2.66852 2.75051 2.66446 2.70262 2.71698 2.76024 2.60132 2.07303 2.68152 2.06664 2.69105 2.07195 2.64885 2.07163 2.64183 2.07205 2.07305 2.07063 2.07002 2.10383 2.18220 2.01370 2.08728 2.11039 2.09323 2.07957 2.08046 2.07488 2.12784 2.06853 2.09316 2.12150 2.08098 2.07794 2.12427 2.03715 2.18734 2.05870 2.12546 2.05918 2.09854 2.11251 2.06593 2.10475 2.10689 2.08373 2.09257 2.09675 2.07996 2.10648 2.10983 2.07166 2.10169 2.12283 2.09622 2.06414 2.10802 2.08160 2.09356 2.09899 2.08783 2.09637 0.00240 -3.14077 -3.14136 0.00106 3.13995 0.00014 3.14149 -3.14136 -0.00001 -0.00001 -3.14154 3.14149 -0.00004 0.00003 3.14145 -3.14147 -0.00005 -3.14106 -0.00024 0.00079 -3.14157 0.00003 -3.14157 3.14137 -0.00024 -0.00002 3.14155 3.14151 -0.00011 0.00005 3.14151 -3.14147 -0.00001 -0.00006 3.14138 -3.14148 -0.00004 0.00012 -3.14128 3.14154 0.00014 3.14096 -0.00035 0.00021 -3.14109 -0.00008 3.14123 3.14153 -0.00034 -0.00007 3.14157 3.14154 -0.00001 0.00002 3.14145 -3.14144 -0.00001 0.00009 -3.14155 -3.14135 0.00019 -0.00011 -3.14154 3.14129 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000038 0.004386 0.000869 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.105997e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 2 7 24 25 4 5 6 7 9 8 10 11 12 13 13 16 14 17 15 18 14 19 15 20 21 22 23 1.3623 1.3461 1.0239 1.0147 1.4421 1.4454 1.4464 1.4838 1.412 1.4556 1.4098 1.4302 1.4377 1.4607 1.3765 1.097 1.419 1.0936 1.424 1.0964 1.4016 1.0962 1.3979 1.0964 1.097 1.0957 1.0954 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 1 24 4 4 5 3 3 7 3 3 8 3 3 11 1 1 4 5 5 13 4 4 14 5 5 15 6 6 14 6 6 15 7 7 8 9 9 11 10 10 12 1 2 2 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 7 24 25 25 5 6 6 7 9 9 8 10 10 11 12 12 4 13 13 13 16 16 14 17 17 15 18 18 14 19 19 15 20 20 8 21 21 11 22 22 12 23 23 120.5192 125.0283 115.4091 119.5625 120.9199 119.9327 119.1474 119.1928 118.8878 121.9195 118.5157 119.9325 121.5519 119.2265 119.0572 121.7162 116.735 125.3017 117.9633 121.7809 117.9784 120.2407 121.0312 118.3768 120.592 120.7128 119.3934 119.8938 120.138 119.1788 120.6833 120.8847 118.6998 120.4154 121.6274 120.0879 118.2846 120.7839 119.2708 119.9453 120.2655 119.6247 120.1098 -DE/DX = 0.0001|-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 = -0.0001|-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 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 7 7 2 2 1 5 5 6 6 4 4 6 6 4 4 5 5 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 3 3 12 12 3 3 11 11 1 1 4 4 5 5 16 16 4 4 17 17 5 5 18 18 6 6 19 19 6 6 20 1 1 1 1 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 7 7 24 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 24 25 4 13 25 7 9 7 9 8 10 8 10 11 12 11 12 1 13 1 13 14 17 14 17 13 16 13 16 15 18 15 18 14 19 14 19 15 20 15 20 8 21 8 21 7 21 7 21 11 22 11 22 12 23 12 23 9 22 9 22 10 23 10 -0.064 -179.9799 -179.9239 0.0459 180.0873 -0.0205 179.9683 -180.0123 -0.0234 -0.0336 -180.0182 179.9582 -0.0264 0.0158 180.0075 -179.9761 0.0156 -179.9433 0.0846 0.0681 -179.9039 0.0215 -179.9979 180.01 -0.0093 0.022 180.0252 180.0064 0.0096 0.0142 180.0081 -179.97 0.0239 -0.0059 179.9769 -179.9974 -0.0146 0.0077 -179.9844 179.9992 0.0071 179.9321 -0.0213 -0.0985 -180.0518 0.0457 179.9999 180.0424 -0.0034 -0.0119 179.9895 180.0079 0.0093 0.0094 179.9901 -179.9844 -0.0037 0.0038 -179.9975 -179.9787 0.0199 -0.0204 -180.001 179.9716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.15249999999997 AuxInfo=1/0/N:15,14,12,10,11,9,8,13,6,5,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s3;s3;s1s4;s5;s4;s5;s6;s6;s7s8;s9s11;s10s12;s8;s9;s10;s11;s12;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.366887 0.000000 3.683924 4.867420 0.000000 2.383004 3.676991 1.439943 0.000000 4.213652 5.131487 1.437868 2.510317 0.000000 4.849273 6.122764 1.418115 2.469131 2.461174 0.000000 1.314738 2.354982 2.516000 1.485994 2.902939 3.816590 0.000000 3.691217 4.268098 2.491254 2.883778 1.464197 3.787809 2.469151 0.000000 2.805220 4.160531 2.436495 1.381302 3.759461 2.817785 2.507828 4.264486 0.000000 5.594237 6.490507 2.444693 3.766820 1.381743 2.821850 4.284416 2.483361 4.881137 0.000000 5.051444 6.406595 2.459671 2.829519 3.769783 1.431134 4.315206 4.950500 2.428494 4.252891 0.000000 6.118002 7.325170 2.458373 3.774542 2.816727 1.429997 4.973857 4.280650 4.247687 2.426689 2.493680 0.000000 2.487015 2.927891 2.855864 2.529381 2.453754 4.273486 1.474049 1.343646 3.811942 3.708994 5.150239 5.106820 0.000000 4.225997 5.582500 2.817074 2.437592 4.254544 2.430076 3.814287 5.129974 1.422364 5.076245 1.371952 3.741472 4.964709 0.000000 6.417340 7.474663 2.823116 4.262919 2.431045 2.434750 5.153511 3.784981 5.075741 1.420403 3.746179 1.374000 4.884754 4.864774 0.000000 4.605849 4.970150 3.460267 3.973834 2.185432 4.641530 3.468795 1.091222 5.353937 2.686302 5.900943 4.880326 2.127114 6.181866 4.102104 0.000000 2.498595 3.741844 3.437216 2.153874 4.658806 3.910360 2.742906 4.919242 1.092957 5.866361 3.402784 5.340342 4.196510 2.169667 6.148839 6.001054 0.000000 6.232761 6.967230 3.440302 4.659922 2.153660 3.910066 4.929616 2.723716 5.861286 1.088532 5.341134 3.398775 4.061609 6.144578 2.165785 2.468624 6.800610 0.000000 6.118218 7.477949 3.438189 3.917975 4.633820 2.175379 5.403556 5.912272 3.423285 4.876783 1.088492 2.710786 6.205450 2.146433 4.079003 6.807582 4.307312 5.943673 0.000000 7.016059 8.270916 3.436771 4.639748 3.905630 2.173589 5.937536 5.369467 4.872534 3.420706 2.708724 1.088931 6.169758 4.074339 2.146374 5.953804 5.943408 4.302922 2.469244 0.000000 2.745186 2.638382 3.944824 3.502745 3.449151 5.362435 2.194050 2.119229 4.686130 4.600205 6.209236 6.171677 1.089780 5.930668 5.861715 2.469965 4.890348 4.771578 7.273692 7.242032 0.000000 4.852167 6.164427 3.906405 3.407933 5.343976 3.427059 4.671433 6.186127 2.165040 6.144540 2.145465 4.635398 5.926724 1.089679 5.843593 7.248487 2.465227 7.219053 2.492066 4.787895 6.840762 0.000000 7.485521 8.510533 3.912225 5.352087 3.404670 3.429429 6.209608 4.647122 6.142802 2.165704 4.636521 2.146028 5.835712 5.841034 1.089321 4.774048 7.222193 2.467396 4.788177 2.489072 6.760269 6.772291 0.000000 2.064176 1.019625 5.088869 4.095144 5.081789 6.432063 2.641574 4.003787 4.816686 6.376541 6.902607 7.515718 2.699858 6.223694 7.489353 4.527359 4.553267 6.710088 7.987067 8.517081 2.102303 6.902200 8.475596 0.000000 1.964372 1.022033 5.624948 4.338332 6.014308 6.797864 3.170234 5.220227 4.570079 7.381322 6.922038 8.062282 3.891399 5.961146 8.305078 5.936389 3.945741 7.896021 7.962806 8.962002 3.603529 6.399113 9.355692 1.684867 0.000000 1.0848677 0.5380106 0.3599919 -9.91010 -9.90955 -9.90922 -9.90890 -9.90209 -9.90179 -9.90120 -9.89759 -9.89666 -9.89154 -0.92542 -0.80924 -0.76826 -0.75367 -0.72355 -0.68370 -0.67258 -0.65475 -0.58819 -0.56271 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1.22106 1.23770 1.27015 1.30438 1.31659 1.39396 1.45410 1.46232 1.47541 22.25020 22.49481 22.50201 22.58682 22.61804 22.63025 22.64730 22.69778 22.72272 22.74494 22.77334 22.79550 22.82644 31.39778 31.53459 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 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 -14.03841 -14.02208 -9.93480 -9.91282 -9.91085 -9.91010 -9.90955 -9.90922 -9.90890 -9.90209 -9.90179 -9.90120 -9.89759 -9.89666 -9.89154 -0.92542 -0.80924 -0.76826 -0.75367 -0.72355 -0.68370 -0.67258 -0.65475 -0.58819 -0.56271 -0.55402 -0.54702 -0.50062 -0.48176 -0.46056 -0.45446 -0.44447 -0.42834 -0.40293 -0.38348 -0.37675 -0.37216 -0.36435 -0.35236 -0.34654 -0.34359 -0.32548 -0.30102 -0.29136 -0.28783 -0.28413 -0.23219 -0.22869 -0.22114 -0.21332 -0.16412 -0.09371 -0.03631 -0.02873 -0.01523 0.04941 0.06183 0.07451 0.10498 0.10716 0.11554 0.12020 0.13227 0.13985 0.14495 0.15387 0.16712 0.16817 0.18392 0.19509 0.20247 0.22349 0.22808 0.23663 0.24278 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1.17434 0.81399 0.75269 0.53485 0.94865 0.91778 0.76650 0.20228 0.10031 0.24996 1.17435 0.81398 0.75378 0.53757 0.92987 0.93951 0.75939 0.14007 0.15821 0.24612 1.17432 0.81403 0.74724 0.52682 0.94995 0.90814 0.77991 0.14581 0.05644 0.25785 1.17437 0.81410 0.75363 0.51869 0.92587 0.94598 0.75381 -0.06538 0.16112 0.24603 1.17436 0.81411 0.75283 0.51930 0.93442 0.93463 0.75999 0.11406 -0.00175 0.24406 0.51811 0.24739 0.51285 0.20962 0.51984 0.23416 0.51957 0.23971 0.51922 0.23873 0.52069 0.27055 0.51940 0.25120 0.51942 0.25066 0.50538 0.22410 0.50081 0.18792 -1.0764 -1.4999 -1.1838 2.1931 -65.6758 -75.3909 -92.9885 4.1715 6.2467 0.4795 12.3426 2.6275 -14.9701 4.1715 6.2467 0.4795 -51.6550 0.2989 1.9002 5.3005 -9.5602 -32.0709 -2.2662 1.9052 1.6055 -0.4489 -1922.3544 -1216.3802 -104.8228 42.7181 149.4492 24.4294 -5.9131 -5.1568 -10.8762 -580.0636 -477.4975 -276.5243 0.5057 -1.9407 8.1540 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.15249999999997 AuxInfo=1/0/N:15,14,12,10,11,9,8,13,6,5,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s3;s3;s1s4;s5;s4;s5;s6;s6;s7s8;s9s11;s10s12;s8;s9;s10;s11;s12;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.362263 0.000000 3.722396 4.873069 0.000000 2.410516 3.682743 1.442084 0.000000 4.253322 5.123345 1.445374 2.512122 0.000000 4.911015 6.159848 1.446363 2.500622 2.493490 0.000000 1.346057 2.351599 2.523619 1.483810 2.909030 3.851500 0.000000 3.730815 4.256134 2.493297 2.881566 1.455570 3.815132 2.477252 0.000000 2.835910 4.196243 2.457774 1.411981 3.788260 2.845968 2.531969 4.293338 0.000000 5.662995 6.509485 2.471911 3.794418 1.409841 2.853617 4.318869 2.500792 4.929581 0.000000 5.106368 6.451349 2.481391 2.864234 3.796980 1.430159 4.347956 4.974680 2.452324 4.283694 0.000000 6.184205 7.358786 2.485769 3.806102 2.848638 1.437748 5.009119 4.304126 4.283498 2.447147 2.504880 0.000000 2.493550 2.882001 2.872269 2.523448 2.474612 4.318360 1.460663 1.376453 3.833013 3.760334 5.185972 5.154983 0.000000 4.254817 5.615222 2.840532 2.464345 4.285732 2.454124 3.834153 5.155590 1.419004 5.123721 1.401605 3.778965 4.986847 0.000000 6.492220 7.505091 2.858499 4.300558 2.462990 2.466672 5.193808 3.804966 5.128697 1.424041 3.780174 1.397874 4.937569 4.920764 0.000000 4.636235 4.939696 3.476923 3.978313 2.195497 4.684783 3.473430 1.096974 5.389899 2.717908 5.939437 4.922440 2.149158 6.219489 4.137245 0.000000 2.481496 3.752317 3.443609 2.158113 4.665714 3.939574 2.732486 4.920106 1.093610 5.899345 3.443109 5.377065 4.178073 2.188396 6.194633 6.004957 0.000000 6.285712 6.962369 3.463948 4.678189 2.169564 3.949992 4.949012 2.724568 5.906243 1.096385 5.380079 3.436863 4.096372 6.194308 2.187747 2.480190 6.824918 0.000000 6.178431 7.529975 3.472576 3.960459 4.675433 2.185351 5.444170 5.948206 3.448882 4.919568 1.096225 2.733417 6.252294 2.175846 4.125497 6.860067 4.353448 5.998841 0.000000 7.091712 8.317557 3.473754 4.683499 3.945079 2.187093 5.982791 5.400542 4.917070 3.444618 2.728067 1.096449 6.225704 4.122886 2.169828 6.002983 5.995353 4.346564 2.497127 0.000000 2.792473 2.629288 3.968983 3.525757 3.456243 5.414837 2.223399 2.128142 4.742302 4.627831 6.263665 6.215979 1.096987 5.981224 5.897223 2.448804 4.913543 4.771030 7.337054 7.295698 0.000000 4.892829 6.220387 3.936163 3.447723 5.381417 3.448274 4.706184 6.221602 2.175908 6.194640 2.167556 4.668596 5.959418 1.095712 5.898498 7.294790 2.511342 7.272766 2.507958 4.829093 6.906884 0.000000 7.569488 8.549542 3.953858 5.395930 3.449124 3.459792 6.259190 4.682374 6.198704 2.184017 4.667586 2.165695 5.902640 5.897531 1.095392 4.827619 7.272525 2.511945 4.829072 2.502483 6.806516 6.825433 0.000000 2.122589 1.023913 5.104303 4.120159 5.062780 6.486703 2.653041 3.960508 4.887960 6.381339 6.974767 7.559170 2.622369 6.292887 7.515389 4.444737 4.602584 6.678433 8.069129 8.577102 2.003024 6.998658 8.509147 0.000000 2.017821 1.014701 5.717892 4.428206 6.084542 6.928787 3.235227 5.266273 4.685317 7.481689 7.062657 8.192311 3.894133 6.080880 8.427255 5.951579 4.028186 7.965245 8.112334 9.109216 3.609481 6.539419 9.486360 1.761593 0.000000 1.0708651 0.5301332 0.3545920 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5699 LenP2D= 19900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.38D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -609.843990960686 -609.912731803794 -0.068740843108 -609.866090637702 0.046641166092 -609.759020882839 0.107069754863 -610.032310237108 -0.273289354269 -610.044732880767 -0.012422643659 -610.045584686902 -0.000851806135 -610.045627235939 -0.000042549037 -610.045668057185 -0.000040821246 -610.045669727821 -0.000001670636 -610.045585504157 0.000084223664 -610.045585661545 -0.000000157388 -610.045585639076 0.000000022469 -610.045585805413 -0.000000166337 -610.045585876283 -0.000000070870 -610.045585880055 -0.000000003772 -610.045585880114 -0.000000000059 -610.045585880128 -0.000000000014 -610.045585880 18 6.075556469084e+02 -3.194438882409e+03 1.088866494071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.23490436e-01 -5.90105939e-01 -4.65753963e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006935913 0.021790992 0.006489803 -0.008397806 0.002378835 -0.013570445 -0.010022679 -0.003244330 -0.000178283 -0.004612835 -0.022266480 -0.001635170 -0.023187334 0.001781793 0.000382633 0.010860452 0.010985990 0.000320428 0.019627901 -0.014552932 -0.000110596 0.028707903 -0.009047683 -0.000386962 0.001271085 0.024077646 0.000732013 0.015786287 -0.006500678 -0.000193977 0.017229619 -0.010688726 -0.000761349 0.001290169 0.014214286 0.000315327 -0.029047944 0.021365701 0.001019393 -0.018953690 0.009097392 0.000547881 0.004023045 -0.017192337 -0.000572271 -0.000984504 -0.004146934 0.000009278 -0.002026682 -0.003215882 -0.000299338 -0.001784568 -0.005202832 0.000071969 0.004690436 0.002618294 0.000013370 0.004293587 0.002560184 0.000057705 -0.002688391 -0.005613971 0.000304475 0.000766327 0.004089466 0.000178149 0.004194304 -0.001217419 -0.000070804 -0.000993153 -0.014207327 0.001757271 -0.003105615 0.002136952 0.005579501 0.029047944 0.010150224 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -610.054910468709 -610.054920501092 -0.000010032383 -610.054906350883 0.000014150209 -610.054920802459 -0.000014451576 -610.054921639396 -0.000000836937 -610.054921661848 -0.000000022452 -610.054921663304 -0.000000001456 -610.054921663560 -0.000000000256 -610.054921663561 -0.000000000001 -610.054921663553 0.000000000009 -610.054921664 10 6.069678099018e+02 -3.180913599014e+03 1.082509866438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -14.041629 -14.031833 -9.934956 -9.914149 -9.912358 -9.912323 -9.912061 -9.911861 -9.911611 -9.903875 -9.903305 -9.902753 -9.899593 -9.897852 -9.892558 -0.920882 -0.801259 -0.760507 -0.745767 -0.716853 -0.678100 -0.666952 -0.650681 -0.588422 -0.560461 -0.549344 -0.547000 -0.505101 -0.485094 -0.458001 -0.451788 -0.443523 -0.426142 -0.397614 -0.379655 -0.373880 -0.368430 -0.362043 -0.350801 -0.342392 -0.340742 -0.326542 -0.295383 -0.288560 -0.285447 -0.284663 -0.227636 -0.225167 -0.224449 -0.217855 -0.156647 -0.095511 -0.037061 -0.030771 -0.015659 0.039831 0.059059 0.071381 0.098187 0.108344 0.114983 0.120116 0.132501 0.138156 0.141832 0.154699 0.164019 0.167359 0.182665 0.195690 0.202997 0.225211 0.226525 0.232323 0.241614 0.251091 0.259925 0.264254 0.283359 0.290842 0.294998 0.298694 0.321395 0.327152 0.333906 0.337158 0.340069 0.345088 0.352978 0.363598 0.370164 0.370948 0.378216 0.383724 0.388975 0.393513 0.401062 0.407838 0.408444 0.417691 0.428726 0.437767 0.443963 0.452635 0.462084 0.474236 0.483088 0.483897 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15986 0.83017 0.89604 0.76430 0.85377 1.14639 0.86606 -0.04912 0.27236 0.27712 1.15911 0.83147 0.82608 0.71972 0.92335 0.97609 1.21722 0.17651 0.22276 0.53344 1.17431 0.81366 0.74608 0.53036 0.91819 0.91528 0.77987 -0.05233 -0.01764 0.21952 1.17435 0.81376 0.75274 0.46903 0.90161 0.92781 0.77437 -0.21333 -0.10140 0.21820 1.17433 0.81382 0.75534 0.43200 0.92376 0.91610 0.77414 -0.08856 -0.39910 0.20839 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9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N C C C C C C C C C C C C C H H H H H H H H H H -0.016947 -0.585757 -0.027291 0.282852 0.489792 0.457967 0.035383 -0.469466 -0.421914 -0.478280 -0.465910 -0.451750 -0.366396 -0.229182 -0.244712 0.231425 0.274231 0.240441 0.236806 0.237061 0.191846 0.224611 0.225940 0.299844 0.329408 0.00000 -7.78646604e-01 -6.37922670e-01 -2.52026971e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9791 -1.6214 -0.0641 2.5593 -60.9097 -75.7543 -94.2410 4.8862 0.8036 0.4345 16.0586 1.2141 -17.2727 4.8862 0.8036 0.4345 -83.9976 -2.3063 7.7680 3.3209 -12.1613 -0.2321 -0.3377 1.3653 2.0755 -0.3320 -1770.2960 -1237.8331 -106.0933 50.6303 -2.1357 30.8548 -5.4559 -27.5701 -11.3363 -584.0112 -499.2039 -282.6510 -0.3339 -5.9374 8.0886 0 -610.0549217 5.154E-9 6.105E-5 11.9391731,0.9026232,-12.8417963,3.6327615,0.5974761,0.3230316 C01 [X(C13H10N2)] -0.7786466 -0.6379227 -0.0252027 @ -0.000217604 0.000048062 0.000040239 -0.000130050 -0.000087439 -0.000040688 -0.000035066 -0.000029322 0.000002967 0.000013130 -0.000145879 -0.000012273 -0.000153567 0.000048507 -0.000016407 0.000022338 0.000035573 0.000000309 0.000061317 -0.000105667 0.000067312 0.000106401 -0.000020635 0.000005043 0.000044500 0.000098512 -0.000028331 0.000105079 0.000007967 -0.000005097 0.000045344 -0.000025449 0.000008249 -0.000013409 0.000083382 0.000000183 -0.000021325 0.000082822 -0.000063628 -0.000059633 0.000028772 0.000007161 -0.000006378 -0.000091710 0.000002846 -0.000006686 -0.000011844 0.000012712 -0.000010287 -0.000005060 0.000004378 -0.000004348 -0.000023155 0.000004425 0.000023912 -0.000007841 -0.000007995 0.000010044 0.000015828 -0.000004080 0.000020607 -0.000037271 -0.000001023 -0.000017739 0.000006668 0.000004501 0.000001802 -0.000007119 -0.000002920 0.000059061 0.000161867 0.000022135 0.000162558 -0.000019570 -0.000000018 184.15249999999997 AuxInfo=1/0/N:15,14,12,10,11,9,8,13,6,5,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s3;s3;s1s4;s5;s4;s5;s6;s6;s7s8;s9s11;s10s12;s8;s9;s10;s11;s12;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000248808 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:15,14,12,10,11,9,8,13,6,5,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s3;s3;s1s4;s5;s4;s5;s6;s6;s7s8;s9s11;s10s12;s8;s9;s10;s11;s12;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11893.inp" -scrdir="/scratch/" chk=000248808-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 000248808 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000198 0.000070 0.003453 0.001014 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.000816e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 881.3809707844 170 400 170 51 51 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 25 25 25 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 0 184.15249999999997 AuxInfo=1/0/N:15,14,12,10,11,9,8,13,6,5,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s3;s3;s1s4;s5;s4;s5;s6;s6;s7s8;s9s11;s10s12;s8;s9;s10;s11;s12;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.362263 0.000000 3.722396 4.873069 0.000000 2.410516 3.682743 1.442084 0.000000 4.253323 5.123346 1.445373 2.512123 0.000000 4.911015 6.159849 1.446364 2.500622 2.493490 0.000000 1.346057 2.351599 2.523619 1.483810 2.909030 3.851501 0.000000 3.730815 4.256135 2.493297 2.881565 1.455570 3.815132 2.477252 0.000000 2.835910 4.196243 2.457774 1.411981 3.788260 2.845967 2.531970 4.293338 0.000000 5.662995 6.509486 2.471910 3.794418 1.409840 2.853617 4.318869 2.500793 4.929581 0.000000 5.106369 6.451350 2.481392 2.864235 3.796980 1.430160 4.347956 4.974680 2.452323 4.283694 0.000000 6.184206 7.358786 2.485769 3.806102 2.848638 1.437748 5.009120 4.304127 4.283499 2.447146 2.504881 0.000000 2.493550 2.882001 2.872268 2.523447 2.474612 4.318360 1.460662 1.376452 3.833013 3.760334 5.185972 5.154983 0.000000 4.254818 5.615222 2.840532 2.464345 4.285732 2.454124 3.834154 5.155590 1.419003 5.123721 1.401605 3.778965 4.986847 0.000000 6.492220 7.505091 2.858499 4.300558 2.462989 2.466672 5.193809 3.804966 5.128697 1.424041 3.780175 1.397874 4.937568 4.920764 0.000000 4.636236 4.939696 3.476922 3.978313 2.195497 4.684783 3.473430 1.096974 5.389899 2.717908 5.939438 4.922440 2.149158 6.219489 4.137245 0.000000 2.481496 3.752317 3.443610 2.158114 4.665715 3.939575 2.732486 4.920106 1.093611 5.899345 3.443110 5.377066 4.178074 2.188397 6.194634 6.004957 0.000000 6.285712 6.962370 3.463947 4.678189 2.169564 3.949992 4.949012 2.724569 5.906243 1.096386 5.380080 3.436862 4.096372 6.194308 2.187747 2.480190 6.824919 0.000000 6.178431 7.529975 3.472577 3.960459 4.675432 2.185351 5.444171 5.948206 3.448882 4.919568 1.096225 2.733418 6.252294 2.175846 4.125497 6.860067 4.353448 5.998842 0.000000 7.091713 8.317558 3.473755 4.683499 3.945079 2.187093 5.982792 5.400542 4.917071 3.444618 2.728067 1.096449 6.225704 4.122887 2.169829 6.002983 5.995354 4.346563 2.497128 0.000000 2.792473 2.629287 3.968983 3.525756 3.456243 5.414837 2.223398 2.128143 4.742302 4.627831 6.263665 6.215979 1.096987 5.981223 5.897223 2.448804 4.913543 4.771030 7.337054 7.295698 0.000000 4.892829 6.220387 3.936163 3.447722 5.381417 3.448274 4.706184 6.221602 2.175908 6.194640 2.167555 4.668597 5.959417 1.095711 5.898498 7.294789 2.511341 7.272766 2.507958 4.829093 6.906883 0.000000 7.569489 8.549542 3.953859 5.395931 3.449124 3.459792 6.259191 4.682375 6.198704 2.184017 4.667587 2.165695 5.902640 5.897531 1.095392 4.827619 7.272525 2.511945 4.829072 2.502483 6.806516 6.825432 0.000000 2.122589 1.023913 5.104302 4.120159 5.062780 6.486703 2.653040 3.960508 4.887961 6.381339 6.974767 7.559170 2.622369 6.292887 7.515389 4.444737 4.602585 6.678434 8.069129 8.577102 2.003024 6.998657 8.509147 0.000000 2.017821 1.014701 5.717891 4.428205 6.084542 6.928787 3.235226 5.266273 4.685318 7.481689 7.062658 8.192312 3.894133 6.080880 8.427255 5.951579 4.028186 7.965246 8.112334 9.109217 3.609480 6.539419 9.486360 1.761593 0.000000 C13H10N2 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 0 184.15249999999997 AuxInfo=1/0/N:15,14,12,10,11,9,8,13,6,5,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s3;s3;s1s4;s5;s4;s5;s6;s6;s7s8;s9s11;s10s12;s8;s9;s10;s11;s12;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0708651 0.5301331 0.3545920 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= 6105 NPrTT= 31720 LenC2= 5699 LenP2D= 19900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.38D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -609.836811100078 -609.911473621849 -0.074662521771 -609.863622864066 0.047850757783 -609.699760793673 0.163862070393 -610.042047091735 -0.342286298062 -610.049061797451 -0.007014705715 -610.054702627356 -0.005640829905 -610.054754645108 -0.000052017752 -610.054862211721 -0.000107566613 -610.054874415715 -0.000012203994 -610.054877101311 -0.000002685596 -610.054935872492 -0.000058771181 -610.054935297279 0.000000575213 -610.054936019054 -0.000000721775 -610.054936079400 -0.000000060346 -610.054936113078 -0.000000033678 -610.054936114079 -0.000000001000 -610.054936114163 -0.000000000084 -610.054936114178 -0.000000000015 -610.054936114 19 6.069677915037e+02 -3.180913580519e+03 1.082509882117e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147912. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.78D-15 1.28D-09 XBig12= 2.99D+03 5.07D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.78D-15 1.28D-09 XBig12= 1.02D+03 6.01D+00. 75 vectors produced by pass 2 Test12= 7.78D-15 1.28D-09 XBig12= 5.75D+00 2.84D-01. 75 vectors produced by pass 3 Test12= 7.78D-15 1.28D-09 XBig12= 2.11D-03 5.78D-03. 59 vectors produced by pass 4 Test12= 7.78D-15 1.28D-09 XBig12= 2.05D-07 5.74D-05. 14 vectors produced by pass 5 Test12= 7.78D-15 1.28D-09 XBig12= 2.16D-11 5.72D-07. 2 vectors produced by pass 6 Test12= 7.78D-15 1.28D-09 XBig12= 6.03D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 375 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.219 -2.349 185.556 -0.011 -0.003 58.198 978.789 -34.887 414.528 0.003 0.006 87.669 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1267.400S 2018-01-26T21:47:52.000+01:00 -14.04163 -14.03183 -9.93495 -9.91415 -9.91236 -9.91232 -9.91206 -9.91186 -9.91161 -9.90387 -9.90330 -9.90275 -9.89959 -9.89785 -9.89256 -0.92088 -0.80126 -0.76051 -0.74577 -0.71685 -0.67810 -0.66695 -0.65068 -0.58842 -0.56046 -0.54934 -0.54700 -0.50510 -0.48509 -0.45800 -0.45179 -0.44352 -0.42614 -0.39761 -0.37965 -0.37388 -0.36843 -0.36204 -0.35080 -0.34239 -0.34074 -0.32654 -0.29538 -0.28856 -0.28545 -0.28466 -0.22764 -0.22517 -0.22445 -0.21786 -0.15665 -0.09551 -0.03706 -0.03077 -0.01566 0.03983 0.05906 0.07138 0.09819 0.10834 0.11498 0.12012 0.13250 0.13816 0.14183 0.15470 0.16402 0.16736 0.18267 0.19569 0.20300 0.22521 0.22653 0.23232 0.24162 0.25109 0.25992 0.26426 0.28336 0.29084 0.29500 0.29870 0.32140 0.32715 0.33391 0.33716 0.34007 0.34509 0.35298 0.36360 0.37017 0.37095 0.37822 0.38372 0.38898 0.39352 0.40106 0.40784 0.40845 0.41769 0.42873 0.43777 0.44396 0.45264 0.46209 0.47424 0.48308 0.48390 0.50067 0.51476 0.52957 0.53182 0.57168 0.58760 0.60202 0.62618 0.62665 0.62897 0.63657 0.64773 0.66170 0.67882 0.68700 0.70031 0.74333 0.77231 0.80032 0.82537 0.83865 0.86186 0.91925 0.93122 0.94512 0.96093 0.96990 0.99025 1.00185 1.00778 1.02049 1.02856 1.08602 1.12277 1.13827 1.16254 1.18031 1.19980 1.22994 1.24707 1.26545 1.28356 1.31524 1.39009 1.44675 1.46150 1.47249 22.25163 22.49694 22.50363 22.59035 22.62001 22.62509 22.64393 22.69102 22.71250 22.74050 22.76503 22.77949 22.81158 31.38065 31.52279 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 N N C C C C C C C C C C C C C H H H H H H H H H H -0.016961 -0.585747 -0.027018 0.282712 0.489706 0.457936 0.035406 -0.469508 -0.421908 -0.478304 -0.465896 -0.451777 -0.366382 -0.229193 -0.244690 0.231426 0.274227 0.240443 0.236816 0.237072 0.191832 0.224619 0.225937 0.299845 0.329407 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 N N C C C C C C C C C C C C C -0.016961 0.043505 -0.027018 0.282712 0.489706 0.457936 0.035406 -0.238082 -0.147681 -0.237862 -0.229080 -0.214706 -0.174550 -0.004574 -0.018753 0.00000 -7.53328394e-01 -6.68120569e-01 5.15758024e-04 2.92219157e+02 -2.34946868e+00 1.85556279e+02 -1.09480256e-02 -2.71954806e-03 5.81979656e+01 -11.4218 -0.0009 -0.0007 -0.0004 4.9756 6.1026 61.7661 157.2007 169.8175 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.7614 157.2000 169.8167 204.1684 211.6785 230.3903 328.1514 346.1771 369.3255 414.6998 432.7487 467.1288 475.7622 477.0412 514.8786 520.4955 573.0587 576.2792 648.1177 654.4327 698.7125 717.3133 760.1340 781.9945 788.1603 804.9806 808.4542 871.7209 904.2159 924.1290 931.4814 962.3183 980.6771 994.3717 1037.5371 1078.5019 1104.8913 1124.4375 1155.5567 1174.9273 1187.6877 1202.5942 1217.2262 1233.6703 1256.3035 1343.3557 1384.5198 1396.3661 1407.3188 1424.3161 1439.8254 1458.6832 1501.8789 1523.9131 1579.6923 1589.3598 1594.7566 1629.0422 1647.0784 3109.5769 3121.2285 3124.1356 3130.7592 3136.9946 3146.1340 3156.0313 3168.4525 3455.3184 3672.6587 4.4110 3.8542 3.3895 4.2355 3.8104 2.2480 2.8920 5.9604 1.6082 4.6975 5.0317 1.8523 2.8660 7.0262 3.6385 6.3078 2.1926 5.6980 4.5967 2.7545 3.1254 5.5233 1.2728 5.0852 1.6016 1.7114 4.7806 3.2444 1.4101 5.7748 1.4350 1.3764 1.3858 1.3743 3.4937 2.0762 2.2410 1.8821 3.2683 1.2224 1.2621 1.6408 1.2704 1.7238 1.8106 2.5339 3.2239 4.6196 1.8914 6.0000 3.0965 2.7811 5.4242 5.4308 5.2931 6.6170 7.0059 7.0963 1.0966 1.0844 1.0858 1.0864 1.0916 1.0973 1.0942 1.0991 1.0958 1.0481 1.0976 0.0099 0.0561 0.0576 0.1040 0.1006 0.0703 0.1835 0.4208 0.1292 0.4760 0.5552 0.2381 0.3822 0.9421 0.5683 1.0068 0.4242 1.1149 1.1376 0.6951 0.8990 1.6744 0.4333 1.8322 0.5862 0.6534 1.8409 1.4526 0.6793 2.9057 0.7336 0.7510 0.7852 0.8006 2.2159 1.4229 1.6119 1.4021 2.5713 0.9943 1.0490 1.3981 1.1090 1.5457 1.6837 2.6941 3.6411 5.3071 2.2071 7.1716 3.7821 3.4865 7.2086 7.4308 7.7822 9.8482 10.4979 11.0955 1.7527 6.1778 6.2322 6.2476 6.3042 6.3622 6.3811 6.4502 6.4818 7.3727 8.7225 1.2595 5.4542 23.0754 9.2132 2.3624 10.0294 11.0251 1.3971 258.3944 5.2869 0.2929 20.0536 0.7896 0.8877 0.1538 0.5287 1.0089 2.8530 4.2745 1.4282 15.2414 6.0781 1.0625 14.0029 86.7861 32.0770 2.0840 68.6771 0.2079 31.7056 0.0127 1.2351 2.0185 2.9793 7.2496 1.5650 12.4002 71.3674 93.5178 0.3040 22.7066 19.3688 9.2345 0.7550 2.1962 4.0769 19.3364 3.4529 4.3505 23.1764 22.6555 5.9231 170.6083 113.2120 0.0343 2.2594 7.1060 3.7764 53.1741 1.4275 1.6349 3.1938 10.2196 45.8269 29.3458 44.2221 11.7461 55.5550 87.8230 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.14 0.00 0.00 0.27 0.00 0.00 -0.04 0.00 0.00 -0.10 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 -0.21 0.00 0.00 -0.15 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 -0.21 0.00 0.00 -0.11 0.00 0.00 0.17 0.00 0.00 -0.31 0.00 0.00 -0.21 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 0.25 0.00 0.00 -0.33 0.00 0.00 -0.15 0.00 0.00 0.27 0.00 0.00 0.31 0.00 0.00 0.45 0.00 0.00 0.14 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 0.13 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 0.00 0.20 0.00 0.00 0.17 0.00 0.00 -0.22 0.00 0.00 -0.10 0.00 0.00 -0.17 0.00 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