Gaussian 09 GINC-KIMIK2069 CBGUSER 000296773 EM64L-G09RevD.01 22-Apr-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 196.16319999999996 0 1 AuxInfo=1/0/N:14,15,16,13,12,11,10,8,7,6,9,4,5,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:32N2NC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;;s3;;s3s5;s5;s4s7;s1s5;s3;s4;s10;s11s12;s9;s2;s2;s6;s7;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3547.inp" -scrdir="/scratch/" chk=000296773.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296773 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 3 4 4 5 5 5 6 7 7 8 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 2 9 15 16 4 6 10 8 11 6 7 9 17 8 18 19 14 12 20 13 21 13 22 23 24 25 26 27 28 29 30 31 32 1.401 1.3005 1.5029 1.5011 1.4191 1.4303 1.4316 1.4319 1.431 1.3762 1.4308 1.4932 1.091 1.3709 1.0886 1.089 1.4997 1.3724 1.0891 1.3726 1.0887 1.4259 1.0887 1.0887 1.1017 1.0972 1.0989 1.0997 1.1037 1.0998 1.1005 1.1015 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 2 1 1 15 4 4 6 3 3 8 6 6 7 3 3 5 5 5 8 4 4 7 1 1 5 3 3 12 4 4 13 10 10 13 11 11 12 9 9 9 24 24 25 2 2 2 27 27 28 2 2 2 30 30 31 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 15 16 16 6 10 10 8 11 11 7 9 9 5 17 17 8 18 18 7 19 19 5 14 14 12 20 20 13 21 21 13 22 22 12 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 122.1295 106.959 113.9574 109.829 119.3313 119.1694 121.4993 119.1034 119.2159 121.6806 120.3277 120.9314 118.7393 120.3508 119.0769 120.5701 120.2439 118.8349 120.9195 120.6395 118.5809 120.7794 115.6366 128.9777 115.385 120.4034 118.6112 120.9853 120.3915 118.6834 120.9251 120.4069 120.8944 118.6987 120.4128 120.8995 118.6877 111.0289 111.6763 111.8244 107.8904 106.8354 107.3457 114.5798 109.1439 108.075 107.5216 109.4162 107.9209 114.1666 108.4279 110.0683 108.4444 108.2959 107.2048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 2 2 1 1 1 16 16 16 1 1 1 15 15 15 6 6 10 10 4 4 10 10 4 4 6 6 3 3 11 11 3 3 8 8 7 7 9 9 6 6 9 9 6 6 7 7 5 5 18 18 1 1 1 5 5 5 3 3 20 20 4 4 21 21 10 10 22 22 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 9 9 15 15 15 15 15 15 16 16 16 16 16 16 4 4 4 4 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 15 16 5 14 27 28 29 27 28 29 30 31 32 30 31 32 8 11 8 11 5 17 5 17 12 20 12 20 7 19 7 19 13 21 13 21 3 17 3 17 8 18 8 18 1 14 1 14 4 19 4 19 24 25 26 24 25 26 13 22 13 22 12 23 12 23 11 23 11 23 168.8843 -69.5436 -174.3341 5.3357 67.6015 -53.011 -170.1351 -56.54 -177.1525 65.7234 -57.2905 -178.29 64.7317 62.6784 -58.321 -175.2993 0.155 -179.9558 -179.7918 0.0973 0.3694 -179.0962 -179.685 0.8494 -0.0814 179.8276 179.9729 -0.1181 -0.4144 179.4553 179.6993 -0.4311 -0.0448 -179.998 179.8414 -0.1118 -0.6384 178.8192 178.902 -1.6405 0.379 -179.149 -179.1713 1.3008 55.4679 -124.248 -124.9846 55.2995 0.1541 -179.7126 179.6721 -0.1946 -34.995 85.4669 -154.2174 144.6755 -94.8626 25.4531 0.0114 179.9728 -179.8954 0.0659 -0.0258 -179.9801 179.9264 -0.028 0.043 179.9984 -179.9192 0.0362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 168 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7412 LenP2D= 24489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.61D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00326 0.00355 0.00739 0.01445 0.01704 0.01718 0.01734 0.01742 0.01915 0.01934 0.01950 0.02004 0.02055 0.02071 0.02096 0.02115 0.02154 0.02188 0.02233 0.02276 0.02586 0.06539 0.06862 0.06959 0.07107 0.07324 0.07407 0.07802 0.14292 0.15644 0.15871 0.15948 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16018 0.16032 0.16074 0.16210 0.16231 0.17429 0.18851 0.21735 0.22000 0.22338 0.22580 0.23569 0.23924 0.24402 0.24761 0.24997 0.29684 0.30639 0.32007 0.32640 0.33207 0.33459 0.33544 0.33615 0.33683 0.33688 0.33793 0.34001 0.34038 0.34766 0.34782 0.34922 0.34947 0.34965 0.34967 0.35233 0.35589 0.37130 0.37642 0.38702 0.39060 0.40026 0.41194 0.41431 0.44372 0.47925 0.48557 0.49850 0.50085 0.56431 0.71768 RFO step: Lambda=-3.27848838D-07. 1 2 3 0.00149515 0.00000345 0.00000000 0.00000123 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.69615 2.50867 2.79874 2.81339 2.74208 2.69642 2.71654 2.70717 2.70914 2.66146 2.72270 2.82067 2.06900 2.63547 2.06878 2.07264 2.87213 2.63775 2.07226 2.64002 2.07281 2.70890 2.07055 2.07058 2.08716 2.09338 2.08485 2.10321 2.07849 2.08651 2.10479 2.08523 2.07704 2.08111 1.89741 2.03267 1.94937 2.08442 2.07166 2.12710 2.06407 2.08093 2.13818 2.06326 2.11340 2.10649 2.12494 2.09456 2.06368 2.11614 2.08927 2.07768 2.11342 2.07510 2.09466 2.02409 2.16990 2.08699 2.10874 2.07251 2.10194 2.10678 2.07554 2.10086 2.10022 2.09776 2.08521 2.09804 2.09877 2.08637 1.90414 1.97481 1.92601 1.89167 1.89182 1.87338 1.96227 1.90076 1.90077 1.89472 1.90365 1.90086 1.94479 1.89180 1.94749 1.89693 1.89387 1.88754 2.93330 -1.12993 3.11809 -0.09529 1.22350 -0.87707 -2.94786 -1.04321 3.13941 1.06862 -1.04920 -3.13575 1.07082 1.14486 -0.94169 -3.01830 0.00092 3.13915 -3.13914 -0.00091 0.01184 -3.12826 -3.13133 0.01175 -0.00003 -3.14124 -3.14005 0.00192 -0.00831 3.13128 3.13675 -0.00684 0.00127 -3.14131 3.13936 -0.00322 -0.01677 3.12336 3.13321 -0.00985 0.00920 -3.11733 -3.14075 0.01592 0.11753 -2.95591 -3.01547 0.19428 0.00331 -3.13625 3.12993 -0.00963 -0.37986 1.72731 -2.45657 2.68752 -1.48849 0.61081 0.00063 -3.14099 -3.14135 0.00022 -0.00068 3.14070 -3.14127 0.00011 -0.00028 3.14152 3.14134 -0.00004 0.00024 -0.00006 -0.00002 -0.00008 0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00006 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00003 -0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00005 -0.00006 -0.00001 -0.00006 0.00006 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00007 0.00010 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00004 -0.00005 0.00009 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00002 0.00001 0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00102 -0.00016 -0.00012 -0.00020 0.00012 -0.00008 -0.00014 -0.00006 -0.00011 -0.00006 -0.00001 0.00023 -0.00002 -0.00011 -0.00005 -0.00006 -0.00001 0.00000 -0.00004 0.00000 -0.00004 -0.00018 -0.00004 -0.00004 0.00000 -0.00018 -0.00010 0.00001 0.00003 0.00005 -0.00002 0.00003 -0.00001 -0.00043 -0.00056 -0.00035 -0.00007 -0.00006 -0.00006 0.00011 -0.00001 -0.00005 0.00006 -0.00002 0.00009 -0.00008 0.00005 0.00008 -0.00014 0.00001 0.00003 -0.00005 0.00002 0.00004 -0.00006 -0.00004 0.00011 -0.00010 0.00007 0.00013 -0.00020 0.00006 0.00010 -0.00017 -0.00001 -0.00018 0.00019 -0.00002 -0.00016 0.00018 -0.00036 0.00002 -0.00007 -0.00019 0.00031 0.00031 0.00023 0.00018 0.00003 -0.00010 -0.00025 -0.00009 0.00044 -0.00006 -0.00015 -0.00017 -0.00013 0.00006 -0.00088 -0.00176 0.00134 0.00090 -0.00059 -0.00073 -0.00074 0.00038 0.00024 0.00023 -0.00073 -0.00075 -0.00070 -0.00188 -0.00190 -0.00184 -0.00007 0.00005 -0.00008 0.00004 -0.00017 -0.00015 -0.00016 -0.00014 -0.00006 -0.00004 -0.00007 -0.00005 0.00019 0.00019 0.00006 0.00006 -0.00002 -0.00003 0.00011 0.00011 0.00028 0.00026 0.00001 -0.00001 -0.00016 -0.00020 0.00011 0.00007 0.00209 0.00250 0.00180 0.00221 -0.00007 -0.00007 -0.00004 -0.00003 0.00022 -0.00026 0.00011 -0.00023 -0.00071 -0.00035 0.00004 0.00007 0.00002 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00003 0.00065 -0.00007 0.00003 -0.00008 0.00002 0.00002 0.00005 0.00007 0.00002 -0.00004 -0.00002 -0.00019 0.00007 0.00006 0.00004 0.00005 -0.00007 0.00005 0.00004 0.00006 0.00003 0.00007 0.00002 0.00002 0.00008 0.00005 0.00001 0.00000 0.00000 0.00004 0.00004 0.00005 0.00010 -0.00058 -0.00011 -0.00100 0.00000 0.00002 0.00002 -0.00004 -0.00002 -0.00001 0.00003 0.00011 -0.00009 -0.00002 -0.00005 0.00003 0.00001 -0.00008 0.00003 0.00005 0.00002 -0.00003 0.00000 -0.00007 -0.00007 0.00021 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00001 -0.00004 0.00003 -0.00011 -0.00027 0.00041 -0.00004 0.00000 0.00001 -0.00006 -0.00003 -0.00004 0.00008 0.00011 -0.00006 0.00003 0.00017 -0.00003 0.00000 -0.00002 -0.00014 -0.00179 -0.00269 -0.00027 0.00075 -0.00156 -0.00161 -0.00149 -0.00015 -0.00020 -0.00008 0.00090 0.00077 0.00087 -0.00010 -0.00022 -0.00013 0.00021 -0.00001 0.00010 -0.00011 0.00011 -0.00002 0.00022 0.00009 0.00013 -0.00001 0.00002 -0.00012 -0.00028 -0.00021 -0.00006 0.00001 0.00006 0.00010 -0.00016 -0.00012 -0.00035 -0.00022 0.00016 0.00030 0.00027 0.00051 -0.00024 0.00000 0.00008 -0.00088 0.00061 -0.00035 0.00005 -0.00003 -0.00019 -0.00027 0.00005 -0.00025 -0.00013 0.00109 0.00079 0.00091 -0.00009 -0.00014 0.00006 0.00001 -0.00002 0.00004 -0.00006 0.00000 0.00003 -0.00002 0.00008 0.00003 0.00166 -0.00022 -0.00009 -0.00028 0.00014 -0.00006 -0.00009 0.00001 -0.00009 -0.00010 -0.00003 0.00004 0.00004 -0.00005 -0.00001 -0.00001 -0.00007 0.00005 0.00000 0.00006 -0.00001 -0.00012 -0.00002 -0.00002 0.00008 -0.00013 -0.00009 0.00001 0.00003 0.00009 0.00001 0.00008 0.00010 -0.00101 -0.00066 -0.00135 -0.00008 -0.00004 -0.00004 0.00008 -0.00003 -0.00005 0.00009 0.00009 0.00000 -0.00009 0.00001 0.00012 -0.00013 -0.00007 0.00007 0.00000 0.00004 0.00001 -0.00006 -0.00011 0.00004 0.00010 0.00006 0.00012 -0.00019 0.00007 0.00009 -0.00016 -0.00003 -0.00021 0.00024 -0.00002 -0.00020 0.00021 -0.00047 -0.00025 0.00034 -0.00023 0.00031 0.00032 0.00017 0.00016 -0.00001 -0.00002 -0.00014 -0.00016 0.00047 0.00010 -0.00019 -0.00017 -0.00015 -0.00008 -0.00268 -0.00445 0.00107 0.00165 -0.00215 -0.00234 -0.00223 0.00023 0.00004 0.00015 0.00017 0.00002 0.00017 -0.00198 -0.00212 -0.00197 0.00013 0.00005 0.00001 -0.00007 -0.00005 -0.00017 0.00007 -0.00005 0.00008 -0.00005 -0.00004 -0.00017 -0.00010 -0.00002 -0.00001 0.00007 0.00004 0.00007 -0.00005 -0.00002 -0.00007 0.00005 0.00017 0.00029 0.00011 0.00031 -0.00013 0.00007 0.00217 0.00162 0.00241 0.00186 -0.00003 -0.00010 -0.00023 -0.00030 0.00027 -0.00051 -0.00002 0.00086 0.00008 0.00057 -0.00005 -0.00007 0.00008 0.00005 -0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00003 0.00004 0.00000 2.69781 2.50845 2.79864 2.81311 2.74222 2.69635 2.71645 2.70718 2.70904 2.66136 2.72267 2.82071 2.06904 2.63543 2.06877 2.07263 2.87205 2.63780 2.07226 2.64008 2.07280 2.70879 2.07053 2.07056 2.08724 2.09325 2.08476 2.10322 2.07852 2.08660 2.10480 2.08531 2.07714 2.08010 1.89674 2.03131 1.94929 2.08438 2.07163 2.12718 2.06403 2.08087 2.13827 2.06336 2.11340 2.10640 2.12495 2.09468 2.06355 2.11606 2.08934 2.07768 2.11346 2.07512 2.09460 2.02398 2.16994 2.08709 2.10880 2.07263 2.10175 2.10685 2.07563 2.10070 2.10019 2.09755 2.08544 2.09803 2.09858 2.08658 1.90367 1.97456 1.92636 1.89144 1.89213 1.87370 1.96244 1.90091 1.90075 1.89469 1.90351 1.90071 1.94526 1.89190 1.94730 1.89676 1.89372 1.88745 2.93063 -1.13438 3.11916 -0.09364 1.22135 -0.87941 -2.95010 -1.04298 3.13945 1.06876 -1.04904 -3.13573 1.07099 1.14288 -0.94381 -3.02027 0.00105 3.13920 -3.13913 -0.00098 0.01179 -3.12843 -3.13126 0.01171 0.00005 -3.14129 -3.14010 0.00175 -0.00841 3.13125 3.13675 -0.00678 0.00131 -3.14124 3.13931 -0.00324 -0.01684 3.12340 3.13338 -0.00956 0.00931 -3.11702 -3.14087 0.01599 0.11969 -2.95429 -3.01306 0.19614 0.00328 -3.13635 3.12971 -0.00993 -0.37959 1.72680 -2.45659 2.68838 -1.48841 0.61138 0.00058 -3.14106 -3.14127 0.00027 -0.00069 3.14073 -3.14132 0.00011 -0.00027 3.14149 3.14138 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000030 0.007200 0.001494 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.123420e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 3 4 4 5 5 5 6 7 7 8 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 2 9 15 16 4 6 10 8 11 6 7 9 17 8 18 19 14 12 20 13 21 13 22 23 24 25 26 27 28 29 30 31 32 1.4267 1.3275 1.481 1.4888 1.451 1.4269 1.4375 1.4326 1.4336 1.4084 1.4408 1.4926 1.0949 1.3946 1.0948 1.0968 1.5199 1.3958 1.0966 1.397 1.0969 1.4335 1.0957 1.0957 1.1045 1.1078 1.1033 1.113 1.0999 1.1041 1.1138 1.1035 1.0991 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 2 1 1 15 4 4 6 3 3 8 6 6 7 3 3 5 5 5 8 4 4 7 1 1 5 3 3 12 4 4 13 10 10 13 11 11 12 9 9 9 24 24 25 2 2 2 27 27 28 2 2 2 30 30 31 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 15 16 16 6 10 10 8 11 11 7 9 9 5 17 17 8 18 18 7 19 19 5 14 14 12 20 20 13 21 21 13 22 22 12 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 119.2387 108.7134 116.4632 111.6904 119.4284 118.6975 121.874 118.2623 119.2284 122.509 118.2164 121.0889 120.693 121.7503 120.0095 118.2401 121.2457 119.7065 119.0422 121.0901 118.8947 120.0151 115.9721 124.3262 119.5756 120.8216 118.7462 120.4322 120.7097 118.9197 120.3705 120.3336 120.1928 119.4736 120.2091 120.2509 119.54 109.0992 113.1481 110.3525 108.3845 108.3933 107.3366 112.43 108.9054 108.9058 108.5593 109.0712 108.9114 111.4281 108.3921 111.5828 108.686 108.5109 108.1479 -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 = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 9 9 2 2 1 1 1 16 16 16 1 1 1 15 15 15 6 6 10 10 4 4 10 10 4 4 6 6 3 3 11 11 3 3 8 8 7 7 9 9 6 6 9 9 6 6 7 7 5 5 18 18 1 1 1 5 5 5 3 3 20 20 4 4 21 21 10 10 22 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 9 9 15 15 15 15 15 15 16 16 16 16 16 16 4 4 4 4 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 15 16 5 14 27 28 29 27 28 29 30 31 32 30 31 32 8 11 8 11 5 17 5 17 12 20 12 20 7 19 7 19 13 21 13 21 3 17 3 17 8 18 8 18 1 14 1 14 4 19 4 19 24 25 26 24 25 26 13 22 13 22 12 23 12 23 11 23 11 168.0658 -64.7404 178.6531 -5.46 70.1014 -50.2526 -168.9 -59.7713 179.8747 61.2272 -60.1148 -179.6655 61.3535 65.5957 -53.955 -172.9359 0.0525 179.8602 -179.8597 -0.0521 0.6786 -179.2359 -179.412 0.6734 -0.0018 -179.98 -179.9118 0.1099 -0.4762 179.4088 179.7228 -0.3921 0.0729 -179.9838 179.872 -0.1846 -0.9608 178.9552 179.5196 -0.5644 0.527 -178.6096 -179.9515 0.9119 6.7337 -169.3609 -172.774 11.1314 0.1896 -179.6941 179.3319 -0.5519 -21.7647 98.9676 -140.751 153.9834 -85.2844 34.997 0.0363 -179.9654 -179.9858 0.0125 -0.0391 179.9489 -179.9816 0.0063 -0.0161 179.9958 179.9856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.16319999999996 AuxInfo=1/0/N:14,15,16,13,12,11,10,8,7,6,9,4,5,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:32N2NC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;;s3;;s3s5;s5;s4s7;s1s5;s3;s4;s10;s11s12;s9;s2;s2;s6;s7;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.401012 0.000000 4.337546 5.687737 0.000000 5.033408 6.421327 1.419098 0.000000 2.366691 3.693717 2.434944 2.821314 0.000000 2.972270 4.288993 1.430339 2.459336 1.376173 0.000000 3.487705 4.752570 2.821440 2.435247 1.430836 2.435097 0.000000 4.662075 5.997850 2.457818 1.431902 2.429513 2.816227 1.370875 0.000000 1.300512 2.364785 3.813344 4.314012 1.493165 2.497164 2.516223 3.778726 0.000000 5.335744 6.607588 1.431589 2.458379 3.749339 2.497012 4.252834 3.764362 4.994037 0.000000 6.434414 7.827887 2.458463 1.431008 4.252134 3.764595 3.748767 2.500079 5.744930 2.815323 0.000000 6.622024 7.928659 2.433403 2.818333 4.868334 3.745968 5.073613 4.250026 6.219289 1.372375 2.428690 0.000000 7.099411 8.472695 2.818583 2.432901 5.073289 4.248779 4.868137 3.748510 6.539401 2.428468 1.372551 1.425890 0.000000 2.528641 2.991025 4.815007 5.118502 2.529539 3.621410 3.074031 4.366377 1.499689 6.032763 6.508426 7.196085 7.402979 0.000000 2.334522 1.502928 6.248851 7.131676 4.647575 4.928426 5.786634 6.904843 3.576715 6.947732 8.467795 8.264420 8.953807 4.447517 0.000000 2.433963 1.501128 6.680613 7.173552 4.437800 5.337850 5.153880 6.479425 3.056256 7.755939 8.584528 9.021444 9.393900 3.235940 2.458206 0.000000 2.843703 3.980123 2.180102 3.442587 2.147388 1.090983 3.430545 3.907118 2.720241 2.721718 4.635431 4.087789 4.882707 3.889944 4.410095 5.246026 0.000000 3.694047 4.774261 3.909707 3.430208 2.175923 3.407622 1.088564 2.144258 2.697456 5.341205 4.640944 6.140937 5.845587 2.876676 5.937154 4.853848 4.313306 0.000000 5.569855 6.862708 3.436483 2.174463 3.425297 3.905177 2.143172 1.089014 4.658259 4.629655 2.717049 4.877379 4.083146 5.071041 7.811723 7.179810 4.996022 2.487503 0.000000 5.253765 6.399621 2.174592 3.437147 4.083167 2.713280 4.880344 4.629381 5.095417 1.089109 3.904391 2.146750 3.424663 6.181688 6.581570 7.680937 2.481643 5.948305 5.573726 0.000000 7.109838 8.497836 3.437201 2.174492 4.880035 4.630632 4.083152 2.718338 6.346290 3.903946 1.088654 3.424034 2.145901 6.985953 9.213760 9.112082 5.579690 4.795353 2.480058 4.992986 0.000000 7.452032 8.707857 3.428990 3.906706 5.846564 4.638828 6.141567 5.338515 7.135208 2.145449 3.400276 1.088687 2.170089 8.133649 8.926940 9.876934 4.800773 7.215160 5.945139 2.492062 4.306294 0.000000 8.178481 9.554772 3.906938 3.428494 6.141194 5.337230 5.846272 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3.480601 2.154420 1.094866 3.433765 3.925224 2.715391 2.747161 4.674721 4.136566 4.933368 4.214385 4.104387 4.789197 0.000000 4.068734 5.057999 3.935737 3.446150 2.199466 3.438303 1.094752 2.150777 2.765337 5.372972 4.661285 6.186968 5.889883 2.610319 6.365029 5.341751 4.338484 0.000000 5.832922 7.078391 3.468500 2.184875 3.463879 3.927285 2.162935 1.096796 4.711208 4.665129 2.744320 4.925895 4.134447 5.002633 8.189621 7.507956 5.021923 2.474761 0.000000 4.950630 6.230084 2.187529 3.475126 4.134129 2.729884 4.913139 4.658975 5.131649 1.096595 3.937961 2.168297 3.452736 6.575193 6.292012 7.220953 2.515843 5.993032 5.617827 0.000000 7.260624 8.651348 3.478443 2.186156 4.954402 4.667398 4.133669 2.745186 6.425108 3.938251 1.096884 3.452436 2.168963 7.114451 9.488683 9.260343 5.628941 4.824004 2.519194 5.034842 0.000000 7.269483 8.618644 3.458307 3.946047 5.916724 4.665487 6.191690 5.378163 7.191679 2.164997 3.439364 1.095688 2.191123 8.504496 8.781252 9.537858 4.844398 7.265767 6.004136 2.502320 4.349160 0.000000 8.181712 9.606449 3.951962 3.455001 6.224332 5.378721 5.901825 4.675840 7.694018 3.439802 2.166708 2.191859 1.095703 8.719610 10.114649 10.381087 6.011122 6.818838 4.845286 4.349447 2.503616 2.512808 0.000000 2.661212 2.493373 5.894193 6.240539 3.473240 4.618703 4.033222 5.412447 2.151369 7.103238 7.653465 8.334005 8.577495 1.104478 3.875251 2.769644 4.732878 3.677769 6.054513 7.183326 8.124030 9.255443 9.637063 0.000000 3.146249 3.389011 5.551505 5.628900 3.122898 4.448202 3.258151 4.609447 2.204737 6.880491 6.994887 7.998001 8.049161 1.107769 4.866268 3.143661 4.831676 2.674311 5.105676 7.141981 7.337088 8.990017 9.069251 1.794100 0.000000 3.326002 3.839850 5.065573 5.046044 2.743415 4.077710 2.708787 4.005208 2.166455 6.417569 6.380197 7.473965 7.459091 1.103256 5.210481 4.221674 4.587249 2.154200 4.484012 6.756692 6.694466 8.483252 8.459840 1.790538 1.781206 0.000000 2.742978 2.165643 6.230447 7.384015 4.997021 4.934325 6.365387 7.403492 4.038411 6.670335 8.669959 8.046625 8.957681 4.936808 1.112971 2.751483 4.090963 6.747883 8.418952 6.078043 9.555516 8.558226 10.019632 4.658076 5.338149 5.883845 0.000000 2.525541 2.111584 5.909124 7.060754 4.675008 4.607823 6.054622 7.085699 3.739453 6.367520 8.349979 7.747959 8.646802 4.600709 1.099889 3.402384 3.774764 6.460650 8.107549 5.794306 9.234915 8.276190 9.711900 4.194712 5.332131 5.326261 1.796584 0.000000 3.310819 2.114769 7.302441 8.343520 5.689735 5.918438 6.968316 8.159561 4.438936 7.894552 9.701319 9.289708 10.117216 4.878653 1.104136 2.705768 5.193445 7.150271 9.114468 7.371172 10.520459 9.864315 11.200342 4.219277 5.372484 5.768393 1.805788 1.793342 0.000000 2.791968 2.160705 6.422452 7.183776 4.593813 5.112786 5.600388 6.791418 3.446982 7.261383 8.538432 8.572351 9.147885 3.810452 2.785381 1.113808 4.743425 5.644786 7.621799 7.015745 9.218843 9.296771 10.212703 3.693592 3.664019 4.910131 2.616238 3.773453 3.170510 0.000000 3.393657 2.114416 7.529243 8.269313 5.451541 6.126879 6.431136 7.750655 4.031762 8.425456 9.682543 9.782162 10.353645 3.933211 2.641856 1.103455 5.734897 6.309342 8.546171 8.153253 10.335672 10.524126 11.441984 3.317050 3.947042 4.970231 3.011223 3.652784 2.416321 1.801584 0.000000 2.796345 2.151370 6.497003 6.996251 4.218949 5.167073 4.950040 6.291656 2.861240 7.589758 8.406766 8.870402 9.235759 2.492511 3.418476 1.099123 5.078958 4.691262 6.986680 7.538955 8.944723 9.727628 10.306002 2.231247 2.234435 3.558919 3.790367 4.242852 3.676643 1.796101 1.783594 0.000000 1.2650079 0.2509469 0.2141991 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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7392 LenP2D= 24382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.35D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -651.404434846585 -651.503517179726 -0.099082333140 -651.644830530789 -0.141313351063 -651.640987130500 0.003843400289 -651.653039511322 -0.012052380822 -651.654386673123 -0.001347161800 -651.654430601209 -0.000043928086 -651.654440890783 -0.000010289574 -651.654582845201 -0.000141954418 -651.654582520077 0.000000325124 -651.654583036216 -0.000000516139 -651.654583063124 -0.000000026907 -651.654583078045 -0.000000014922 -651.654583079462 -0.000000001416 -651.654583079551 -0.000000000090 -651.654583079544 0.000000000007 -651.654583080 16 6.488787007744e+02 -3.519258026913e+03 1.216229951481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.53301889e-01 -4.32914075e-01 1.29483126e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017416961 0.017179066 -0.003819698 0.021996084 0.008277354 0.015554260 0.008278634 0.012661219 -0.009406665 -0.007657083 -0.012677178 0.009339836 0.015895253 -0.006483835 0.006275773 -0.012134199 0.010875288 -0.003290454 0.011280215 -0.001616650 -0.004689424 -0.015914911 -0.000277112 0.002459575 -0.012096246 -0.008551129 0.003591336 0.015501536 -0.000278061 -0.002088288 0.009897153 -0.011081404 0.005956991 -0.016194386 0.002715543 0.000507701 -0.012363860 0.010166482 -0.004996008 0.008048848 -0.005247143 -0.008699581 -0.000059925 -0.002496340 -0.013947706 0.004292462 -0.004799533 -0.014509721 0.002633366 0.001461663 -0.001194225 0.002338624 -0.003821851 0.002175598 -0.002125682 -0.003654401 0.003119632 0.001876778 0.003749995 -0.002729767 -0.002474014 -0.003881228 0.002906394 -0.002101387 0.003838166 -0.002202445 -0.004753817 -0.000762668 0.001163699 0.004429906 0.002011275 0.000221123 0.003339052 -0.005650758 0.003914214 -0.003740425 -0.000008661 0.000656413 -0.001148962 -0.002665492 0.007847329 0.000092691 -0.003186540 0.000098751 0.003564901 0.000378072 -0.000163353 -0.004265566 0.004015965 0.006459007 0.001188388 0.001104272 -0.000371045 -0.000206466 -0.001294379 -0.000139250 0.021996084 0.007496061 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -651.667427558311 -651.667446669836 -0.000019111525 -651.667442882427 0.000003787409 -651.667447088119 -0.000004205692 -651.667447220105 -0.000000131985 -651.667447231879 -0.000000011775 -651.667447232849 -0.000000000969 -651.667447232893 -0.000000000045 -651.667447232931 -0.000000000038 -651.667447233 9 6.482772658356e+02 -3.505526642860e+03 1.209720069949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.030423 -14.009946 -9.938046 -9.922380 -9.911862 -9.911523 -9.910792 -9.910151 -9.902923 -9.902504 -9.902360 -9.901930 -9.901760 -9.900749 -9.894952 -9.894090 -0.902801 -0.792347 -0.774158 -0.736409 -0.694812 -0.678343 -0.655936 -0.646417 -0.640961 -0.587754 -0.561489 -0.543618 -0.530848 -0.489955 -0.456488 -0.448947 -0.445755 -0.418012 -0.412108 -0.404709 -0.390215 -0.389138 -0.380817 -0.370770 -0.365028 -0.355066 -0.352518 -0.349769 -0.342961 -0.335030 -0.327087 -0.314856 -0.299226 -0.293233 -0.283508 -0.274081 -0.250628 -0.234192 -0.212983 -0.190209 -0.156494 -0.075987 -0.051029 -0.013855 0.003549 0.066797 0.074618 0.091986 0.104208 0.107778 0.110724 0.111548 0.124207 0.130469 0.136125 0.137274 0.139856 0.141690 0.148746 0.162165 0.163623 0.167047 0.179045 0.187571 0.193805 0.196163 0.211659 0.215489 0.227150 0.230729 0.240403 0.242557 0.252197 0.256462 0.268750 0.274138 0.277503 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15992 0.83009 0.89467 0.80913 0.86800 1.11331 0.87439 0.00620 0.22777 0.29178 1.15946 0.83086 0.84348 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0.23908 0.18660 0.22205 1.17431 0.81429 0.73950 0.67050 0.93813 0.79441 0.94116 0.21346 0.09124 0.21824 1.17428 0.81434 0.73515 0.69937 0.90136 0.94444 0.83310 0.18379 0.20861 0.13809 0.51091 0.20535 0.51846 0.25173 0.51612 0.25141 0.51597 0.24281 0.51615 0.24698 0.51626 0.25780 0.51625 0.25795 0.50556 0.22945 0.50615 0.26320 0.50933 0.25140 0.50943 0.28314 0.51204 0.23981 0.51253 0.27606 0.50818 0.27316 0.51164 0.26265 0.51684 0.22564 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.075260 -0.107663 0.376202 0.392817 0.345627 -0.577091 -0.383389 -0.445974 0.065042 -0.422235 -0.412724 -0.244714 -0.243893 -0.818590 -0.595229 -0.632546 0.283735 0.229805 0.232470 0.241218 0.236874 0.225940 0.225803 0.264985 0.230653 0.239268 0.207425 0.248154 0.211408 0.218658 0.225702 0.257518 0.00000 7.04542072e-01 -2.60600241e-01 3.31246850e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7908 -0.6624 0.8419 2.0867 -75.9736 -84.7876 -100.4935 0.4484 2.9039 -2.7055 11.1113 2.2973 -13.4086 0.4484 2.9039 -2.7055 -12.5081 -5.1785 13.0566 -16.6665 11.7985 22.3753 0.6564 -0.3439 2.2370 1.1880 -4832.1651 -1076.5177 -214.0834 53.7487 59.6369 -14.3014 39.7410 20.8760 64.1233 -1007.0669 -1008.3869 -232.6896 -14.5802 0.6191 7.1924 0 -651.6674472 8.17E-9 5.875E-5 8.2609938,1.7079647,-9.9689585,0.3333385,2.1589452,-2.0114655 C01 [X(C14H16N2)] 0.7045421 -0.2606002 0.3312469 @ -0.000269052 -0.000023852 0.000141516 0.000368523 -0.000038809 -0.000057523 0.000050903 0.000000585 0.000000312 -0.000057881 -0.000020016 -0.000000677 0.000021284 0.000065259 -0.000025014 -0.000040415 -0.000023488 0.000009395 0.000005546 -0.000013473 0.000003677 0.000036876 0.000008893 0.000008052 0.000029107 -0.000038797 -0.000033174 0.000000479 -0.000003423 -0.000002941 0.000025819 -0.000003487 0.000002724 -0.000020122 -0.000002662 0.000003392 -0.000011871 0.000024764 -0.000002105 -0.000136680 -0.000012701 0.000005004 -0.000060346 -0.000010178 0.000023888 -0.000150752 0.000100970 -0.000068810 0.000020657 0.000009493 -0.000002546 -0.000012252 -0.000006403 0.000016292 0.000000943 -0.000008146 -0.000005743 -0.000005429 0.000009264 0.000002451 -0.000007955 0.000001022 0.000001596 0.000016487 0.000009336 -0.000000829 -0.000000138 -0.000019471 0.000005214 0.000043589 0.000026281 -0.000021383 0.000015369 0.000048391 -0.000011561 0.000056334 -0.000007025 0.000004892 0.000003657 -0.000002952 -0.000008504 0.000002480 -0.000000878 -0.000012806 0.000016406 0.000000333 -0.000012485 0.000019503 -0.000018120 0.000006609 0.000021553 -0.000004437 0.000015616 0.000017378 -0.000046272 0.000015469 196.16319999999996 AuxInfo=1/0/N:14,15,16,13,12,11,10,8,7,6,9,4,5,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:32N2NC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;;s3;;s3s5;s5;s4s7;s1s5;s3;s4;s10;s11s12;s9;s2;s2;s6;s7;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000296773 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.16319999999996 0 1 AuxInfo=1/0/N:14,15,16,13,12,11,10,8,7,6,9,4,5,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:32N2NC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;;s3;;s3s5;s5;s4s7;s1s5;s3;s4;s10;s11s12;s9;s2;s2;s6;s7;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4263.inp" -scrdir="/scratch/" chk=000296773-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000296773 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000375 0.000073 0.025463 0.009172 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.032913e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 995.8618823229 192 448 192 57 57 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.16319999999996 AuxInfo=1/0/N:14,15,16,13,12,11,10,8,7,6,9,4,5,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:32N2NC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;;s3;;s3s5;s5;s4s7;s1s5;s3;s4;s10;s11s12;s9;s2;s2;s6;s7;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.426742 0.000000 4.230827 5.655404 0.000000 5.105153 6.512504 1.451047 0.000000 2.392874 3.723317 2.476794 2.881749 0.000000 2.804818 4.229511 1.426882 2.485181 1.408384 0.000000 3.712965 4.920278 2.841077 2.461838 1.440789 2.445042 0.000000 4.861327 6.166825 2.475156 1.432573 2.470917 2.830527 1.394632 0.000000 1.327533 2.376600 3.846130 4.374316 1.492633 2.526365 2.549371 3.833015 0.000000 5.134254 6.509709 1.437532 2.485014 3.796882 2.503750 4.278379 3.783486 5.029724 0.000000 6.501866 7.918606 2.488437 1.433614 4.315023 3.788677 3.784292 2.512971 5.807647 2.841369 0.000000 6.493809 7.884345 2.463952 2.850448 4.940733 3.775718 5.120811 4.282481 6.281676 1.395839 2.453957 0.000000 7.086167 8.511008 2.856346 2.460203 5.152078 4.283049 4.921934 3.783268 6.612767 2.454451 1.397041 1.433490 0.000000 2.519499 2.883959 5.073994 5.283850 2.603340 3.893166 2.989705 4.380404 1.519864 6.368406 6.687033 7.535483 7.674733 0.000000 2.363241 1.481027 6.228181 7.305465 4.733861 4.857642 6.071818 7.200545 3.604631 6.803614 8.645914 8.199018 9.033347 4.322350 0.000000 2.478945 1.488783 6.492082 7.203385 4.417332 5.108606 5.402687 6.697772 3.049683 7.428493 8.610668 8.766002 9.296748 3.133916 2.457591 0.000000 2.444097 3.775995 2.190301 3.480601 2.154420 1.094866 3.433765 3.925224 2.715391 2.747161 4.674721 4.136566 4.933368 4.214385 4.104387 4.789197 0.000000 4.068734 5.057999 3.935738 3.446151 2.199467 3.438304 1.094753 2.150777 2.765337 5.372973 4.661286 6.186968 5.889883 2.610319 6.365029 5.341752 4.338485 0.000000 5.832922 7.078391 3.468500 2.184875 3.463879 3.927286 2.162935 1.096796 4.711208 4.665129 2.744320 4.925895 4.134447 5.002633 8.189620 7.507956 5.021923 2.474761 0.000000 4.950629 6.230083 2.187529 3.475126 4.134128 2.729884 4.913138 4.658975 5.131649 1.096595 3.937961 2.168298 3.452736 6.575192 6.292011 7.220953 2.515842 5.993032 5.617826 0.000000 7.260624 8.651348 3.478443 2.186157 4.954402 4.667399 4.133668 2.745186 6.425107 3.938251 1.096884 3.452436 2.168963 7.114450 9.488683 9.260343 5.628941 4.824004 2.519193 5.034842 0.000000 7.269482 8.618643 3.458307 3.946047 5.916724 4.665487 6.191689 5.378163 7.191679 2.164997 3.439364 1.095688 2.191124 8.504495 8.781252 9.537858 4.844398 7.265768 6.004135 2.502320 4.349160 0.000000 8.181711 9.606448 3.951962 3.455000 6.224331 5.378721 5.901825 4.675840 7.694017 3.439802 2.166708 2.191858 1.095703 8.719610 10.114649 10.381087 6.011121 6.818838 4.845286 4.349446 2.503616 2.512808 0.000000 2.661211 2.493372 5.894193 6.240539 3.473240 4.618703 4.033222 5.412446 2.151369 7.103238 7.653465 8.334004 8.577495 1.104478 3.875250 2.769644 4.732878 3.677769 6.054513 7.183325 8.124030 9.255443 9.637062 0.000000 3.146249 3.389011 5.551504 5.628900 3.122898 4.448201 3.258151 4.609447 2.204736 6.880491 6.994887 7.998001 8.049161 1.107769 4.866268 3.143662 4.831676 2.674310 5.105676 7.141980 7.337088 8.990016 9.069251 1.794100 0.000000 3.326002 3.839850 5.065573 5.046044 2.743416 4.077710 2.708787 4.005208 2.166455 6.417570 6.380198 7.473965 7.459091 1.103256 5.210481 4.221674 4.587249 2.154200 4.484012 6.756692 6.694467 8.483252 8.459840 1.790538 1.781205 0.000000 2.742978 2.165643 6.230447 7.384015 4.997021 4.934325 6.365387 7.403492 4.038411 6.670335 8.669960 8.046625 8.957681 4.936808 1.112971 2.751484 4.090963 6.747883 8.418952 6.078043 9.555517 8.558226 10.019631 4.658077 5.338149 5.883845 0.000000 2.525541 2.111584 5.909124 7.060754 4.675007 4.607823 6.054622 7.085699 3.739454 6.367519 8.349979 7.747959 8.646802 4.600709 1.099889 3.402384 3.774763 6.460650 8.107549 5.794305 9.234915 8.276189 9.711900 4.194711 5.332131 5.326261 1.796584 0.000000 3.310819 2.114769 7.302440 8.343519 5.689734 5.918437 6.968316 8.159561 4.438936 7.894552 9.701319 9.289707 10.117215 4.878652 1.104136 2.705767 5.193445 7.150270 9.114468 7.371171 10.520458 9.864315 11.200341 4.219277 5.372484 5.768393 1.805789 1.793342 0.000000 2.791968 2.160706 6.422451 7.183776 4.593813 5.112786 5.600389 6.791418 3.446982 7.261383 8.538433 8.572351 9.147885 3.810452 2.785380 1.113808 4.743424 5.644786 7.621799 7.015745 9.218843 9.296770 10.212703 3.693591 3.664020 4.910131 2.616239 3.773453 3.170509 0.000000 3.393657 2.114417 7.529243 8.269313 5.451541 6.126879 6.431136 7.750654 4.031762 8.425456 9.682543 9.782162 10.353645 3.933210 2.641856 1.103455 5.734897 6.309342 8.546171 8.153252 10.335672 10.524126 11.441984 3.317050 3.947042 4.970230 3.011224 3.652784 2.416321 1.801583 0.000000 2.796345 2.151370 6.497002 6.996251 4.218949 5.167073 4.950041 6.291656 2.861240 7.589758 8.406766 8.870402 9.235759 2.492511 3.418475 1.099122 5.078958 4.691263 6.986680 7.538955 8.944723 9.727628 10.306002 2.231247 2.234436 3.558919 3.790367 4.242852 3.676642 1.796101 1.783594 0.000000 C14H16N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.16319999999996 AuxInfo=1/0/N:14,15,16,13,12,11,10,8,7,6,9,4,5,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:32N2NC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;;s3;;s3s5;s5;s4s7;s1s5;s3;s4;s10;s11s12;s9;s2;s2;s6;s7;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2650081 0.2509469 0.2141991 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= 8256 NPrTT= 42000 LenC2= 7392 LenP2D= 24382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.35D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -651.431344348984 -651.517925388751 -0.086581039767 -651.630051871024 -0.112126482273 -651.354845175620 0.275206695404 -651.632155355035 -0.277310179416 -651.667175867824 -0.035020512789 -651.667328331667 -0.000152463843 -651.667408596988 -0.000080265320 -651.667422187878 -0.000013590891 -651.667424347435 -0.000002159556 -651.667422462763 0.000001884671 -651.667422629465 -0.000000166702 -651.667422627321 0.000000002145 -651.667422874805 -0.000000247484 -651.667422892910 -0.000000018105 -651.667422893768 -0.000000000858 -651.667422893857 -0.000000000089 -651.667422893897 -0.000000000040 -651.667422894 18 6.482773121789e+02 -3.505526861544e+03 1.209720244149e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 402653184 MDV= 230868699 LenX= 230868699 LenY= 230831394 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256541. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.77D-15 1.01D-09 XBig12= 1.06D+03 2.09D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.77D-15 1.01D-09 XBig12= 2.16D+02 1.88D+00. 96 vectors produced by pass 2 Test12= 7.77D-15 1.01D-09 XBig12= 7.80D-01 9.26D-02. 96 vectors produced by pass 3 Test12= 7.77D-15 1.01D-09 XBig12= 1.75D-04 1.09D-03. 61 vectors produced by pass 4 Test12= 7.77D-15 1.01D-09 XBig12= 2.28D-08 1.52D-05. 7 vectors produced by pass 5 Test12= 7.77D-15 1.01D-09 XBig12= 1.79D-12 9.48D-08. 2 vectors produced by pass 6 Test12= 7.77D-15 1.01D-09 XBig12= 9.35D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 454 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.923 -3.356 178.417 -0.218 0.165 83.133 605.333 -0.644 383.005 7.547 1.717 129.599 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1677.300S 2018-04-22T06:32:25.000+02:00 -14.03041 -14.00994 -9.93803 -9.92238 -9.91186 -9.91152 -9.91079 -9.91015 -9.90293 -9.90251 -9.90236 -9.90193 -9.90176 -9.90075 -9.89495 -9.89409 -0.90280 -0.79235 -0.77415 -0.73641 -0.69481 -0.67834 -0.65593 -0.64642 -0.64096 -0.58775 -0.56149 -0.54362 -0.53085 -0.48995 -0.45649 -0.44895 -0.44575 -0.41801 -0.41210 -0.40471 -0.39021 -0.38914 -0.38082 -0.37077 -0.36503 -0.35507 -0.35252 -0.34977 -0.34296 -0.33503 -0.32709 -0.31485 -0.29923 -0.29323 -0.28351 -0.27408 -0.25062 -0.23419 -0.21298 -0.19021 -0.15649 -0.07599 -0.05103 -0.01385 0.00355 0.06680 0.07462 0.09199 0.10421 0.10778 0.11072 0.11155 0.12420 0.13048 0.13613 0.13728 0.13987 0.14169 0.14875 0.16217 0.16363 0.16705 0.17905 0.18757 0.19381 0.19618 0.21166 0.21549 0.22716 0.23073 0.24041 0.24255 0.25220 0.25647 0.26875 0.27413 0.27750 0.28751 0.29155 0.30095 0.30982 0.31273 0.32301 0.32995 0.33977 0.35365 0.35714 0.36147 0.36225 0.36475 0.36829 0.36990 0.37818 0.38049 0.39705 0.40120 0.40350 0.41100 0.41614 0.42010 0.43666 0.44294 0.44511 0.45831 0.46944 0.47248 0.49812 0.51546 0.53187 0.54878 0.56001 0.57555 0.58903 0.59672 0.59733 0.62222 0.62954 0.63918 0.65419 0.67962 0.69982 0.71931 0.74047 0.76968 0.77272 0.78601 0.82106 0.84325 0.88154 0.90562 0.91726 0.92794 0.95020 0.96195 0.97082 0.98990 1.00133 1.02194 1.04003 1.06357 1.07292 1.08639 1.09788 1.10731 1.13202 1.14056 1.14763 1.16373 1.18824 1.20284 1.21280 1.23862 1.27484 1.30138 1.34664 1.36456 1.43131 1.44717 1.47711 1.51609 22.28686 22.47760 22.53355 22.54588 22.57402 22.58834 22.59098 22.62221 22.66567 22.69311 22.71255 22.76760 22.77281 22.80320 31.47573 31.55393 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.075393 -0.107650 0.376267 0.392866 0.345674 -0.577199 -0.383435 -0.445981 0.065187 -0.422233 -0.412770 -0.244689 -0.243929 -0.818613 -0.595261 -0.632547 0.283799 0.229850 0.232472 0.241223 0.236876 0.225926 0.225823 0.264960 0.230633 0.239256 0.207448 0.248160 0.211422 0.218647 0.225696 0.257516 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 N N C C C C C C C C C C C C C C -0.075393 -0.107650 0.376267 0.392866 0.345674 -0.293400 -0.153586 -0.213510 0.065187 -0.181009 -0.175894 -0.018762 -0.018106 -0.083764 0.071769 0.069312 0.00000 -7.00235683e-01 3.07000554e-01 2.99379434e-01 3.15923359e+02 -3.35568381e+00 1.78416542e+02 -2.17821702e-01 1.65129663e-01 8.31329611e+01 -12.6502 -8.6196 -0.0004 -0.0004 0.0001 1.7133 24.6385 55.0079 73.0978 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1424 54.9927 73.0958 115.9467 124.4593 161.0405 184.1263 195.9765 231.2035 246.9279 276.3381 287.2360 347.1513 356.0908 386.7037 401.6238 430.0548 477.9534 482.4438 488.7201 514.5331 558.4162 578.7151 625.9466 664.1447 732.1468 757.8579 759.4908 787.4493 794.3549 827.8751 854.7357 876.1999 931.8188 941.2410 960.0972 962.8320 976.1537 989.9519 1011.6761 1019.4325 1021.1320 1031.9946 1070.0597 1082.7346 1126.2713 1131.2327 1167.7966 1172.4210 1200.2913 1218.7198 1232.2548 1246.8622 1273.1864 1314.0297 1349.6824 1382.5472 1405.3405 1413.0089 1418.1735 1432.1534 1436.3885 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