Gaussian 09 GINC-KIMIK2033 CBGUSER 000138310 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 84.0749 0 1 AuxInfo=1/0/N:6,7,4,5,1,2,3/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:13CC3C3C3C3C3C3HHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s1;s1;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2267.inp" -scrdir="/scratch/" chk=000138310.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000138310 1 2 3 4 5 6 7 8 9 10 11 12 13 12 12 12 12 12 12 12 1 1 1 1 1 1 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 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 2 3 4 4 5 5 6 6 7 2 3 8 9 3 4 5 6 10 7 11 7 12 13 1.4577 1.4575 1.0862 1.0854 1.4123 1.3903 1.3904 1.3959 1.0865 1.396 1.0866 1.3922 1.0858 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 1 3 1 2 2 2 6 3 3 7 4 4 7 5 5 6 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 8 9 9 4 4 5 5 6 10 10 7 11 11 7 12 12 6 13 13 119.929 119.0231 119.936 119.0228 111.5407 132.8864 119.3253 132.8876 119.3449 120.7559 119.5569 119.6587 120.7451 119.5616 119.6647 119.6821 120.0889 120.1139 119.676 120.0841 120.1259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 8 9 4 1 1 3 3 1 1 2 2 2 2 10 10 3 3 11 11 4 4 12 12 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 4 4 5 5 5 6 10 6 10 7 11 7 11 7 12 7 12 6 13 6 13 5 13 5 13 4.1419 147.6481 -4.096 -147.6137 0.0015 70.7124 -111.2369 -5.595 172.4557 -70.7495 111.1992 5.5863 -172.465 5.6195 -178.2748 -172.4292 3.6766 -5.6 178.2767 172.4493 -3.674 -0.0115 176.1101 -176.1163 0.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 70 100 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 13 13 13 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= 1485 NPrTT= 7668 LenC2= 1475 LenP2D= 5913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 1.28D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.01691 0.01915 0.02168 0.02169 0.02190 0.02220 0.02629 0.04468 0.07266 0.12616 0.13350 0.16000 0.16000 0.16003 0.16167 0.22000 0.22746 0.24540 0.34559 0.34638 0.35210 0.35230 0.35284 0.35296 0.35322 0.35544 0.40240 0.42973 0.43535 0.46418 0.46840 0.53797 RFO step: Lambda=-3.20482756D-07. 1 2 3 0.00227119 0.00001447 0.00000000 0.00018505 0.00018032 0.00018032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 2.90954 2.90954 2.07806 2.07815 2.60589 2.63501 2.63501 2.70822 2.06941 2.70822 2.06941 2.68488 2.07256 2.07256 2.08343 2.08153 2.08343 2.08153 1.98255 3.00366 2.17296 3.00367 2.17296 1.97310 2.18735 2.12274 1.97311 2.18734 2.12273 2.13712 2.07813 2.06793 2.13712 2.07813 2.06794 -1.25131 1.32007 1.25101 -1.32037 0.00005 3.10708 -0.03445 0.00208 -3.13945 -3.10682 0.03474 -0.00215 3.13942 -0.00206 3.14043 3.13947 -0.00122 0.00207 -3.14041 -3.13950 0.00121 0.00001 -3.14070 3.14071 0.00000 -0.00010 -0.00010 0.00002 0.00001 -0.00024 -0.00009 -0.00010 0.00005 0.00000 0.00005 0.00000 0.00006 -0.00001 -0.00001 -0.00001 0.00011 -0.00001 0.00011 -0.00010 -0.00008 0.00005 -0.00008 0.00006 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00001 -0.00004 0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00038 -0.00039 0.00008 0.00014 -0.00042 -0.00025 -0.00025 0.00000 0.00010 0.00000 0.00010 0.00031 -0.00005 -0.00005 -0.00006 0.00108 -0.00005 0.00108 -0.00118 -0.00110 0.00001 -0.00110 0.00002 0.00018 -0.00011 -0.00007 0.00018 -0.00010 -0.00007 -0.00021 -0.00015 0.00036 -0.00021 -0.00015 0.00036 -0.04454 -0.04523 0.04455 0.04523 0.00000 0.04592 0.04570 -0.00213 -0.00235 -0.04592 -0.04571 0.00213 0.00235 0.00208 0.00118 0.00229 0.00139 -0.00208 -0.00118 -0.00229 -0.00139 0.00000 -0.00089 0.00089 0.00000 -0.00011 -0.00011 0.00004 -0.00005 -0.00006 0.00007 0.00007 0.00010 -0.00008 0.00010 -0.00008 -0.00009 0.00002 0.00002 -0.00017 0.00024 -0.00017 0.00024 -0.00009 -0.00006 0.00007 -0.00006 0.00008 -0.00014 0.00013 0.00002 -0.00014 0.00013 0.00002 0.00007 0.00010 -0.00017 0.00007 0.00010 -0.00017 -0.00093 -0.00099 0.00094 0.00101 0.00000 0.00034 0.00076 -0.00054 -0.00013 -0.00036 -0.00077 0.00055 0.00013 0.00053 0.00032 0.00014 -0.00007 -0.00053 -0.00032 -0.00014 0.00007 0.00000 -0.00021 0.00021 0.00000 -0.00036 -0.00037 0.00012 0.00009 -0.00093 -0.00026 -0.00026 0.00018 0.00002 0.00018 0.00002 0.00038 -0.00004 -0.00004 -0.00024 0.00141 -0.00024 0.00140 -0.00128 -0.00033 0.00029 -0.00033 0.00029 -0.00017 0.00012 0.00005 -0.00017 0.00012 0.00005 -0.00012 -0.00006 0.00018 -0.00012 -0.00006 0.00017 -0.04545 -0.04608 0.04547 0.04610 0.00000 0.04633 0.04653 -0.00271 -0.00251 -0.04635 -0.04655 0.00271 0.00251 0.00265 0.00152 0.00246 0.00133 -0.00265 -0.00152 -0.00245 -0.00132 0.00000 -0.00112 0.00112 0.00000 2.90917 2.90918 2.07818 2.07824 2.60497 2.63474 2.63474 2.70840 2.06943 2.70840 2.06943 2.68526 2.07252 2.07252 2.08319 2.08293 2.08319 2.08293 1.98127 3.00334 2.17325 3.00334 2.17325 1.97293 2.18747 2.12279 1.97293 2.18747 2.12278 2.13700 2.07807 2.06811 2.13700 2.07807 2.06811 -1.29676 1.27399 1.29648 -1.27427 0.00005 -3.12977 0.01208 -0.00062 3.14122 3.13001 -0.01181 0.00057 -3.14126 0.00058 -3.14124 -3.14125 0.00010 -0.00058 3.14126 3.14123 -0.00012 0.00001 3.14136 -3.14135 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000053 0.009199 0.002276 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.340683e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 2 3 4 4 5 5 6 6 7 2 3 8 9 3 4 5 6 10 7 11 7 12 13 1.5397 1.5397 1.0997 1.0997 1.379 1.3944 1.3944 1.4331 1.0951 1.4331 1.0951 1.4208 1.0968 1.0968 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 3 8 1 3 1 2 2 2 6 3 3 7 4 4 7 5 5 6 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 8 9 9 4 4 5 5 6 10 10 7 11 11 7 12 12 6 13 13 119.3717 119.2628 119.3717 119.2627 113.5916 172.0972 124.5016 172.0977 124.5013 113.0505 125.3257 121.6238 113.0506 125.3256 121.6237 122.4478 119.0682 118.4839 122.4479 119.0681 118.484 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 8 9 8 9 4 1 1 3 3 1 1 2 2 2 2 10 10 3 3 11 11 4 4 12 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 4 4 5 5 5 6 10 6 10 7 11 7 11 7 12 7 12 6 13 6 13 5 13 5 -71.6948 75.6345 71.6777 -75.6514 0.0028 -181.9774 -1.974 0.1193 180.1227 181.9923 1.9905 -0.1229 -180.1247 -0.1181 -180.0668 -180.1214 -0.0701 0.1185 180.0675 180.1201 0.0692 0.0006 180.0512 -180.0504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 84.0749 AuxInfo=1/0/N:6,7,4,5,1,2,3/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:13CC3C3C3C3C3C3HHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s1;s1;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 1.457662 0.000000 1.457544 1.412300 0.000000 2.610775 1.390312 2.418867 0.000000 2.610723 2.419151 1.390361 2.774600 0.000000 3.364464 2.422093 2.798559 1.395927 2.410705 0.000000 3.364545 2.798830 2.422073 2.410714 1.396004 1.392200 0.000000 1.086193 2.210091 2.210058 2.947631 2.947665 3.474094 3.474233 0.000000 1.085409 2.199568 2.199458 3.487050 3.486913 4.392054 4.392097 1.795458 0.000000 3.358830 2.145666 3.401572 1.086538 3.856004 2.151797 3.390959 3.660823 4.078570 0.000000 3.358711 3.401905 2.145833 3.856104 1.086626 3.391104 2.152003 3.660809 4.078288 4.933500 0.000000 4.375114 3.403438 3.884269 2.155789 3.396130 1.085823 2.152700 4.375949 5.399183 2.478692 4.288285 0.000000 4.375236 3.884625 3.403499 3.396269 2.155877 2.152898 1.085908 4.376139 5.399245 4.288267 2.478874 2.482000 0.000000 5.2615534 3.4695144 2.2979662 -9.90974 -9.90942 -0.84950 -0.75105 -0.68614 -0.60987 -0.53788 -0.52384 -0.46700 -0.43111 -0.40362 -0.40214 -0.36835 -0.35272 -0.32006 -0.30381 -0.25833 -0.22280 -0.19338 -0.07515 -0.07283 0.03219 0.11571 0.12518 0.13054 0.13406 0.13950 0.16005 0.17302 0.20459 0.20656 0.22327 0.22404 0.25549 0.26456 0.28230 0.32280 0.33061 0.33510 0.34697 0.36592 0.36842 0.37203 0.38238 0.40454 0.42440 0.43558 0.44124 0.49762 0.49803 0.49856 0.51851 0.52885 0.61561 0.61755 0.64105 0.68903 0.72519 0.86863 0.89964 0.93495 0.94702 0.98253 1.01218 1.10152 1.14710 1.17012 1.18069 1.27181 1.41618 22.28879 22.49209 22.51895 22.61519 22.63958 22.66490 22.77227 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 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 -9.91974 -9.91918 -9.91885 -9.91839 -9.91836 -9.90974 -9.90942 -0.84950 -0.75105 -0.68614 -0.60987 -0.53788 -0.52384 -0.46700 -0.43111 -0.40362 -0.40214 -0.36835 -0.35272 -0.32006 -0.30381 -0.25833 -0.22280 -0.19338 -0.07515 -0.07283 0.03219 0.11571 0.12518 0.13054 0.13406 0.13950 0.16005 0.17302 0.20459 0.20656 0.22327 0.22404 0.25549 0.26456 0.28230 0.32280 0.33061 0.33510 0.34697 0.36592 0.36842 0.37203 0.38238 0.40454 0.42440 0.43558 0.44124 0.49762 0.49803 0.49856 0.51851 0.52885 0.61561 0.61755 0.64105 0.68903 0.72519 0.86863 0.89964 0.93495 0.94702 0.98253 1.01218 1.10152 1.14710 1.17012 1.18069 1.27181 1.41618 22.28879 22.49209 22.51895 22.61519 22.63958 22.66490 22.77227 0.60025 0.00723 0.00010 0.00352 0.00092 -0.00880 -0.00003 -0.06664 0.04900 0.00001 -0.05766 0.00004 -0.07207 -0.02232 0.00089 -0.00695 -0.00002 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0.03751 -0.02078 -0.01815 -0.03302 0.05418 -0.02457 0.00966 -0.11260 0.11998 -0.02824 0.00724 -0.02623 -0.01070 -0.11212 0.05076 -0.02882 -0.01900 -0.01185 0.06480 0.07353 -0.04093 -0.17784 -0.00532 0.02210 -0.18313 0.08321 0.13625 -0.12015 -0.05213 0.79126 0.45246 0.69701 0.23640 -0.46274 -0.91316 0.02137 -0.01394 0.00749 0.00347 0.00381 0.00052 0.01104 0.00000 0.00329 -0.00071 0.00127 -0.00116 0.00043 0.00014 -0.00762 -0.00448 0.00308 -0.00808 0.00476 0.01029 -0.06478 0.05941 -0.03953 -0.03613 -0.13351 -0.11500 0.05116 -0.08210 -0.01313 0.03856 -0.03105 -0.06880 -0.00371 -0.03939 -1.08119 -0.36539 0.16493 -0.21849 0.20618 0.29641 -0.03256 -0.04468 0.28683 0.36650 -0.82943 -0.78898 0.60153 0.08128 -0.20477 -0.42097 -0.19323 1.41228 -0.53869 0.14708 -2.51247 0.55868 0.95827 0.18841 -0.64512 -0.13763 -0.19635 1.22104 -0.83697 -0.24910 0.20004 2.13827 2.53478 1.47228 -1.29347 -0.06318 0.85908 0.78734 -0.15352 0.12841 0.55238 0.69749 -1.96935 -1.27949 -2.24622 -0.78146 1.76797 3.03669 -0.11943 0.10256 -0.07224 -0.01136 -0.00361 0.00516 -0.04049 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.17421 0.81431 0.74925 0.58031 0.92809 0.86534 0.90857 0.19514 0.16942 0.18007 1.17428 0.81400 0.75205 0.44765 0.92203 0.91342 0.76919 0.04831 -0.04564 0.13363 1.17428 0.81400 0.75206 0.44755 0.92201 0.91343 0.76923 0.04829 -0.04565 0.13368 1.17441 0.81411 0.75988 0.50470 0.91968 0.95254 0.73657 0.02114 0.15062 0.22565 1.17441 0.81411 0.75987 0.50482 0.91965 0.95249 0.73655 0.02120 0.15061 0.22567 1.17441 0.81410 0.76008 0.51467 0.92778 0.92993 0.76079 0.12424 0.00040 0.23127 1.17441 0.81410 0.76007 0.51473 0.92774 0.92992 0.76076 0.12423 0.00036 0.23129 0.51810 0.25198 0.52228 0.23533 0.51996 0.24947 0.51992 0.24953 0.51861 0.23985 0.51857 0.23991 -1.6664 0.0006 1.1937 2.0498 -37.7001 -38.4612 -43.2004 0.0011 0.7943 0.0000 2.0871 1.3260 -3.4132 0.0011 0.7943 0.0000 -7.3777 0.0028 -0.9999 -6.9543 0.0037 3.7918 2.1385 -0.0004 -2.3958 -0.0002 -386.2716 -256.1801 -80.1600 0.0050 -8.2275 -0.0012 -0.0009 1.3591 -0.0012 -117.6274 -88.6914 -66.3170 -0.0012 -1.9495 0.0004 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:6,7,4,5,1,2,3/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:13CC3C3C3C3C3C3HHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s1;s1;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 1.539661 0.000000 1.539664 1.378978 0.000000 2.927088 1.394385 2.454421 0.000000 2.927093 2.454418 1.394386 2.958614 0.000000 3.802112 2.358608 2.742676 1.433129 2.501477 0.000000 3.802113 2.742671 2.358610 2.501476 1.433129 1.420776 0.000000 1.099662 2.289249 2.289251 3.579440 3.579431 4.489119 4.489113 0.000000 1.099710 2.288062 2.288063 3.581359 3.581378 4.491770 4.491777 1.840267 0.000000 3.617482 2.215711 3.465419 1.095084 4.053614 2.213337 3.494825 4.164856 4.167383 0.000000 3.617490 3.465416 2.215712 4.053614 1.095084 3.494825 2.213337 4.164847 4.167410 5.148553 0.000000 4.858329 3.366739 3.838845 2.187242 3.476002 1.096751 2.169736 5.518605 5.521766 2.540317 4.376539 0.000000 4.858330 3.838841 3.366740 3.476001 2.187241 2.169736 1.096751 5.518597 5.521777 4.376539 2.540315 2.466885 0.000000 5.3665332 3.0854474 1.9853571 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1485 NPrTT= 7668 LenC2= 1473 LenP2D= 5822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 1.10D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -269.710676065498 -269.749134628273 -0.038458562775 -269.804125628868 -0.054991000594 -269.802467911881 0.001657716987 -269.805721221309 -0.003253309429 -269.805845800661 -0.000124579351 -269.805850503914 -0.000004703253 -269.805850520208 -0.000000016294 -269.805818639657 0.000031880551 -269.805818683751 -0.000000044094 -269.805818662340 0.000000021412 -269.805818688379 -0.000000026039 -269.805818690641 -0.000000002262 -269.805818690688 -0.000000000047 -269.805818690695 -0.000000000008 -269.805818691 15 2.690003360600e+02 -1.146750686008e+03 3.475220614710e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734554. IVT= 39732 IEndB= 39732 NGot= 939524096 MDV= 933692459 LenX= 933692459 LenY= 933685294 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.55629747e-01 2.27025213e-04 4.69625433e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 6 6 6 6 6 6 6 1 1 1 1 1 1 0.081909351 -0.000015389 0.024236452 -0.017262601 0.005773949 -0.008820020 -0.017320145 -0.005686673 -0.008819970 -0.017747893 -0.035071849 -0.008613284 -0.017761243 0.035028935 -0.008628078 -0.001276248 -0.022694092 -0.008014629 -0.001239008 0.022777253 -0.007998103 -0.004560140 0.000007237 0.010435404 0.009260747 -0.000007247 0.000458261 -0.002336442 -0.009502508 0.004801156 -0.002333834 0.009436052 0.004802036 -0.004687766 -0.004392360 0.003084641 -0.004644779 0.004346694 0.003076134 0.081909351 0.018306409 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -269.861357383644 -269.861409948316 -0.000052564672 -269.861409909672 0.000000038643 -269.861410095541 -0.000000185868 -269.861410153486 -0.000000057945 -269.861410154921 -0.000000001435 -269.861410155005 -0.000000000085 -269.861410155000 0.000000000005 -269.861410155002 -0.000000000002 -269.861410155 9 2.683913730559e+02 -1.131396148530e+03 3.403337176168e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734554. IVT= 39732 IEndB= 39732 NGot= 939524096 MDV= 933692459 LenX= 933692459 LenY= 933685294 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.80184 2.28894 -0.01925 -2.50357 -1.85103 -0.91252 -2.67338 -0.06785 -0.05768 -0.05690 -0.05601 0.01191 0.00287 -0.03079 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.17434 0.81431 0.73897 0.63602 0.83446 0.83866 0.96087 0.13248 0.19081 0.23227 1.17427 0.81418 0.74668 0.39751 0.89556 0.94041 0.77409 -0.00485 -0.07357 0.19435 1.17427 0.81418 0.74668 0.39751 0.89555 0.94042 0.77409 -0.00488 -0.07354 0.19435 1.17442 0.81415 0.75114 0.54885 0.88566 0.94290 0.76908 0.07657 0.15624 0.23183 1.17442 0.81415 0.75114 0.54885 0.88565 0.94291 0.76908 0.07657 0.15623 0.23183 1.17445 0.81418 0.75762 0.51833 0.91808 0.91037 0.76008 0.11219 -0.00565 0.25174 1.17445 0.81418 0.75762 0.51833 0.91808 0.91036 0.76008 0.11222 -0.00568 0.25174 0.51262 0.24620 0.51263 0.24632 0.51498 0.25259 0.51498 0.25260 0.51552 0.26059 0.51552 0.26059 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C C H H H H H H -0.553194 0.141380 0.141379 -0.350831 -0.350829 -0.211382 -0.211382 0.241181 0.241047 0.232425 0.232424 0.223891 0.223891 0.00000 -5.86491031e-02 -8.35457210e-06 -5.17200643e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1491 0.0000 -0.0131 0.1496 -35.6991 -37.7059 -43.4854 0.0001 1.2297 0.0002 3.2644 1.2576 -4.5219 0.0001 1.2297 0.0002 5.8416 -0.0044 -19.7885 -4.6497 0.0001 -8.1308 8.2660 -0.0007 -7.5297 -0.0001 -446.3543 -266.2656 -71.6536 -0.0033 -26.1675 -0.0101 -0.0040 -29.7209 -0.0044 -132.8201 -93.5932 -69.9613 -0.0007 -11.2312 -0.0013 0 -269.8614102 2.981E-9 1.141E-4 2.4269808,0.9349714,-3.3619522,0.0000788,0.9142285,0.0001419 C01 [X(C7H6)] -0.0586491 -0.0000084 -0.005172 @ -0.000266938 0.000000495 -0.000317277 -0.000063640 0.000306221 0.000137804 -0.000064891 -0.000307063 0.000143715 0.000172216 -0.000002745 -0.000022389 0.000173100 0.000003155 -0.000025519 -0.000066555 -0.000044394 -0.000008685 -0.000066501 0.000044349 -0.000008785 0.000038275 -0.000000119 0.000011163 0.000118814 0.000000151 0.000101058 -0.000001380 -0.000003057 -0.000002117 -0.000001401 0.000003021 -0.000001906 0.000014476 -0.000005669 -0.000003521 0.000014425 0.000005655 -0.000003542 84.0749 AuxInfo=1/0/N:6,7,4,5,1,2,3/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:13CC3C3C3C3C3C3HHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s1;s1;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000138310 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C7H6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 84.0749 0 1 AuxInfo=1/0/N:6,7,4,5,1,2,3/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:13CC3C3C3C3C3C3HHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s1;s1;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2934.inp" -scrdir="/scratch/" chk=000138310-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 000138310 1 2 3 4 5 6 7 8 9 10 11 12 13 12 12 12 12 12 12 12 1 1 1 1 1 1 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 0 0 0 0 0 0 0 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 (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| 0.000313 0.000107 0.006776 0.002029 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.143184e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 252.8096518256 82 192 82 24 24 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:6,7,4,5,1,2,3/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:13CC3C3C3C3C3C3HHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s1;s1;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 1.539660 0.000000 1.539664 1.378978 0.000000 2.927088 1.394385 2.454421 0.000000 2.927093 2.454418 1.394386 2.958614 0.000000 3.802111 2.358609 2.742675 1.433128 2.501477 0.000000 3.802112 2.742672 2.358610 2.501476 1.433129 1.420776 0.000000 1.099663 2.289249 2.289251 3.579441 3.579431 4.489119 4.489114 0.000000 1.099710 2.288061 2.288064 3.581359 3.581378 4.491770 4.491778 1.840268 0.000000 3.617482 2.215712 3.465419 1.095085 4.053615 2.213338 3.494825 4.164857 4.167383 0.000000 3.617490 3.465417 2.215712 4.053614 1.095084 3.494825 2.213337 4.164847 4.167410 5.148553 0.000000 4.858328 3.366739 3.838845 2.187241 3.476001 1.096751 2.169735 5.518605 5.521766 2.540317 4.376538 0.000000 4.858330 3.838842 3.366740 3.476001 2.187241 2.169736 1.096751 5.518597 5.521778 4.376540 2.540314 2.466885 0.000000 C7H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:6,7,4,5,1,2,3/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:13CC3C3C3C3C3C3HHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s1;s1;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; 5.3665333 3.0854475 1.9853571 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= 1485 NPrTT= 7668 LenC2= 1473 LenP2D= 5822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 1.10D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -269.773623735434 -269.809538328512 -0.035914593078 -269.860226979405 -0.050688650894 -269.859198063444 0.001028915961 -269.861358829922 -0.002160766478 -269.861465931208 -0.000107101286 -269.861468560391 -0.000002629183 -269.861418972232 0.000049588158 -269.861419039144 -0.000000066911 -269.861419043292 -0.000000004148 -269.861419057484 -0.000000014192 -269.861419057633 -0.000000000149 -269.861419057702 -0.000000000069 -269.861419057709 -0.000000000006 -269.861419058 14 2.683912910409e+02 -1.131396001009e+03 3.403336390852e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6734690. IVT= 39868 IEndB= 39868 NGot= 939524096 MDV= 933692323 LenX= 933692323 LenY= 933685158 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= 3403 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6721627. 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 3.31D-15 2.38D-09 XBig12= 1.80D+02 9.16D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 3.31D-15 2.38D-09 XBig12= 3.92D+01 1.81D+00. 39 vectors produced by pass 2 Test12= 3.31D-15 2.38D-09 XBig12= 3.65D-01 1.53D-01. 39 vectors produced by pass 3 Test12= 3.31D-15 2.38D-09 XBig12= 1.21D-04 2.45D-03. 27 vectors produced by pass 4 Test12= 3.31D-15 2.38D-09 XBig12= 3.66D-08 4.56D-05. 5 vectors produced by pass 5 Test12= 3.31D-15 2.38D-09 XBig12= 2.14D-12 4.28D-07. 2 vectors produced by pass 6 Test12= 3.31D-15 2.38D-09 XBig12= 5.20D-16 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 190 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.143 0.000 76.411 0.018 0.000 33.791 179.703 0.000 166.909 0.114 0.000 49.480 (Enter /mnt/data/applications/G09/g09/l716.exe) PT178.800S 2017-07-12T16:12:18.000+02:00 -9.93584 -9.91860 -9.91858 -9.91279 -9.91237 -9.90975 -9.90947 -0.81719 -0.73137 -0.67599 -0.60463 -0.52549 -0.51952 -0.45582 -0.40768 -0.40654 -0.40396 -0.35819 -0.34508 -0.31180 -0.28268 -0.24828 -0.23082 -0.21291 -0.04210 -0.03340 0.05746 0.07100 0.09800 0.11589 0.12830 0.13758 0.14137 0.16917 0.17792 0.21602 0.22200 0.22868 0.24255 0.26377 0.26566 0.31207 0.33125 0.33270 0.33863 0.36029 0.38211 0.39458 0.40068 0.40371 0.40397 0.42990 0.43571 0.45979 0.46457 0.50686 0.56504 0.60697 0.60937 0.62341 0.67476 0.68651 0.71015 0.88481 0.90349 0.92024 0.96798 0.97647 1.03539 1.11237 1.14287 1.19190 1.22499 1.27355 1.43453 22.27363 22.49873 22.54958 22.58495 22.63284 22.65961 22.77233 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C C H H H H H H -0.553180 0.141293 0.141292 -0.350768 -0.350768 -0.211335 -0.211335 0.241175 0.241042 0.232418 0.232418 0.223874 0.223874 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 C C C C C C C -0.070963 0.141293 0.141292 -0.118350 -0.118349 0.012539 0.012539 0.00000 5.87260864e-02 3.76487420e-06 3.99561348e-03 9.21432957e+01 -2.42206164e-05 7.64108642e+01 1.80632587e-02 -8.18838235e-05 3.37905126e+01 -6.0825 -3.3861 0.0003 0.0006 0.0007 14.1345 192.2571 340.5749 415.9789 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 192.2570 340.5746 415.9778 439.6412 565.5877 655.4167 693.8158 745.1960 858.8253 885.6532 917.5104 977.6240 984.1710 986.9873 989.5166 989.7339 1078.5857 1096.5675 1102.8307 1172.6339 1260.6528 1374.0514 1434.7565 1439.7506 1459.8791 1576.3184 1719.5025 3031.4594 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