Gaussian 09 GINC-KIMIK2120 CBGUSER 000152818 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 110.1172 0 1 AuxInfo=1/0/N:5,6,7,3,4,2,1/CRV:2.3,3.3,5.2,6.2/rA:12SN2NN2CC3C3HHHHH/rB:;;;s1;s2s3s5;s1s2s4;s5;s5;s3;s3;s4;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-747.inp" -scrdir="/scratch/" chk=000152818.chk nprocshared=8 mem=21GB #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 000152818 1 2 3 4 5 6 7 8 9 10 11 12 32 14 14 14 12 12 12 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 2 3 3 3 4 4 5 5 5 5 7 6 7 6 10 11 7 12 6 8 9 1.8078 1.7432 1.3034 1.3677 1.369 1.0145 1.0143 1.288 1.0259 1.5168 1.0928 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 6 10 7 1 1 1 6 6 8 2 2 3 1 1 2 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 10 11 11 12 6 8 9 8 9 9 3 5 5 2 4 4 90.4188 111.5991 121.812 121.0406 117.1474 108.8847 104.198 110.9668 110.9635 110.1048 110.1118 110.3428 124.6925 118.0293 117.2782 115.7547 122.0904 122.1548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 7 7 6 6 10 10 11 11 12 12 1 1 8 8 9 9 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 7 7 6 6 7 7 6 6 6 6 7 7 6 6 6 6 6 6 6 8 9 2 4 3 5 1 4 2 5 2 5 1 2 2 3 2 3 2 3 0.099 -118.3686 118.5731 -0.1123 179.8426 179.9937 0.0052 0.0828 -179.872 -179.9883 0.0003 -0.002 179.9866 0.0225 179.9745 -0.0817 179.9289 118.9742 -61.0152 -119.1371 60.8735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 61 100 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 12 12 12 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= 1596 NPrTT= 7911 LenC2= 1548 LenP2D= 5712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 3.77D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00630 0.01434 0.01912 0.02101 0.02101 0.02253 0.03174 0.05854 0.06064 0.07795 0.10532 0.10767 0.15110 0.16039 0.17849 0.20254 0.24287 0.25186 0.25423 0.28877 0.33116 0.34483 0.35543 0.41843 0.44027 0.45274 0.45328 0.51929 0.65006 0.84825 RFO step: Lambda=-7.25686663D-06. 1 2 3 0.00119970 0.00000202 0.00000000 0.00000288 0.00000236 0.00000236 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3.53667 3.74085 2.49318 2.64599 2.59048 1.92051 1.92597 2.43540 1.95267 2.89798 2.08424 2.08428 1.55520 2.01177 2.12557 2.06797 2.08964 2.02464 1.83593 1.92039 1.92017 1.93504 1.93475 1.91630 2.11111 2.10853 2.06355 1.91335 2.18720 2.18264 -0.00114 -2.08620 2.08346 0.00112 -3.14094 3.14154 -0.00029 -0.00070 3.14137 3.14154 0.00018 0.00016 -3.14120 0.00038 3.14142 0.00115 -3.14068 2.07642 -1.06540 -2.07373 1.06764 -0.00052 -0.00011 0.00006 -0.00094 -0.00049 0.00007 0.00004 0.00113 0.00026 0.00074 0.00018 0.00018 0.00020 0.00040 -0.00006 0.00019 -0.00013 -0.00004 -0.00016 0.00019 0.00019 -0.00004 -0.00004 -0.00013 0.00024 -0.00038 0.00014 -0.00007 -0.00011 0.00018 0.00001 0.00005 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00011 0.00011 -0.00012 -0.00011 -0.00230 0.00467 -0.00007 -0.00336 -0.00027 0.00011 -0.00008 -0.00048 -0.00067 -0.00013 0.00001 0.00001 -0.00064 0.00149 -0.00031 0.00122 -0.00091 0.00092 0.00096 0.00110 0.00108 -0.00100 -0.00103 -0.00098 0.00066 -0.00079 0.00013 -0.00102 -0.00185 0.00287 0.00007 0.00014 -0.00004 -0.00007 -0.00030 0.00007 0.00003 0.00004 0.00026 0.00001 0.00005 0.00000 0.00005 0.00008 -0.00018 -0.00008 -0.00012 0.00128 0.00123 -0.00139 -0.00143 -0.00159 -0.00425 -0.00015 -0.00064 -0.00095 0.00006 0.00010 0.00169 0.00091 0.00249 0.00045 0.00043 0.00103 0.00032 -0.00021 0.00072 -0.00051 -0.00154 -0.00059 0.00116 0.00126 -0.00036 -0.00027 -0.00111 0.00080 -0.00129 0.00049 0.00052 0.00017 -0.00069 0.00094 0.00110 0.00093 -0.00105 0.00034 -0.00038 -0.00002 0.00081 -0.00057 0.00029 -0.00006 0.00008 -0.00027 -0.00063 0.00096 -0.00080 -0.00045 0.00005 0.00040 -0.00181 -0.00146 -0.00389 0.00042 -0.00022 -0.00400 -0.00121 0.00018 0.00001 0.00121 0.00024 0.00236 0.00045 0.00045 0.00038 0.00181 -0.00051 0.00194 -0.00142 -0.00063 0.00038 0.00226 0.00233 -0.00137 -0.00131 -0.00210 0.00147 -0.00208 0.00061 -0.00049 -0.00168 0.00217 0.00101 0.00125 0.00089 -0.00111 0.00004 -0.00031 0.00000 0.00084 -0.00031 0.00029 -0.00001 0.00008 -0.00022 -0.00055 0.00078 -0.00088 -0.00057 0.00132 0.00162 -0.00319 -0.00289 3.53278 3.74127 2.49296 2.64199 2.58927 1.92068 1.92599 2.43661 1.95291 2.90035 2.08470 2.08472 1.55558 2.01358 2.12505 2.06991 2.08822 2.02401 1.83630 1.92265 1.92251 1.93367 1.93344 1.91420 2.11257 2.10645 2.06416 1.91286 2.18552 2.18481 -0.00013 -2.08496 2.08435 0.00001 -3.14090 3.14123 -0.00029 0.00015 3.14106 -3.14135 0.00017 0.00024 -3.14143 -0.00018 -3.14098 0.00027 -3.14125 2.07774 -1.06377 -2.07692 1.06475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001133 0.000283 0.003674 0.001200 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.606451e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 2 3 3 3 4 4 5 5 5 5 7 6 7 6 10 11 7 12 6 8 9 1.8715 1.9796 1.3193 1.4002 1.3708 1.0163 1.0192 1.2888 1.0333 1.5335 1.1029 1.103 -DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0011|-DE/DX = 0.0003|-DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 5 6 6 6 10 7 1 1 1 6 6 8 2 2 3 1 1 2 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 10 11 11 12 6 8 9 8 9 9 3 5 5 2 4 4 89.1063 115.2657 121.7861 118.4862 119.7277 116.0032 105.1909 110.0301 110.0179 110.8696 110.8528 109.7958 120.9574 120.81 118.2326 109.627 125.3172 125.0558 -DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 7 7 7 5 5 7 7 6 6 10 10 11 11 12 12 1 1 8 8 9 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 7 7 6 6 7 7 6 6 6 6 7 7 6 6 6 6 6 6 8 9 2 4 3 5 1 4 2 5 2 5 1 2 2 3 2 3 2 -0.0655 -119.5307 119.3735 0.0642 -179.9629 179.9969 -0.0166 -0.0399 179.9871 -180.0028 0.0104 0.0092 -179.9777 0.0216 -180.0096 0.0656 -179.9475 118.9704 -61.0428 -118.8158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 110.1172 AuxInfo=1/0/N:5,6,7,3,4,2,1/CRV:2.3,3.3,5.2,6.2/rA:12SN2NN2CC3C3HHHHH/rB:;;;s1;s2s3s5;s1s2s4;s5;s5;s3;s3;s4;/rC:;;;;;;;;;;;; 0.000000 2.642194 0.000000 3.938665 2.367335 0.000000 2.661402 2.324758 4.666229 0.000000 1.807821 2.420213 2.465411 3.789542 0.000000 2.629438 1.303379 1.369033 3.422909 1.516778 0.000000 1.743179 1.367699 3.526297 1.287970 2.520507 2.209480 0.000000 2.424138 3.129761 2.770078 4.491876 1.092850 2.152791 3.265204 0.000000 2.424129 3.130812 2.769232 4.494800 1.092900 2.152916 3.266925 1.794204 0.000000 4.360563 3.277041 1.014506 5.508246 2.644019 2.089914 4.296519 2.707147 2.705543 0.000000 4.709066 2.641691 1.014326 4.945775 3.407285 2.082116 3.967503 3.728075 3.727542 1.731226 0.000000 2.595920 3.169167 5.414521 1.025900 4.108633 4.091798 1.888564 4.762509 4.765499 6.171042 5.810114 0.000000 4.1784416 2.0039562 1.3662761 -9.97408 -9.95331 -7.70364 -5.72642 -5.72133 -5.71245 -0.93366 -0.86778 -0.81105 -0.75421 -0.65751 -0.58686 -0.53524 -0.50091 -0.45529 -0.45162 -0.41016 -0.40766 -0.36278 -0.32878 -0.32271 -0.23293 -0.22674 -0.20488 -0.20195 -0.05914 -0.01877 0.03052 0.04044 0.06763 0.08947 0.09775 0.13047 0.13936 0.17400 0.18503 0.23716 0.24954 0.26876 0.29601 0.30617 0.31400 0.35394 0.35416 0.36646 0.40183 0.44344 0.46268 0.47797 0.48935 0.49271 0.57006 0.57657 0.57831 0.59137 0.60857 0.61283 0.64492 0.71073 0.77521 0.81569 0.84048 0.89289 0.91489 0.92865 0.97661 1.05127 1.07141 1.19049 1.32144 1.37719 1.41913 5.10620 5.13087 5.21403 7.39064 22.38221 22.47743 22.57700 31.43032 31.50834 31.53102 191.64787 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 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 -88.09778 -14.04917 -13.99935 -13.96742 -10.00955 -9.97408 -9.95331 -7.70364 -5.72642 -5.72133 -5.71245 -0.93366 -0.86778 -0.81105 -0.75421 -0.65751 -0.58686 -0.53524 -0.50091 -0.45529 -0.45162 -0.41016 -0.40766 -0.36278 -0.32878 -0.32271 -0.23293 -0.22674 -0.20488 -0.20195 -0.05914 -0.01877 0.03052 0.04044 0.06763 0.08947 0.09775 0.13047 0.13936 0.17400 0.18503 0.23716 0.24954 0.26876 0.29601 0.30617 0.31400 0.35394 0.35416 0.36646 0.40183 0.44344 0.46268 0.47797 0.48935 0.49271 0.57006 0.57657 0.57831 0.59137 0.60857 0.61283 0.64492 0.71073 0.77521 0.81569 0.84048 0.89289 0.91489 0.92865 0.97661 1.05127 1.07141 1.19049 1.32144 1.37719 1.41913 5.10620 5.13087 5.21403 7.39064 22.38221 22.47743 22.57700 31.43032 31.50834 31.53102 191.64787 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11459 0.00027 0.00185 0.00000 0.00614 -0.00575 0.00160 0.02043 0.01647 0.01181 -0.00026 -0.00052 -0.01029 -0.00009 -0.00269 0.00232 0.00000 0.01369 0.00015 -0.00081 0.00000 0.00333 0.00005 0.00000 -0.00474 -0.00001 0.00481 0.01137 0.00829 -0.00420 0.00184 -0.00415 0.00002 0.00655 -0.00286 -0.00003 -0.00329 -0.00058 0.00001 -0.00017 -0.00020 0.00223 0.00689 -0.00149 0.00123 -0.00946 -0.00328 0.00000 -0.00983 -0.00031 -0.00002 0.00237 0.00001 -0.00001 0.00566 0.00324 0.00573 -0.00032 -0.02125 0.00126 0.00436 -0.00910 -0.00340 -0.00114 0.00019 0.00001 0.00704 0.00481 -0.00173 0.00028 0.00000 -0.00290 0.00004 0.10873 -0.00077 -0.00080 -0.00027 -0.00030 -0.00018 -0.00004 -1.52066 0.67074 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.32335 0.00077 0.00529 0.00000 0.01829 -0.01714 0.00481 0.06113 0.04934 0.03544 -0.00076 -0.00155 -0.03100 -0.00028 -0.00816 0.00698 0.00000 0.04138 0.00046 -0.00250 0.00000 0.01010 0.00016 0.00001 -0.01452 -0.00003 0.01483 0.03473 0.02485 -0.01302 0.00556 -0.01251 0.00006 0.01954 -0.00899 -0.00011 -0.01036 -0.00177 0.00004 -0.00042 -0.00060 0.00669 0.02039 -0.00440 0.00374 -0.02756 -0.00892 0.00001 -0.02835 -0.00054 -0.00006 0.00665 0.00002 -0.00004 0.01612 0.00922 0.01617 -0.00107 -0.06036 0.00350 0.01241 -0.02615 -0.00942 -0.00308 0.00033 0.00003 0.02003 0.01416 -0.00507 0.00098 0.00000 -0.01081 0.00017 0.44359 -0.00235 -0.00242 -0.00078 -0.00072 -0.00043 -0.00008 1.82582 0.01366 -0.00006 -0.00002 -0.00001 -0.00005 -0.00024 -0.00009 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1.99743 -0.14624 0.00010 -0.15059 -0.16021 0.52329 0.69509 0.00021 0.12259 0.06607 -0.10397 -0.04143 0.05400 -0.01069 -0.02481 -0.02766 0.00409 -0.02252 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 0.74104 1.22736 0.97724 1.00808 1.08566 0.79285 1.79092 1.79607 1.81119 0.21180 0.21032 0.20861 0.61026 0.67971 0.86684 0.33538 0.44391 0.91292 1.15966 0.83041 0.88616 0.70220 0.91769 1.13370 0.91950 -0.13693 0.24022 0.28120 1.15905 0.83138 0.82143 0.72137 0.96207 0.99955 1.19813 0.16118 0.20161 0.53096 1.15984 0.83031 0.89712 0.76939 0.92479 1.10292 0.88641 0.06648 0.24200 0.31717 1.17417 0.81420 0.71909 0.79187 0.85891 0.89331 0.97256 0.14097 0.13485 0.31501 1.17446 0.81424 0.78362 0.21930 0.87206 0.89530 0.77083 -0.06060 0.16794 0.15747 1.17443 0.81405 0.79108 0.43019 0.92679 0.85941 0.81564 0.03062 0.33835 0.25733 0.50879 0.20010 0.50878 0.20028 0.49380 0.17939 0.48727 0.16829 0.51550 0.26329 6.0810 -2.9928 -0.0039 6.7776 -37.1242 -52.7058 -50.0641 5.1208 -0.0055 0.0074 9.5072 -6.0744 -3.4328 5.1208 -0.0055 0.0074 50.2143 33.8532 -0.0276 27.5659 4.8644 -0.0083 5.5729 10.4037 -0.0036 -0.0018 -517.5877 -390.0721 -60.3000 27.4085 0.0043 -10.2575 0.0291 0.0146 0.0486 -175.9326 -131.3409 -75.7145 0.0298 0.0145 -14.4057 0 0 0 0 0 0 0 0 0 0 0 0 110.1172 AuxInfo=1/0/N:5,6,7,3,4,2,1/CRV:2.3,3.3,5.2,6.2/rA:12SN2NN2CC3C3HHHHH/rB:;;;s1;s2s3s5;s1s2s4;s5;s5;s3;s3;s4;/rC:;;;;;;;;;;;; 0.000000 2.782325 0.000000 4.028062 2.341041 0.000000 2.920497 2.386292 4.714777 0.000000 1.871523 2.482943 2.493963 3.975987 0.000000 2.712653 1.319335 1.370825 3.516115 1.533546 0.000000 1.979573 1.400199 3.583002 1.288758 2.702913 2.297421 0.000000 2.476504 3.201379 2.818822 4.690632 1.102932 2.184792 3.454668 0.000000 2.476349 3.200343 2.819439 4.688824 1.102951 2.184595 3.453169 1.804697 0.000000 4.455324 3.265328 1.016288 5.590202 2.676329 2.092771 4.389946 2.758770 2.760181 0.000000 4.768492 2.546510 1.019181 4.889303 3.423036 2.061697 3.930074 3.773605 3.773822 1.760345 0.000000 2.966713 3.284422 5.551858 1.033308 4.416142 4.268183 1.973905 5.088831 5.087023 6.360809 5.825971 0.000000 3.5685892 1.9562607 1.2740362 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= 86 86 86 86 86 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1596 NPrTT= 7911 LenC2= 1544 LenP2D= 5625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 4.48D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 86 86 86 86 86 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -678.960763348139 -678.323880180001 0.636883168138 -678.806699193426 -0.482819013425 -679.156194885559 -0.349495692133 -679.161301545635 -0.005106660076 -679.163475497596 -0.002173951961 -679.163719292508 -0.000243794912 -679.163763526020 -0.000044233512 -679.163776500523 -0.000012974503 -679.163777102646 -0.000000602124 -679.163865621586 -0.000088518940 -679.163865700042 -0.000000078456 -679.163865617807 0.000000082235 -679.163865718279 -0.000000100472 -679.163865722372 -0.000000004093 -679.163865722466 -0.000000000094 -679.163865722501 -0.000000000035 -679.163865722502 -0.000000000002 -679.163865723 18 6.775076870405e+02 -2.314060987568e+03 6.012987608617e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623558. IVT= 43038 IEndB= 43038 NGot= 2818572288 MDV= 2810859765 LenX= 2810859765 LenY= 2810851580 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.39246390e+00 -1.17747507e+00 -1.52866510e-03 1 2 3 4 5 6 7 8 9 10 11 12 16 7 7 7 6 6 6 1 1 1 1 1 -0.006433594 -0.065373319 0.000059331 0.022379608 0.024105439 0.000024857 0.002952819 0.001138300 -0.000005618 -0.018238943 0.017271663 0.000039485 0.021625164 -0.007461027 0.000041035 0.018600910 -0.000297086 0.000004297 -0.028465361 0.040231978 -0.000077110 0.004002950 -0.004755381 -0.004128790 0.004005483 -0.004748504 0.004066612 0.000047880 -0.003157580 0.000002523 -0.003660686 0.004870801 0.000001249 -0.016816230 -0.001825284 -0.000027872 0.065373319 0.016482561 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -679.183377625942 -679.183426236533 -0.000048610591 -679.183403112097 0.000023124435 -679.183437444710 -0.000034332613 -679.183439255935 -0.000001811224 -679.183439306240 -0.000000050306 -679.183439311791 -0.000000005551 -679.183439312053 -0.000000000261 -679.183439312069 -0.000000000016 -679.183439312077 -0.000000000009 -679.183439312079 -0.000000000002 -679.183439312 11 6.768166564452e+02 -2.289055618984e+03 5.893783105532e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623558. IVT= 43038 IEndB= 43038 NGot= 2818572288 MDV= 2810859765 LenX= 2810859765 LenY= 2810851580 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= 3916 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 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 -88.084364 -14.051189 -14.006417 -13.984649 -10.015018 -9.992806 -9.954625 -7.685064 -5.708214 -5.703839 -5.694337 -0.917762 -0.857004 -0.805669 -0.725412 -0.636746 -0.579531 -0.528384 -0.504857 -0.444897 -0.436881 -0.427238 -0.382961 -0.356545 -0.317860 -0.313664 -0.235130 -0.221673 -0.211397 -0.200715 -0.066433 -0.029645 0.010840 0.019981 0.051640 0.085378 0.093486 0.108412 0.136628 0.174313 0.175785 0.226400 0.254196 0.269552 0.289063 0.295986 0.312508 0.342439 0.353990 0.367209 0.385877 0.439222 0.450771 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5.13753 5.20936 7.37801 22.36615 22.45284 22.57092 31.42246 31.49536 31.51270 191.61900 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 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 -88.08436 -14.05119 -14.00642 -13.98465 -10.01502 -9.99281 -9.95462 -7.68506 -5.70821 -5.70384 -5.69434 -0.91776 -0.85700 -0.80567 -0.72541 -0.63675 -0.57953 -0.52838 -0.50486 -0.44490 -0.43688 -0.42724 -0.38296 -0.35654 -0.31786 -0.31366 -0.23513 -0.22167 -0.21140 -0.20072 -0.06643 -0.02965 0.01084 0.01998 0.05164 0.08538 0.09349 0.10841 0.13663 0.17431 0.17578 0.22640 0.25420 0.26955 0.28906 0.29599 0.31251 0.34244 0.35399 0.36721 0.38588 0.43922 0.45077 0.47440 0.48431 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-0.02860 0.04342 -0.00193 -0.02369 -0.01401 -0.00597 -0.02239 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 0.74109 1.22728 0.97851 1.00798 1.08130 0.85331 1.78869 1.79437 1.81102 0.21283 0.21186 0.20957 0.57013 0.64030 0.85254 0.35160 0.58619 0.96549 1.15970 0.83042 0.88495 0.71849 0.90454 1.11323 0.93126 -0.10095 0.25935 0.30395 1.15907 0.83137 0.82250 0.72680 0.96357 0.99730 1.19214 0.16284 0.20922 0.52557 1.15978 0.83043 0.89106 0.75477 0.92720 1.10091 0.89914 0.04962 0.27370 0.33353 1.17427 0.81424 0.71599 0.80159 0.84524 0.86852 0.96112 0.16274 0.13316 0.29116 1.17452 0.81425 0.78673 0.23218 0.86276 0.89558 0.75258 -0.05703 0.13921 0.16071 1.17474 0.81406 0.78591 0.48032 0.89604 0.79111 0.77243 0.01229 0.29894 0.23801 0.50449 0.21242 0.50448 0.21231 0.49173 0.17925 0.48417 0.16841 0.49956 0.25027 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S N N N C C C H H H H H 0.115937 -0.004928 -0.590389 -0.220134 -0.768037 0.238506 -0.263864 0.283090 0.283207 0.329016 0.347425 0.250172 0.00000 2.15984909e+00 -7.47887295e-01 -2.43644438e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4898 -1.9009 -0.0006 5.8096 -33.8679 -53.7364 -50.6799 3.5025 -0.0003 -0.0060 12.2268 -7.6417 -4.5852 3.5025 -0.0003 -0.0060 37.0835 44.2534 0.1553 28.5086 9.4191 0.0250 5.6297 13.4015 0.0511 0.0213 -490.8365 -455.8598 -61.5986 20.6658 -0.0139 -8.6209 -0.2503 -0.0235 -0.2627 -188.6161 -134.0142 -86.7565 -0.0736 0.0046 -14.0688 0 -679.1834393 4.999E-9 5.818E-4 9.0903507,-5.6813897,-3.408961,2.6040457,-0.0002464,-0.0044265 C01 [X(C3H5N3S1)] 2.1598491 -0.7478873 -0.0002436 @ 0.000513891 0.000357176 0.000014948 -0.001002731 -0.000952408 0.000015483 -0.000726313 -0.000139125 0.000004482 -0.000862717 0.000588004 0.000010304 -0.001338592 -0.000853195 0.000006785 0.001026354 0.001147504 0.000006997 0.001745570 0.000121070 -0.000047505 0.000291427 -0.000051102 -0.000048614 0.000301419 -0.000055702 0.000038669 0.000081366 -0.000005876 -0.000002605 0.000167620 0.000022646 -0.000001939 -0.000197295 -0.000178991 0.000002994 110.1172 AuxInfo=1/0/N:5,6,7,3,4,2,1/CRV:2.3,3.3,5.2,6.2/rA:12SN2NN2CC3C3HHHHH/rB:;;;s1;s2s3s5;s1s2s4;s5;s5;s3;s3;s4;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000152818 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H5N3S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.1172 0 1 AuxInfo=1/0/N:5,6,7,3,4,2,1/CRV:2.3,3.3,5.2,6.2/rA:12SN2NN2CC3C3HHHHH/rB:;;;s1;s2s3s5;s1s2s4;s5;s5;s3;s3;s4;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1114.inp" -scrdir="/scratch/" chk=000152818-Freq.chk nprocshared=8 mem=21GB #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 000152818 1 2 3 4 5 6 7 8 9 10 11 12 32 14 14 14 12 12 12 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 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 (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| 0.001771 0.000582 0.003701 0.001744 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.045947e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 343.6771812714 88 200 88 30 30 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 110.1172 AuxInfo=1/0/N:5,6,7,3,4,2,1/CRV:2.3,3.3,5.2,6.2/rA:12SN2NN2CC3C3HHHHH/rB:;;;s1;s2s3s5;s1s2s4;s5;s5;s3;s3;s4;/rC:;;;;;;;;;;;; 0.000000 2.782326 0.000000 4.028063 2.341041 0.000000 2.920497 2.386293 4.714777 0.000000 1.871523 2.482943 2.493963 3.975987 0.000000 2.712653 1.319334 1.370826 3.516115 1.533547 0.000000 1.979573 1.400199 3.583003 1.288758 2.702913 2.297422 0.000000 2.476504 3.201380 2.818822 4.690633 1.102933 2.184793 3.454669 0.000000 2.476349 3.200343 2.819440 4.688824 1.102951 2.184595 3.453169 1.804697 0.000000 4.455325 3.265328 1.016288 5.590203 2.676329 2.092771 4.389946 2.758769 2.760182 0.000000 4.768492 2.546509 1.019181 4.889303 3.423036 2.061697 3.930074 3.773606 3.773822 1.760346 0.000000 2.966712 3.284422 5.551858 1.033308 4.416141 4.268183 1.973905 5.088831 5.087022 6.360809 5.825971 0.000000 C3H5N3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 110.1172 AuxInfo=1/0/N:5,6,7,3,4,2,1/CRV:2.3,3.3,5.2,6.2/rA:12SN2NN2CC3C3HHHHH/rB:;;;s1;s2s3s5;s1s2s4;s5;s5;s3;s3;s4;/rC:;;;;;;;;;;;; 3.5685887 1.9562603 1.2740360 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= 1596 NPrTT= 7911 LenC2= 1544 LenP2D= 5625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 4.48D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 86 86 86 86 86 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -679.009581178281 -678.726478070050 0.283103108230 -679.124816101689 -0.398338031638 -679.153727700792 -0.028911599103 -679.180603286386 -0.026875585594 -679.183117880685 -0.002514594299 -679.183420688639 -0.000302807955 -679.183474030478 -0.000053341839 -679.183477868889 -0.000003838411 -679.183478271348 -0.000000402459 -679.183441266657 0.000037004691 -679.183441284828 -0.000000018171 -679.183441167105 0.000000117724 -679.183441389933 -0.000000222829 -679.183441390780 -0.000000000847 -679.183441390864 -0.000000000084 -679.183441390896 -0.000000000032 -679.183441390901 -0.000000000005 -679.183441391 18 6.768165334344e+02 -2.289055189200e+03 5.893780331037e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623702. IVT= 43182 IEndB= 43182 NGot= 2818572288 MDV= 2810859621 LenX= 2810859621 LenY= 2810851436 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= 3916 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 2818572076 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8595895. 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 4.46D-15 2.56D-09 XBig12= 2.69D+02 1.30D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.46D-15 2.56D-09 XBig12= 5.79D+01 1.95D+00. 36 vectors produced by pass 2 Test12= 4.46D-15 2.56D-09 XBig12= 5.28D-01 1.34D-01. 36 vectors produced by pass 3 Test12= 4.46D-15 2.56D-09 XBig12= 7.34D-04 4.47D-03. 27 vectors produced by pass 4 Test12= 4.46D-15 2.56D-09 XBig12= 1.20D-07 5.10D-05. 7 vectors produced by pass 5 Test12= 4.46D-15 2.56D-09 XBig12= 1.18D-11 5.91D-07. 2 vectors produced by pass 6 Test12= 4.46D-15 2.56D-09 XBig12= 1.15D-15 9.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 180 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.157 -10.671 78.746 -0.002 -0.002 32.054 232.239 -49.711 179.861 -0.004 -0.014 47.103 (Enter /mnt/data/applications/G09/g09/l716.exe) PT127.800S 2017-08-30T16:18:22.000+02:00 -88.08439 -14.05118 -14.00642 -13.98465 -10.01501 -9.99281 -9.95463 -7.68509 -5.70824 -5.70386 -5.69436 -0.91776 -0.85700 -0.80567 -0.72541 -0.63675 -0.57953 -0.52838 -0.50485 -0.44490 -0.43688 -0.42724 -0.38296 -0.35654 -0.31786 -0.31366 -0.23513 -0.22167 -0.21140 -0.20073 -0.06643 -0.02965 0.01084 0.01998 0.05164 0.08538 0.09348 0.10842 0.13663 0.17431 0.17579 0.22640 0.25416 0.26956 0.28906 0.29596 0.31251 0.34241 0.35400 0.36720 0.38587 0.43921 0.45077 0.47440 0.48431 0.48749 0.56189 0.56685 0.58081 0.59554 0.60859 0.62777 0.65346 0.70561 0.76962 0.81039 0.84662 0.88036 0.91390 0.92543 0.95787 1.06285 1.07174 1.18928 1.29639 1.37753 1.39086 5.12313 5.13752 5.20935 7.37799 22.36615 22.45284 22.57093 31.42247 31.49536 31.51270 191.61898 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S N N N C C C H H H H H 0.116111 -0.004941 -0.590392 -0.220146 -0.768172 0.238533 -0.263938 0.283115 0.283232 0.329009 0.347421 0.250167 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S N N N C C C 0.116111 -0.004941 0.086038 0.030021 -0.201825 0.238533 -0.263938 0.00000 -2.02034465e+00 1.06853070e+00 7.61747664e-04 1.06156756e+02 -1.06709285e+01 7.87458626e+01 -1.86509298e-03 -1.56161371e-03 3.20544723e+01 -8.1280 -0.0030 -0.0024 0.0021 8.6954 10.6246 106.6434 176.8969 305.1880 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 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 106.6308 176.8926 305.1878 356.9220 415.0566 466.6145 500.4122 558.0953 597.0684 600.2567 613.1053 746.3757 770.6548 839.3723 901.0589 926.7058 1066.7667 1108.6533 1166.5260 1219.4250 1384.5119 1429.2710 1595.7896 1637.3175 1678.4723 3023.0784 3090.6621 3436.0980 3541.9324 3694.1375 2.9671 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