Gaussian 09 GINC-KIMIK2073 CBGUSER 000265465 EM64L-G09RevD.01 5-Mar-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 98.1065 0 1 AuxInfo=1/0/N:6,5,2,3,4,1/CRV:1.3,2.3,4.2,5.2/rA:9SNN2N2C3C3HHH/rB:;;s1s3;s2s3;s1s5;s6;s2;s2;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6226.inp" -scrdir="/scratch/" chk=000265465.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 000265465 1 2 3 4 5 6 7 8 9 32 14 14 14 12 12 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 1 1 1 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 1 1 2 2 2 3 3 5 6 4 6 5 8 9 4 5 6 7 1.7597 1.7239 1.3756 1.0045 1.0007 1.2448 1.4606 1.3777 1.0728 estimate D2E/DX2|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 4 5 5 8 4 1 2 2 3 1 1 5 1 2 2 2 3 4 5 5 5 6 6 6 6 8 9 9 5 3 3 6 6 5 7 7 91.7038 120.4412 120.6197 118.9391 114.5764 112.323 118.4824 129.4691 112.0485 109.3483 122.4865 128.1652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 8 8 9 9 5 4 4 2 2 3 3 1 1 1 2 2 2 2 3 3 3 5 5 5 5 4 6 6 5 5 5 5 4 5 5 6 6 6 6 3 5 7 3 6 3 6 1 2 6 1 7 1 7 -0.0014 0.0214 179.9945 0.0254 -179.9986 179.9929 -0.0311 -0.0187 -179.984 0.036 179.988 0.0169 -0.0347 179.9942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 100 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 9 9 9 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= 1081 NPrTT= 5387 LenC2= 1052 LenP2D= 3987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 4.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01605 0.01762 0.02014 0.02014 0.02063 0.02131 0.04629 0.14998 0.16026 0.16096 0.21796 0.27013 0.30137 0.34002 0.37217 0.42994 0.47067 0.48292 0.50658 0.51865 0.66942 RFO step: Lambda=-5.67051477D-06. 1 2 3 0.00185521 0.00000307 0.00000000 0.00000313 0.00000110 0.00000110 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 3.74773 3.33314 2.62086 1.91861 1.91490 2.42993 2.65984 2.64756 2.05558 1.52090 2.07542 2.11645 2.09132 2.08200 1.87384 2.05943 2.25312 1.97064 1.97739 2.10524 2.20056 -0.00088 0.00060 -3.14126 0.00005 -3.14159 -3.14152 0.00003 0.00098 3.14098 -0.00058 3.14140 0.00009 -0.00023 -3.14154 0.00016 0.00090 -0.00037 0.00022 0.00036 -0.00036 0.00084 -0.00007 0.00028 -0.00006 -0.00006 0.00008 -0.00003 0.00018 0.00010 -0.00045 0.00067 -0.00021 0.00000 0.00021 -0.00021 0.00005 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00210 -0.00009 -0.00055 0.00005 0.00028 -0.00278 0.00198 -0.00019 0.00028 -0.00050 0.00078 -0.00046 -0.00032 0.00134 -0.00034 -0.00015 0.00160 -0.00144 0.00094 0.00116 -0.00210 -0.00052 0.00031 0.00020 0.00003 0.00004 0.00004 0.00005 0.00064 -0.00043 -0.00044 -0.00006 0.00006 -0.00005 0.00007 -0.00010 0.00241 -0.00043 0.00031 0.00041 0.00047 0.00107 -0.00022 0.00042 -0.00019 -0.00083 0.00090 -0.00008 -0.00025 0.00050 -0.00196 0.00181 0.00015 -0.00020 0.00050 -0.00030 0.00404 -0.00295 -0.00142 -0.00052 -0.00019 -0.00048 -0.00015 -0.00432 0.00257 0.00230 0.00110 -0.00053 0.00141 -0.00021 0.00200 0.00232 -0.00098 0.00036 0.00069 -0.00231 0.00305 -0.00041 0.00070 -0.00069 -0.00005 0.00044 -0.00039 0.00109 0.00015 -0.00212 0.00341 -0.00129 0.00074 0.00166 -0.00240 0.00352 -0.00264 -0.00122 -0.00048 -0.00014 -0.00044 -0.00010 -0.00368 0.00214 0.00186 0.00104 -0.00047 0.00136 -0.00014 3.74973 3.33546 2.61988 1.91897 1.91559 2.42762 2.66289 2.64715 2.05628 1.52021 2.07538 2.11689 2.09092 2.08310 1.87399 2.05731 2.25653 1.96935 1.97813 2.10690 2.19816 0.00264 -0.00204 3.14070 -0.00044 3.14145 3.14122 -0.00007 -0.00270 -3.14006 0.00128 -3.14075 -0.00038 0.00113 3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000896 0.000288 0.004324 0.001855 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.985795e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 2 2 2 3 3 5 6 4 6 5 8 9 4 5 6 7 1.9832 1.7638 1.3869 1.0153 1.0133 1.2859 1.4075 1.401 1.0878 -DE/DX = 0.0002|-DE/DX = 0.0009|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = 0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 4 5 5 8 4 1 2 2 3 1 1 5 1 2 2 2 3 4 5 5 5 6 6 6 6 8 9 9 5 3 3 6 6 5 7 7 87.1413 118.9129 121.2635 119.8236 119.29 107.3632 117.9965 129.0941 112.9094 113.296 120.6212 126.0828 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 6 4 4 8 8 9 9 5 4 4 2 2 3 1 1 1 2 2 2 2 3 3 3 5 5 5 4 6 6 5 5 5 5 4 5 5 6 6 6 3 5 7 3 6 3 6 1 2 6 1 7 1 -0.0501 0.0342 180.0189 0.0026 180.0002 180.004 0.0016 0.0561 -180.035 -0.033 -180.0111 0.0053 -0.0133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 98.1065 AuxInfo=1/0/N:6,5,2,3,4,1/CRV:1.3,2.3,4.2,5.2/rA:9SNN2N2C3C3HHH/rB:;;s1s3;s2s3;s1s5;s6;s2;s2;/rC:;;;;;;;;; 0.000000 3.898495 0.000000 2.511954 2.437665 0.000000 1.759691 3.524305 1.244768 0.000000 2.538367 1.375618 1.460643 2.279319 0.000000 1.723859 2.489905 2.354193 2.499718 1.377666 0.000000 2.471683 2.923191 3.395665 3.553845 2.208044 1.072811 0.000000 4.578364 1.004507 2.614717 3.837473 2.074022 3.367838 3.907554 0.000000 4.397101 1.000733 3.356696 4.343486 2.072710 2.768462 2.823235 1.727233 0.000000 7.3436664 2.6076373 1.9243327 -9.93428 -7.73673 -5.75886 -5.75327 -5.74816 -1.00768 -0.86219 -0.77209 -0.70459 -0.58465 -0.54639 -0.49768 -0.47593 -0.42189 -0.41101 -0.35653 -0.31334 -0.30323 -0.27899 -0.21735 -0.19148 -0.07886 -0.03194 0.00882 0.03711 0.07915 0.10330 0.12728 0.17306 0.19539 0.27675 0.27811 0.29672 0.31581 0.34994 0.35136 0.37474 0.43133 0.43673 0.44720 0.45123 0.48406 0.52734 0.53589 0.55953 0.57211 0.58490 0.62441 0.66234 0.73025 0.73499 0.82355 0.91766 0.92967 1.02938 1.14268 1.20693 1.35502 1.41211 5.05852 5.09962 5.15025 7.26326 22.30629 22.62443 31.30501 31.46457 31.54076 191.49684 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 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 -88.13288 -14.06235 -14.05274 -14.02535 -9.99297 -9.93428 -7.73673 -5.75886 -5.75327 -5.74816 -1.00768 -0.86219 -0.77209 -0.70459 -0.58465 -0.54639 -0.49768 -0.47593 -0.42189 -0.41101 -0.35653 -0.31334 -0.30323 -0.27899 -0.21735 -0.19148 -0.07886 -0.03194 0.00882 0.03711 0.07915 0.10330 0.12728 0.17306 0.19539 0.27675 0.27811 0.29672 0.31581 0.34994 0.35136 0.37474 0.43133 0.43673 0.44720 0.45123 0.48406 0.52734 0.53589 0.55953 0.57211 0.58490 0.62441 0.66234 0.73025 0.73499 0.82355 0.91766 0.92967 1.02938 1.14268 1.20693 1.35502 1.41211 5.05852 5.09962 5.15025 7.26326 22.30629 22.62443 31.30501 31.46457 31.54076 191.49684 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11460 -0.00015 0.00182 0.00000 0.00689 -0.00111 0.02268 -0.01258 0.01264 0.00309 -0.00453 -0.01096 0.00324 0.00000 0.01269 0.00000 0.00605 0.00000 0.00364 0.00000 0.00000 0.00392 -0.00001 0.01035 -0.00861 -0.00532 -0.00555 0.00429 0.00143 0.00000 -0.00018 -0.00026 0.00644 0.00009 0.00547 0.00474 0.00025 -0.00946 0.00002 -0.01427 0.00316 0.00000 0.00073 0.00000 0.00000 0.00220 0.00041 0.00134 -0.01939 -0.00882 0.00252 -0.00389 0.00394 -0.00070 0.00344 0.00398 0.00398 0.00034 0.00000 -0.00285 0.00165 0.10875 -0.00101 -0.00040 -0.00056 -0.00012 -0.00013 -1.52034 0.67075 0.00001 0.00001 0.00001 0.00001 0.00002 -0.32335 -0.00043 0.00520 0.00000 0.02046 -0.00329 0.06784 -0.03770 0.03795 0.00930 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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 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S 0.74114 1.22722 0.97870 1.00712 1.12157 0.80554 1.79786 1.79140 1.80580 0.20988 0.21132 0.20946 0.70680 0.61967 0.79668 0.41451 0.30932 0.82080 1.15896 0.83151 0.81322 0.71230 0.94378 0.99956 1.24100 0.17141 0.20001 0.55397 1.15994 0.83005 0.91450 0.74693 0.90763 1.08407 0.88202 -0.01629 0.27255 0.27311 1.16033 0.82963 0.93484 0.91332 0.99671 0.91952 0.86125 0.15761 0.21492 0.30729 1.17448 0.81431 0.78454 0.19056 0.85523 0.85050 0.83989 -0.06571 0.06268 0.19444 1.17416 0.81439 0.74482 0.61693 0.85363 0.96036 0.88829 0.10039 0.22803 0.32599 0.50679 0.18982 0.49229 0.17306 0.49875 0.18091 3.6885 -2.9756 0.0013 4.7391 -35.3756 -41.8038 -44.0770 0.9620 0.0023 0.0006 5.0432 -1.3849 -3.6582 0.9620 0.0023 0.0006 59.3436 4.7746 0.0054 19.2030 4.0633 0.0082 6.6936 8.7537 0.0018 0.0004 -438.2036 -222.8117 -47.7435 -23.2034 0.0332 -23.6859 0.0073 0.0219 0.0022 -116.0099 -102.7882 -49.8525 0.0004 0.0087 -9.0657 0 0 0 0 0 0 0 0 0 98.1065 AuxInfo=1/0/N:6,5,2,3,4,1/CRV:1.3,2.3,4.2,5.2/rA:9SNN2N2C3C3HHH/rB:;;s1s3;s2s3;s1s5;s6;s2;s2;/rC:;;;;;;;;; 0.000000 4.013772 0.000000 2.666207 2.395273 0.000000 1.983215 3.567565 1.285866 0.000000 2.651144 1.386902 1.407528 2.324972 0.000000 1.763823 2.517339 2.340794 2.587527 1.401031 0.000000 2.499770 2.922916 3.382191 3.664936 2.222891 1.087767 0.000000 4.702713 1.015285 2.563064 3.843170 2.077469 3.395507 3.915588 0.000000 4.500931 1.013321 3.327278 4.411729 2.099767 2.805008 2.821371 1.755260 0.000000 6.8248463 2.4647747 1.8108068 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= 74 74 74 74 74 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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= 1081 NPrTT= 5387 LenC2= 1051 LenP2D= 3964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 4.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 73 73 73 73 73 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -639.752382202737 -639.712365417974 0.040016784764 -639.814964184511 -0.102598766538 -639.825057031761 -0.010092847249 -639.875784853731 -0.050727821970 -639.878470677892 -0.002685824161 -639.879103277436 -0.000632599544 -639.879117560220 -0.000014282784 -639.879118616385 -0.000001056165 -639.879176462270 -0.000057845885 -639.879176526401 -0.000000064131 -639.879176486934 0.000000039467 -639.879176534157 -0.000000047223 -639.879176535329 -0.000000001172 -639.879176535446 -0.000000000117 -639.879176535537 -0.000000000092 -639.879176535536 0.000000000001 -639.879176535539 -0.000000000003 -639.879176536 18 6.382997817452e+02 -2.061580073054e+03 5.078977939697e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4781916. IVT= 35884 IEndB= 35884 NGot= 402653184 MDV= 398765601 LenX= 398765601 LenY= 398759684 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.45117458e+00 -1.17069821e+00 5.20078090e-04 1 2 3 4 5 6 7 8 9 16 7 7 7 6 6 1 1 1 -0.048473048 -0.039915832 -0.000000026 -0.004792168 0.001937256 0.000000778 0.085125414 -0.003051892 0.000031887 -0.062413183 0.031525475 -0.000003057 0.005282584 0.022627556 -0.000064237 0.013157079 -0.004567316 0.000034419 0.002480615 -0.008523984 -0.000000208 0.002190327 0.010312749 -0.000001146 0.007442380 -0.010344013 0.000001589 0.085125414 0.025240162 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -639.893920048609 -639.893936674897 -0.000016626288 -639.893894833163 0.000041841733 -639.893938403064 -0.000043569901 -639.893941258741 -0.000002855677 -639.893941612399 -0.000000353658 -639.893941630395 -0.000000017996 -639.893941630742 -0.000000000347 -639.893941630805 -0.000000000064 -639.893941630813 -0.000000000007 -639.893941630822 -0.000000000010 -639.893941631 11 6.377817009093e+02 -2.044753192581e+03 4.999026874676e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4781916. IVT= 35884 IEndB= 35884 NGot= 402653184 MDV= 398765601 LenX= 398765601 LenY= 398759684 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= 2775 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 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 -88.123406 -14.077887 -14.062499 -14.028412 -10.001755 -9.944480 -7.723484 -5.744967 -5.741079 -5.735900 -0.978233 -0.858857 -0.749319 -0.698948 -0.590903 -0.526216 -0.494580 -0.473142 -0.406584 -0.402125 -0.353343 -0.310418 -0.303796 -0.273585 -0.234232 -0.189217 -0.098818 -0.074262 0.008650 0.023177 0.066837 0.097967 0.127299 0.169733 0.185799 0.254308 0.274594 0.277556 0.318641 0.349452 0.350326 0.394073 0.421481 0.433232 0.444603 0.444760 0.473844 0.524727 0.533524 0.565597 0.572063 0.585687 0.621830 0.654305 0.719923 0.747456 0.811578 0.912206 0.914313 1.034966 1.129835 1.185777 1.330569 1.413028 5.070947 5.107334 5.142648 7.279226 22.300286 22.605263 31.302835 31.458347 31.501612 191.506481 121.096210 22.048651 22.044652 22.047312 15.958620 15.955136 18.393795 17.457223 17.461554 17.470883 2.075777 1.957425 2.019599 2.164492 1.868569 1.776601 1.381066 1.725607 1.639768 1.309231 2.018109 1.857646 1.537082 1.658197 2.223941 1.743704 2.071405 2.378428 1.966130 1.941219 1.733250 1.334638 1.373712 2.128719 1.439989 1.883585 1.494577 1.359667 1.569471 1.443219 1.271998 3.030722 2.358963 2.321906 2.729747 2.152856 2.800831 2.121087 2.234468 2.379733 2.042045 2.275164 2.707941 2.038396 2.575341 2.836916 2.684184 2.966873 3.167800 2.589323 3.664041 2.714014 3.780097 3.854278 13.837710 13.886248 13.863938 29.677801 57.405362 57.393689 80.096022 80.066694 80.051968 495.074455 6.377817009093D+02 PT170S Mon Mar 5 04:41:37 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 S N N N C C H H H 0.425209 -0.625712 -0.054520 -0.295444 0.299067 -0.706982 0.303392 0.334646 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-0.01634 0.00994 -0.01269 -0.03159 0.04754 0.03152 0.01086 -0.11058 0.00001 -0.03196 0.16921 0.00039 -0.00003 0.02147 -0.00002 0.00005 0.23507 -0.00026 -0.16987 -0.27774 -0.28827 0.79099 -0.17869 1.10208 0.85240 1.31749 0.00132 2.11144 -0.01014 -1.89981 -0.08632 0.50228 -0.95987 0.08311 -0.00629 0.69899 0.00042 0.04368 -0.00049 -0.00150 -1.85088 1.51846 -1.19761 -0.62952 -0.38550 0.35158 -1.30904 -0.09928 0.97045 1.04752 3.75622 -0.01132 1.76778 0.00011 0.03471 -0.16816 -0.22640 -0.07628 -0.01841 0.06086 -0.08799 0.10252 -0.04592 -0.00002 -0.00009 0.00008 0.00021 0.00011 -0.00019 -0.00025 0.00002 -0.00011 0.00000 0.01238 0.10494 -0.04562 0.07118 0.07416 0.13154 0.08497 0.20911 0.03166 0.00002 0.06650 0.00833 0.00002 -0.00002 0.01022 -0.00002 -0.00003 -0.03604 0.00004 -0.08408 0.05610 0.13080 0.03638 -0.09145 -0.06724 -0.03525 -0.03240 -0.00004 -0.08982 -0.00046 -0.07214 -0.03429 0.10883 -0.14838 -0.17789 0.01205 0.03134 -0.00007 0.01942 -0.00001 0.00006 0.04680 0.11050 0.08367 -0.12185 -0.07758 0.51800 0.11381 -0.66046 -0.90099 -0.35522 0.21343 -0.59929 0.35699 0.00000 0.01497 -0.00019 0.02385 0.00258 0.00926 0.00031 -0.01346 -0.00290 0.00412 0.00008 0.00085 0.00044 0.00029 0.00048 0.00109 0.00127 -0.00027 0.00040 0.00000 0.00253 0.01164 -0.01809 0.00926 0.02969 0.06682 0.04141 0.10873 0.01133 0.00003 0.06944 0.00845 0.00002 -0.00003 0.04915 -0.00006 -0.00020 -0.20632 0.00032 -0.48564 0.57954 1.68407 0.88172 -0.65359 0.31270 -0.44442 -0.71713 -0.00064 -0.52055 -0.00188 -0.27099 -0.29316 0.00151 -0.30012 -0.24218 0.01624 -0.06762 -0.00051 0.09012 -0.00004 0.00018 0.34417 0.06203 0.22383 -1.29616 -0.49286 -2.01400 -0.87895 1.20921 0.33482 -0.09377 -0.10954 0.28695 -0.66128 -0.00002 -0.04265 0.01516 -0.09233 -0.04146 -0.02973 -0.05849 -0.00486 -0.00920 -0.01794 -0.00002 -0.00017 -0.00024 0.00018 -0.00019 -0.00004 -0.00026 0.00004 -0.00012 0.00000 0.00997 0.10678 -0.03712 0.09153 -0.04800 0.09673 -0.19978 -0.13857 -0.07016 0.00000 -0.01454 -0.03590 -0.00006 0.00003 -0.01355 0.00002 0.00003 0.01003 0.00007 -0.05280 0.13285 -0.08646 0.00062 0.01410 0.04171 -0.07023 -0.15862 -0.00010 0.03889 -0.00002 0.00473 -0.05418 -0.09957 -0.20050 -0.11107 0.00745 -0.14610 0.00011 -0.03290 0.00005 -0.00018 -0.04188 0.10566 0.15496 -0.10346 -0.15794 -0.19021 0.31162 -0.87540 0.88160 -0.04760 -0.21813 -0.04701 0.60047 0.00001 0.01381 -0.00227 0.02229 0.00895 -0.00396 0.01231 -0.00905 0.01387 0.00391 0.00013 0.00034 0.00006 0.00048 -0.00052 0.00048 0.00189 -0.00019 0.00044 0.00000 -0.00962 0.01119 -0.00527 0.01855 -0.02404 0.04995 -0.11634 -0.07882 -0.07260 0.00000 -0.00945 -0.03631 -0.00006 0.00005 -0.02174 0.00004 0.00010 0.04973 0.00050 -0.70709 1.13944 -1.53110 0.04006 -0.72671 -0.46337 -0.15381 -0.91246 -0.00058 0.09084 -0.00207 -0.34278 0.00207 0.11098 -0.59687 -0.41428 0.02807 -0.04962 0.00076 -0.16363 -0.00012 -0.00038 -0.31126 0.10434 -0.25742 1.08216 0.39744 2.19685 -0.49558 1.75728 0.33171 -0.01172 -0.06626 0.61172 -0.38813 0.00004 -0.04931 0.01164 -0.14372 0.00101 -0.02785 -0.02840 -0.01140 0.02376 -0.02821 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 H 1S 2S 8 H 1S 2S 9 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 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S 0.74116 1.22718 0.97940 1.00714 1.11349 0.85834 1.79479 1.79297 1.80470 0.21099 0.21161 0.21036 0.65793 0.62651 0.77176 0.40776 0.46732 0.84372 1.15898 0.83151 0.81112 0.72627 0.93436 0.99164 1.24386 0.17308 0.21145 0.55942 1.15986 0.83020 0.90684 0.72552 0.92397 1.07761 0.88786 -0.02896 0.26999 0.29227 1.16075 0.82932 0.96501 0.95543 0.93728 0.82310 0.85781 0.12269 0.25234 0.30736 1.17446 0.81436 0.78503 0.17638 0.85155 0.84245 0.85494 -0.08413 0.04228 0.19001 1.17429 0.81438 0.74489 0.64439 0.84260 0.94425 0.85449 0.10383 0.22969 0.32144 0.50274 0.20908 0.48749 0.17695 0.49176 0.18536 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 S N N N C C H H H 0.272873 -0.641692 -0.045148 -0.211084 0.352691 -0.674248 0.288176 0.335552 0.322881 0.00000 1.55748818e+00 -9.86944056e-01 1.82723707e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9587 -2.5086 0.0005 4.6866 -35.6461 -41.4182 -44.5572 0.4002 -0.0021 0.0007 4.8944 -0.8777 -4.0167 0.4002 -0.0021 0.0007 61.6252 9.0430 -0.0004 20.9311 5.6045 0.0016 8.0779 9.6692 0.0001 0.0021 -460.9459 -242.0303 -48.6466 -33.8368 -0.0023 -34.3260 0.0091 0.0087 0.0075 -123.7728 -108.3066 -53.3870 0.0079 -0.0027 -12.2161 0 -639.8939416 4.363E-9 4.894E-4 3.6388716,-0.6525328,-2.9863388,0.2975635,-0.0015354,0.0005137 C01 [X(C2H3N3S1)] 1.5574882 -0.9869441 0.0001827 @ -0.000946389 0.000086067 -0.000056666 -0.000725981 0.000409858 0.000003656 -0.000781717 0.000681615 -0.000083184 0.000438704 0.000184963 0.000090752 0.001103302 -0.001370809 0.000012255 0.000290399 0.000249451 0.000033189 0.000289168 -0.000199217 0.000000642 0.000078656 0.000213275 -0.000005779 0.000253859 -0.000255203 0.000005134 98.1065 AuxInfo=1/0/N:6,5,2,3,4,1/CRV:1.3,2.3,4.2,5.2/rA:9SNN2N2C3C3HHH/rB:;;s1s3;s2s3;s1s5;s6;s2;s2;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000265465 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C2H3N3S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 98.1065 0 1 AuxInfo=1/0/N:6,5,2,3,4,1/CRV:1.3,2.3,4.2,5.2/rA:9SNN2N2C3C3HHH/rB:;;s1s3;s2s3;s1s5;s6;s2;s2;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27516.inp" -scrdir="/scratch/" chk=000265465-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 000265465 1 2 3 4 5 6 7 8 9 32 14 14 14 12 12 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 1 1 1 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| 0.001360 0.000500 0.007812 0.003447 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.861967e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 267.1748438377 74 168 74 26 26 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 98.1065 AuxInfo=1/0/N:6,5,2,3,4,1/CRV:1.3,2.3,4.2,5.2/rA:9SNN2N2C3C3HHH/rB:;;s1s3;s2s3;s1s5;s6;s2;s2;/rC:;;;;;;;;; 0.000000 4.013773 0.000000 2.666208 2.395273 0.000000 1.983215 3.567565 1.285866 0.000000 2.651144 1.386902 1.407528 2.324972 0.000000 1.763823 2.517339 2.340794 2.587528 1.401030 0.000000 2.499769 2.922916 3.382191 3.664935 2.222891 1.087766 0.000000 4.702713 1.015285 2.563064 3.843169 2.077469 3.395508 3.915588 0.000000 4.500932 1.013320 3.327277 4.411729 2.099768 2.805008 2.821371 1.755261 0.000000 C2H3N3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 98.1065 AuxInfo=1/0/N:6,5,2,3,4,1/CRV:1.3,2.3,4.2,5.2/rA:9SNN2N2C3C3HHH/rB:;;s1s3;s2s3;s1s5;s6;s2;s2;/rC:;;;;;;;;; 6.8248452 2.4647743 1.8108065 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= 1081 NPrTT= 5387 LenC2= 1051 LenP2D= 3964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 4.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 74 74 74 74 74 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -639.782434134817 -639.812469677101 -0.030035542285 -639.802069052839 0.010400624263 -639.684270294387 0.117798758452 -639.684246812012 0.000023482375 -639.747230208441 -0.062983396429 -639.863680307007 -0.116450098566 -639.684999150718 0.178681156288 -639.870154293546 -0.185155142828 -639.870607909103 -0.000453615557 -639.890099578497 -0.019491669394 -639.893876584098 -0.003777005601 -639.893937636579 -0.000061052481 -639.893940711476 -0.000003074897 -639.893940948204 -0.000000236728 -639.893940957708 -0.000000009504 -639.893940958755 -0.000000001047 -639.893940958892 -0.000000000137 -639.893940958892 0.000000000000 -639.893940959 19 6.377815663839e+02 -2.044752694991e+03 4.999023438102e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4782036. IVT= 36004 IEndB= 36004 NGot= 939524096 MDV= 935636393 LenX= 935636393 LenY= 935630476 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= 2775 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= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 939523928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4747259. 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.16D-15 3.33D-09 XBig12= 2.61D+02 1.06D+01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.16D-15 3.33D-09 XBig12= 1.99D+02 3.52D+00. 27 vectors produced by pass 2 Test12= 4.16D-15 3.33D-09 XBig12= 1.36D+00 2.73D-01. 27 vectors produced by pass 3 Test12= 4.16D-15 3.33D-09 XBig12= 2.41D-03 1.04D-02. 24 vectors produced by pass 4 Test12= 4.16D-15 3.33D-09 XBig12= 5.68D-07 1.24D-04. 6 vectors produced by pass 5 Test12= 4.16D-15 3.33D-09 XBig12= 3.79D-11 1.15D-06. 2 vectors produced by pass 6 Test12= 4.16D-15 3.33D-09 XBig12= 2.98D-15 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 140 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.518 -5.676 63.322 -0.003 0.002 23.574 209.863 -55.132 204.414 -0.007 0.019 33.095 (Enter /mnt/data/applications/G09/g09/l716.exe) PT99.100S Mon Mar 5 04:42:04 2018 -88.12343 -14.07789 -14.06250 -14.02841 -10.00176 -9.94448 -7.72350 -5.74499 -5.74110 -5.73592 -0.97824 -0.85886 -0.74932 -0.69895 -0.59091 -0.52622 -0.49458 -0.47314 -0.40659 -0.40213 -0.35334 -0.31042 -0.30380 -0.27359 -0.23424 -0.18922 -0.09882 -0.07427 0.00865 0.02317 0.06683 0.09797 0.12729 0.16974 0.18579 0.25433 0.27457 0.27751 0.31865 0.34947 0.35029 0.39407 0.42150 0.43326 0.44463 0.44475 0.47384 0.52475 0.53358 0.56560 0.57205 0.58572 0.62189 0.65438 0.71992 0.74745 0.81157 0.91219 0.91431 1.03497 1.12984 1.18576 1.33054 1.41299 5.07096 5.10737 5.14271 7.27923 22.30028 22.60526 31.30283 31.45835 31.50161 191.50646 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 S N N N C C H H H 0.272830 -0.641652 -0.045108 -0.211072 0.352634 -0.674226 0.288175 0.335547 0.322872 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 S N N N C C 0.272830 0.016767 -0.045108 -0.211072 0.352634 -0.386051 0.00000 -1.35799267e+00 -1.24726457e+00 -1.82733806e-04 8.15180777e+01 -5.67587564e+00 6.33224169e+01 -2.76526247e-03 2.12141391e-03 2.35738105e+01 -24.1264 -14.3633 -3.3580 -0.0026 -0.0022 0.0019 195.9734 257.5871 314.5941 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 195.9618 257.5849 314.5924 331.7357 371.0724 456.3606 566.5862 658.2302 736.8159 737.0785 829.6499 901.9097 1019.3690 1164.3810 1319.2975 1378.3695 1566.7903 1618.8709 3242.4383 3588.3323 3736.1394 1.2478 4.2713 1.1119 4.6785 6.3304 5.0874 8.4970 4.8788 1.4918 9.2750 5.4279 3.6678 1.4857 1.6718 3.8772 9.6608 3.1407 1.4620 1.0938 1.0450 1.1051 0.0282 0.1670 0.0648 0.3033 0.5136 0.6243 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