Gaussian 09 GINC-KIMIK2019 CBGUSER 000214714 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 124.1206 0 1 AuxInfo=1/0/N:6,7,8,5,4,3,2,1/CRV:2.3,3.3,4.3,6.2/rA:14SON2NC3CC3C3HHHHHH/rB:;;s2;s3;s2s5;s1s5;s1s3;s6;s6;s7;s8;s4;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26871.inp" -scrdir="/scratch/" chk=000214714.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000214714 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 16 14 14 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 2 2 3 3 4 4 5 5 6 6 7 8 7 8 4 6 5 8 13 14 6 7 9 10 11 12 1.7338 1.774 1.4266 1.4708 1.4206 1.3096 1.0192 1.0192 1.4937 1.3666 1.107 1.107 1.0781 1.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 5 2 2 13 3 3 6 2 2 2 5 5 9 1 1 5 1 1 3 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 6 8 13 14 14 6 7 7 5 9 10 9 10 10 5 11 11 3 12 12 90.4859 107.3029 111.7713 103.1129 103.1141 107.6745 116.6486 115.329 128.0224 104.4063 109.1396 109.1371 112.257 112.2571 109.4665 109.6419 122.8417 127.5164 112.7719 121.5888 125.6393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 6 6 4 4 4 8 8 5 5 2 3 3 3 7 7 7 3 3 6 6 1 1 1 1 2 2 2 2 2 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 7 7 8 8 4 4 6 6 6 5 5 8 8 13 6 6 6 6 6 6 7 7 7 7 5 11 3 12 13 14 5 9 10 6 7 1 12 14 2 9 10 2 9 10 1 11 1 11 -0.0002 -179.9993 -0.0002 -179.9994 -124.0156 124.0 179.9789 59.7744 -59.8176 -179.9991 -0.0006 0.0004 179.9996 -108.5864 179.981 -61.9267 61.8916 -0.0173 118.075 -118.1067 0.0004 179.9995 179.9988 -0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 69 100 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 14 14 14 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= 2080 NPrTT= 10338 LenC2= 1965 LenP2D= 7054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.04D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00755 0.00850 0.00943 0.01414 0.01714 0.01789 0.02088 0.02207 0.04906 0.06595 0.07481 0.11119 0.12653 0.13711 0.14138 0.16005 0.16442 0.21411 0.22524 0.23918 0.24612 0.25519 0.28529 0.30578 0.32916 0.32920 0.33549 0.35063 0.35633 0.36296 0.41249 0.44079 0.44461 0.46539 0.50706 0.61242 RFO step: Lambda=-1.33413407D-05. 1 2 3 0.00231359 0.00000982 0.00000000 0.00001561 0.00001224 0.00001224 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 3.39063 3.44803 2.81681 2.78627 2.66412 2.49651 1.95618 1.95605 2.84587 2.61711 2.09286 2.09274 2.05313 2.05887 1.52069 1.87486 1.94917 1.82238 1.82275 1.91361 2.06195 2.01584 2.20539 1.87042 1.92262 1.92273 1.93265 1.93304 1.88285 1.93606 2.11968 2.22745 2.00302 2.09894 2.18123 0.00101 -3.14115 -0.00121 3.14145 -2.13451 2.13942 -3.14107 1.03835 -1.03676 3.14081 -0.00023 0.00106 3.14152 -1.94447 3.14070 -1.04510 1.04296 -0.00151 2.09587 -2.09926 -0.00070 3.14151 3.14150 0.00052 0.00000 0.00030 0.00178 -0.00046 -0.00068 -0.00103 0.00024 0.00027 0.00008 -0.00035 0.00006 0.00006 -0.00026 -0.00014 -0.00051 0.00033 0.00022 -0.00003 -0.00005 -0.00024 0.00017 -0.00014 -0.00002 -0.00009 0.00010 0.00011 -0.00003 -0.00005 -0.00004 0.00023 -0.00047 0.00024 0.00020 -0.00039 0.00018 -0.00005 -0.00001 0.00006 0.00000 -0.00016 0.00014 0.00000 0.00004 -0.00004 0.00001 0.00001 -0.00005 0.00001 0.00017 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00003 0.00000 0.00003 0.00000 0.00334 0.00317 0.00432 -0.00206 -0.00121 -0.00172 -0.00070 -0.00071 0.00106 -0.00142 0.00015 0.00011 -0.00029 -0.00017 -0.00028 -0.00104 0.00123 -0.00331 -0.00322 -0.00205 0.00097 0.00143 -0.00240 0.00076 0.00009 0.00017 0.00002 0.00010 -0.00113 -0.00128 -0.00113 0.00241 -0.00110 -0.00041 0.00151 0.00037 0.00008 -0.00043 -0.00003 -0.00344 0.00156 0.00006 -0.00048 0.00075 -0.00014 -0.00007 0.00037 -0.00005 0.00620 0.00003 0.00062 -0.00071 -0.00006 0.00053 -0.00080 -0.00027 0.00005 -0.00018 0.00013 -0.00047 0.00070 0.00342 -0.00063 -0.00134 -0.00093 0.00136 0.00147 -0.00050 0.00028 0.00021 0.00024 -0.00042 -0.00019 -0.00191 0.00049 0.00004 -0.00098 -0.00148 -0.00139 0.00051 -0.00132 0.00081 -0.00130 0.00172 0.00166 -0.00088 -0.00113 -0.00003 0.00190 -0.00286 0.00096 0.00129 -0.00236 0.00107 -0.00391 -0.00147 0.00461 0.00060 -0.00164 0.00089 -0.00009 0.00077 -0.00130 0.00132 0.00075 -0.00396 0.00027 0.00274 -0.00069 0.00009 -0.00125 -0.00005 0.00073 -0.00061 0.00277 0.00014 0.00214 -0.00049 0.00287 0.00386 0.00773 -0.00268 -0.00255 -0.00264 0.00067 0.00075 0.00056 -0.00114 0.00036 0.00036 -0.00071 -0.00036 -0.00219 -0.00056 0.00127 -0.00431 -0.00475 -0.00348 0.00148 0.00011 -0.00159 -0.00055 0.00181 0.00184 -0.00085 -0.00103 -0.00116 0.00062 -0.00399 0.00337 0.00019 -0.00277 0.00258 -0.00354 -0.00139 0.00417 0.00057 -0.00505 0.00242 -0.00003 0.00029 -0.00055 0.00118 0.00069 -0.00359 0.00022 0.00890 -0.00066 0.00071 -0.00196 -0.00011 0.00126 -0.00141 0.00250 0.00018 0.00197 -0.00036 3.39350 3.45189 2.82454 2.78358 2.66157 2.49387 1.95685 1.95680 2.84643 2.61597 2.09321 2.09310 2.05242 2.05851 1.51850 1.87431 1.95043 1.81806 1.81800 1.91013 2.06343 2.01595 2.20380 1.86987 1.92443 1.92456 1.93179 1.93201 1.88170 1.93668 2.11569 2.23082 2.00320 2.09617 2.18381 -0.00253 3.14065 0.00296 -3.14116 -2.13956 2.14184 -3.14110 1.03865 -1.03731 -3.14120 0.00046 -0.00253 -3.14145 -1.93556 3.14004 -1.04439 1.04100 -0.00162 2.09713 -2.10066 0.00181 -3.14150 -3.13972 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001781 0.000334 0.009184 0.002314 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.651678e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 3 4 4 5 5 6 6 7 8 7 8 4 6 5 8 13 14 6 7 9 10 11 12 1.7942 1.8246 1.4906 1.4744 1.4098 1.3211 1.0352 1.0351 1.506 1.3849 1.1075 1.1074 1.0865 1.0895 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0018|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 7 4 5 2 2 13 3 3 6 2 2 2 5 5 9 1 1 5 1 1 3 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 6 8 13 14 14 6 7 7 5 9 10 9 10 10 5 11 11 3 12 12 87.1292 107.4218 111.679 104.4144 104.4357 109.642 118.1411 115.4992 126.3598 107.1672 110.1578 110.1643 110.7325 110.7552 107.8796 110.9282 121.4485 127.6234 114.7643 120.2605 124.9751 -DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 8 8 7 7 6 6 4 4 4 8 8 5 5 2 3 3 3 7 7 7 3 3 6 1 1 1 1 2 2 2 2 2 3 3 3 3 4 5 5 5 5 5 5 5 5 5 7 7 8 8 4 4 6 6 6 5 5 8 8 13 6 6 6 6 6 6 7 7 7 5 11 3 12 13 14 5 9 10 6 7 1 12 14 2 9 10 2 9 10 1 11 1 0.0579 180.0255 -0.0693 -180.008 -122.2986 122.5795 -179.9698 59.4933 -59.4018 -180.0448 -0.0131 0.0604 -180.0042 -111.4097 179.949 -59.88 59.7571 -0.0866 120.0845 -120.2785 -0.0399 -180.005 -180.0051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1206 AuxInfo=1/0/N:6,7,8,5,4,3,2,1/CRV:2.3,3.3,4.3,6.2/rA:14SON2NC3CC3C3HHHHHH/rB:;;s2;s3;s2s5;s1s5;s1s3;s6;s6;s7;s8;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 4.437859 0.000000 2.580826 3.673282 0.000000 5.851902 1.426577 4.799078 0.000000 2.542929 2.342569 1.420586 3.609311 0.000000 4.015891 1.470848 2.480426 2.333811 1.493668 0.000000 1.733790 2.723715 2.355148 4.147476 1.366591 2.571631 0.000000 1.774006 4.596081 1.309607 5.862106 2.261238 3.625702 2.491043 0.000000 4.604569 2.111056 2.817890 2.571715 2.170037 1.107004 3.291712 4.016882 0.000000 4.604615 2.111023 2.817642 2.572037 2.170038 1.107003 3.291877 4.016717 1.807676 0.000000 2.489091 2.529758 3.390762 3.907039 2.196404 2.960686 1.078060 3.553302 3.710607 3.710909 0.000000 2.516661 5.648170 2.131091 6.875038 3.305682 4.589369 3.550761 1.083204 4.883444 4.883211 4.596381 0.000000 6.222360 1.932278 5.365994 1.019231 4.134347 2.984491 4.515344 6.366283 2.993903 3.455406 4.142418 7.392548 0.000000 6.222775 1.932292 5.365968 1.019229 4.134501 2.984396 4.515810 6.366399 3.454986 2.993891 4.143118 7.392602 1.645739 0.000000 5.2262360 0.8978452 0.7732742 -9.94923 -9.94399 -9.93053 -7.72896 -5.75031 -5.74525 -5.74111 -0.99039 -0.90196 -0.76823 -0.74778 -0.69186 -0.60624 -0.54653 -0.50547 -0.47150 -0.45286 -0.44965 -0.40707 -0.38637 -0.37868 -0.35876 -0.35162 -0.31994 -0.26034 -0.22818 -0.22772 -0.21709 -0.20533 -0.05799 0.00324 0.00659 0.03845 0.05884 0.06840 0.10449 0.12119 0.13099 0.13733 0.15623 0.18495 0.21192 0.22471 0.25747 0.26287 0.26749 0.28878 0.31645 0.33517 0.35382 0.35940 0.38883 0.40127 0.40840 0.43200 0.44246 0.46598 0.52233 0.54142 0.55350 0.55971 0.56987 0.61495 0.61943 0.66406 0.70415 0.71682 0.76040 0.77594 0.81361 0.85326 0.90172 0.92418 0.94822 0.97505 1.03656 1.09813 1.14787 1.19970 1.27940 1.32332 1.42065 1.69068 5.07574 5.10770 5.19990 7.36720 22.37144 22.46213 22.58095 22.66371 31.39967 31.51277 41.49055 191.61660 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.12498 -18.79124 -14.02994 -14.01031 -9.95847 -9.94923 -9.94399 -9.93053 -7.72896 -5.75031 -5.74525 -5.74111 -0.99039 -0.90196 -0.76823 -0.74778 -0.69186 -0.60624 -0.54653 -0.50547 -0.47150 -0.45286 -0.44965 -0.40707 -0.38637 -0.37868 -0.35876 -0.35162 -0.31994 -0.26034 -0.22818 -0.22772 -0.21709 -0.20533 -0.05799 0.00324 0.00659 0.03845 0.05884 0.06840 0.10449 0.12119 0.13099 0.13733 0.15623 0.18495 0.21192 0.22471 0.25747 0.26287 0.26749 0.28878 0.31645 0.33517 0.35382 0.35940 0.38883 0.40127 0.40840 0.43200 0.44246 0.46598 0.52233 0.54142 0.55350 0.55971 0.56987 0.61495 0.61943 0.66406 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-0.04964 -0.84373 -0.83867 0.14041 0.30812 -0.46252 -0.32695 -0.05681 0.03674 0.51560 -0.24281 0.03115 0.14146 -0.55985 0.92555 1.53921 -0.41973 0.41740 0.45492 -0.22152 -0.03079 0.05291 0.15334 -0.17694 0.05088 0.01807 0.00364 0.00829 0.01185 -0.03071 -0.02530 0.00208 0.01425 0.00595 -0.11326 0.00456 0.00435 -0.00609 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74105 1.22735 0.97747 1.00793 1.09348 0.82387 1.79605 1.80196 1.79907 0.21031 0.20986 0.20987 0.68080 0.75014 0.71841 0.39338 0.69654 0.55144 1.13249 0.85924 0.95571 0.92680 0.88953 1.30350 1.18451 0.17585 0.46212 0.41094 1.15979 0.83031 0.89001 0.74589 0.93306 0.93214 1.05213 -0.09738 0.27835 0.29187 1.15969 0.83063 0.88432 0.80726 0.75438 1.05236 1.15160 0.10021 0.28122 0.43212 1.17441 0.81413 0.77149 0.30511 0.89429 0.82854 0.85306 -0.15750 0.16348 0.07126 1.17443 0.81408 0.75460 0.61904 0.83645 0.90899 0.84608 0.06184 0.15386 0.10649 1.17431 0.81411 0.74843 0.69134 0.84126 0.88231 0.93403 0.10009 0.27729 0.22944 1.17445 0.81414 0.78175 0.58509 0.93951 0.82945 0.83222 0.12010 0.23426 0.17974 0.51071 0.25873 0.51072 0.25874 0.50468 0.18462 0.50844 0.21462 0.51166 0.19415 0.51167 0.19415 -1.0416 -1.0058 -1.3707 1.9939 -43.5916 -53.5934 -55.5303 4.4559 4.9575 -0.3695 7.3135 -2.6883 -4.6252 4.4559 4.9575 -0.3695 -56.5855 14.1860 10.3265 -24.9324 -0.7063 -4.9836 -19.9651 0.2449 3.2946 1.5220 -1238.6750 -147.5377 -243.2410 51.8235 166.5817 -35.5603 -53.1803 42.3646 -51.9468 -234.0182 -277.4013 -64.7205 -11.9935 13.0240 -17.0998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1206 AuxInfo=1/0/N:6,7,8,5,4,3,2,1/CRV:2.3,3.3,4.3,6.2/rA:14SON2NC3CC3C3HHHHHH/rB:;;s2;s3;s2s5;s1s5;s1s3;s6;s6;s7;s8;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 4.557442 0.000000 2.663454 3.718080 0.000000 6.032662 1.490591 4.883671 0.000000 2.629159 2.398470 1.409792 3.712154 0.000000 4.106421 1.474430 2.501629 2.389947 1.505968 0.000000 1.794244 2.777757 2.363587 4.263363 1.384914 2.580481 0.000000 1.824619 4.650040 1.321098 5.963254 2.260273 3.651472 2.494117 0.000000 4.683236 2.127419 2.809739 2.627408 2.162252 1.107492 3.296696 4.018941 0.000000 4.683899 2.127453 2.809213 2.626705 2.162491 1.107430 3.297938 4.019195 1.790540 0.000000 2.536501 2.574362 3.405746 4.022456 2.221598 2.962005 1.086467 3.565066 3.719267 3.720943 0.000000 2.553397 5.705278 2.140666 6.974816 3.306902 4.618628 3.561639 1.089508 4.885328 4.885339 4.616554 0.000000 6.430884 2.015352 5.465476 1.035166 4.257333 3.047361 4.662720 6.487799 3.052615 3.514179 4.297513 7.511708 0.000000 6.431329 2.015578 5.467070 1.035095 4.258637 3.049435 4.663398 6.489224 3.516601 3.055782 4.297679 7.513225 1.692140 0.000000 5.1000559 0.8563299 0.7397835 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= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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= 2080 NPrTT= 10338 LenC2= 1956 LenP2D= 7003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.05D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -738.060626902994 -738.011895313732 0.048731589262 -738.156652432138 -0.144757118406 -738.163433738413 -0.006781306275 -738.206470701938 -0.043036963525 -738.206692537926 -0.000221835988 -738.206805147407 -0.000112609481 -738.206828869818 -0.000023722411 -738.206829573500 -0.000000703682 -738.206889498916 -0.000059925416 -738.206889569908 -0.000000070992 -738.206889551554 0.000000018354 -738.206889584689 -0.000000033135 -738.206889585693 -0.000000001005 -738.206889585816 -0.000000000122 -738.206889585813 0.000000000003 -738.206889585816 -0.000000000003 -738.206889586 17 7.361478934492e+02 -2.585803835469e+03 6.892269429689e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727215. IVT= 49778 IEndB= 49778 NGot= 939524096 MDV= 926720544 LenX= 926720544 LenY= 926710103 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.09811250e-01 -3.95705983e-01 -5.39293522e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 8 7 7 6 6 6 6 1 1 1 1 1 1 0.039769221 -0.012263772 -0.025889586 0.034244858 0.001746998 -0.003282079 -0.019204831 0.002340071 0.006919676 -0.025683591 0.000288073 0.004933892 0.001129137 0.018064223 0.027634152 -0.001377919 -0.005354241 -0.008052993 -0.012564789 -0.003294371 -0.002871779 0.000054045 0.001415348 0.002232100 0.001515202 0.002420495 0.001086589 0.001763902 0.000252682 0.002512947 -0.001602211 -0.002513068 -0.003592108 0.003270793 0.001163143 0.001230343 -0.009446340 -0.012829596 0.005492352 -0.011867477 0.008564016 -0.008353506 0.039769221 0.012618773 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -738.215447462662 -738.215516333799 -0.000068871137 -738.215488633051 0.000027700748 -738.215526871074 -0.000038238023 -738.215528225335 -0.000001354261 -738.215528263633 -0.000000038297 -738.215528270404 -0.000000006771 -738.215528271587 -0.000000001183 -738.215528271702 -0.000000000116 -738.215528271715 -0.000000000012 -738.215528271723 -0.000000000008 -738.215528272 11 7.356721073548e+02 -2.569827938166e+03 6.815663856939e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727215. IVT= 49778 IEndB= 49778 NGot= 939524096 MDV= 926720544 LenX= 926720544 LenY= 926710103 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.127360 -18.796134 -14.035234 -14.016068 -9.963796 -9.951830 -9.948914 -9.935339 -7.728774 -5.750158 -5.745920 -5.740995 -0.965169 -0.894409 -0.764219 -0.736138 -0.690317 -0.604867 -0.548047 -0.498029 -0.463817 -0.448651 -0.444717 -0.405604 -0.382951 -0.373214 -0.353517 -0.349300 -0.318694 -0.258495 -0.233451 -0.228055 -0.216925 -0.208560 -0.066382 -0.014006 0.002122 0.007237 0.046364 0.059487 0.096365 0.121318 0.125897 0.136861 0.153374 0.181405 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74108 1.22730 0.97820 1.00765 1.09607 0.84156 1.79485 1.80181 1.79828 0.21072 0.21015 0.21028 0.66191 0.74369 0.70360 0.41978 0.71556 0.56795 1.13257 0.85918 0.96151 0.93430 0.86683 1.29962 1.17614 0.19542 0.46085 0.40967 1.15981 0.83030 0.89191 0.74844 0.93118 0.93298 1.04775 -0.09451 0.27710 0.28652 1.15976 0.83063 0.88367 0.82410 0.73092 1.04518 1.14297 0.12014 0.28964 0.43945 1.17442 0.81416 0.77103 0.31137 0.89215 0.82579 0.84926 -0.17021 0.16249 0.07004 1.17442 0.81411 0.75240 0.62183 0.83058 0.91096 0.84907 0.05799 0.15399 0.10784 1.17441 0.81411 0.74588 0.71027 0.81162 0.87155 0.92250 0.11119 0.28220 0.22922 1.17453 0.81412 0.78014 0.60094 0.92686 0.81550 0.81682 0.11582 0.23908 0.18785 0.51027 0.26060 0.51026 0.26039 0.50269 0.19971 0.50645 0.22333 0.50217 0.19963 0.50218 0.19955 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O N N C C C C H H H H H H 0.269542 -0.296081 -0.011475 -0.466454 0.299496 -0.273189 -0.672947 -0.471664 0.229131 0.229351 0.297602 0.270223 0.298194 0.298272 0.00000 -4.71834663e-01 -3.60744777e-01 -4.71213191e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1993 -0.9169 -1.1977 1.9271 -42.3398 -53.8677 -55.6843 4.5182 4.7346 -0.3167 8.2908 -3.2370 -5.0537 4.5182 4.7346 -0.3167 -68.4090 14.8256 12.0434 -26.5651 -1.3981 -4.5587 -20.4237 0.4995 4.1308 2.7678 -1264.3549 -150.3819 -248.9800 57.0692 172.0752 -35.7018 -54.6929 46.0574 -52.7098 -244.7383 -290.2044 -66.0414 -13.5862 13.6509 -18.3397 0 -738.2155283 4.34E-9 5.83E-4 6.1639784,-2.406666,-3.7573124,3.359185,3.5200938,-0.2354813 C01 [X(C4H6N2O1S1)] -0.4718347 -0.3607448 -0.4712132 @ 0.000358739 -0.000378265 -0.000506765 0.001926597 0.000193526 -0.000099425 0.000636560 -0.000576805 -0.000901300 -0.001514202 0.000356667 0.000970953 0.000495902 0.000224521 0.000272065 -0.000399793 -0.000420873 -0.000556241 -0.000542188 0.000357859 0.000538647 -0.001329026 0.000521576 0.000868155 0.000048446 0.000053178 0.000100287 0.000057508 0.000082065 0.000088409 0.000428874 0.000067954 0.000017185 0.000044640 -0.000162890 -0.000257639 -0.000122559 -0.000232911 -0.000201634 -0.000089497 -0.000085603 -0.000332698 124.1206 AuxInfo=1/0/N:6,7,8,5,4,3,2,1/CRV:2.3,3.3,4.3,6.2/rA:14SON2NC3CC3C3HHHHHH/rB:;;s2;s3;s2s5;s1s5;s1s3;s6;s6;s7;s8;s4;s4;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000214714 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H6N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 124.1206 0 1 AuxInfo=1/0/N:6,7,8,5,4,3,2,1/CRV:2.3,3.3,4.3,6.2/rA:14SON2NC3CC3C3HHHHHH/rB:;;s2;s3;s2s5;s1s5;s1s3;s6;s6;s7;s8;s4;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21864.inp" -scrdir="/scratch/" chk=000214714-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 000214714 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 16 14 14 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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| 0.001964 0.000592 0.012699 0.003558 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.037433e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 414.3739561158 100 228 100 34 34 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1206 AuxInfo=1/0/N:6,7,8,5,4,3,2,1/CRV:2.3,3.3,4.3,6.2/rA:14SON2NC3CC3C3HHHHHH/rB:;;s2;s3;s2s5;s1s5;s1s3;s6;s6;s7;s8;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 4.557441 0.000000 2.663454 3.718080 0.000000 6.032661 1.490591 4.883671 0.000000 2.629159 2.398470 1.409791 3.712154 0.000000 4.106421 1.474429 2.501629 2.389947 1.505969 0.000000 1.794244 2.777757 2.363587 4.263363 1.384914 2.580480 0.000000 1.824619 4.650040 1.321098 5.963254 2.260272 3.651473 2.494118 0.000000 4.683235 2.127419 2.809738 2.627408 2.162251 1.107492 3.296695 4.018941 0.000000 4.683898 2.127453 2.809213 2.626705 2.162491 1.107430 3.297938 4.019195 1.790540 0.000000 2.536501 2.574361 3.405746 4.022455 2.221598 2.962005 1.086467 3.565065 3.719266 3.720942 0.000000 2.553397 5.705278 2.140666 6.974816 3.306901 4.618628 3.561639 1.089508 4.885327 4.885339 4.616554 0.000000 6.430884 2.015353 5.465477 1.035166 4.257334 3.047361 4.662720 6.487800 3.052616 3.514179 4.297513 7.511708 0.000000 6.431329 2.015579 5.467070 1.035095 4.258638 3.049435 4.663398 6.489224 3.516601 3.055782 4.297678 7.513225 1.692141 0.000000 C4H6N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1206 AuxInfo=1/0/N:6,7,8,5,4,3,2,1/CRV:2.3,3.3,4.3,6.2/rA:14SON2NC3CC3C3HHHHHH/rB:;;s2;s3;s2s5;s1s5;s1s3;s6;s6;s7;s8;s4;s4;/rC:;;;;;;;;;;;;;; 5.1000573 0.8563301 0.7397836 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= 2080 NPrTT= 10338 LenC2= 1956 LenP2D= 7003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.05D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -738.073087994448 -737.996618216766 0.076469777682 -738.160172033460 -0.163553816694 -738.171126192507 -0.010954159047 -738.214968849713 -0.043842657205 -738.215367120560 -0.000398270847 -738.215443217617 -0.000076097057 -738.215482100796 -0.000038883179 -738.215483676147 -0.000001575351 -738.215522036062 -0.000038359915 -738.215522037695 -0.000000001633 -738.215522053883 -0.000000016188 -738.215522114894 -0.000000061011 -738.215522118563 -0.000000003669 -738.215522118873 -0.000000000310 -738.215522118894 -0.000000000021 -738.215522118891 0.000000000002 -738.215522119 17 7.356721756991e+02 -2.569828200644e+03 6.815665467102e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13727379. IVT= 49942 IEndB= 49942 NGot= 939524096 MDV= 926720380 LenX= 926720380 LenY= 926709939 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= 5050 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13709681. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.99D-15 2.22D-09 XBig12= 1.70D+02 6.64D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.99D-15 2.22D-09 XBig12= 7.06D+01 2.65D+00. 42 vectors produced by pass 2 Test12= 4.99D-15 2.22D-09 XBig12= 4.04D-01 1.42D-01. 42 vectors produced by pass 3 Test12= 4.99D-15 2.22D-09 XBig12= 5.06D-04 4.35D-03. 33 vectors produced by pass 4 Test12= 4.99D-15 2.22D-09 XBig12= 9.11D-08 4.14D-05. 6 vectors produced by pass 5 Test12= 4.99D-15 2.22D-09 XBig12= 1.47D-11 5.74D-07. 2 vectors produced by pass 6 Test12= 4.99D-15 2.22D-09 XBig12= 1.73D-15 5.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 209 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.441 -0.951 75.125 -0.006 0.001 39.344 183.707 -15.806 176.500 -0.007 -0.008 58.671 (Enter /mnt/data/applications/G09/g09/l716.exe) PT230S 2017-11-25T00:26:47.000+01:00 -88.12736 -18.79613 -14.03522 -14.01607 -9.96380 -9.95183 -9.94891 -9.93533 -7.72877 -5.75016 -5.74592 -5.74099 -0.96517 -0.89441 -0.76422 -0.73614 -0.69032 -0.60487 -0.54805 -0.49803 -0.46381 -0.44865 -0.44472 -0.40560 -0.38295 -0.37321 -0.35352 -0.34930 -0.31869 -0.25849 -0.23345 -0.22805 -0.21692 -0.20855 -0.06638 -0.01400 0.00212 0.00724 0.04636 0.05948 0.09637 0.12132 0.12590 0.13686 0.15337 0.18141 0.20723 0.22198 0.25547 0.25924 0.26208 0.28920 0.31633 0.33152 0.35197 0.35862 0.39277 0.40065 0.40598 0.42654 0.43786 0.46200 0.51251 0.54566 0.54749 0.55413 0.55841 0.61619 0.61782 0.65440 0.69283 0.71373 0.75759 0.76827 0.81811 0.85025 0.88788 0.91902 0.94757 0.97306 1.03626 1.08749 1.13891 1.19572 1.27182 1.29869 1.41634 1.66980 5.07502 5.10140 5.18269 7.34904 22.37097 22.45578 22.57831 22.64798 31.38660 31.50613 41.47690 191.59093 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O N N C C C C H H H H H H 0.269467 -0.296122 -0.011474 -0.466444 0.299427 -0.273101 -0.672764 -0.471652 0.229128 0.229347 0.297517 0.270224 0.298185 0.298263 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O N N C C C C 0.269467 -0.296122 -0.011474 0.130003 0.299427 0.185374 -0.375247 -0.201428 0.00000 -4.76007729e-01 -5.90200789e-01 1.88275183e-03 1.05441370e+02 -9.50845426e-01 7.51247348e+01 -6.23679128e-03 1.08654176e-03 3.93441456e+01 -15.9299 -0.0015 -0.0013 -0.0009 6.9307 11.6114 39.6859 63.0950 128.2332 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.8890 62.9718 128.2143 195.8990 223.9650 339.9417 384.7682 463.1652 566.3886 633.8747 636.5414 740.4548 764.9063 803.8309 814.2173 818.2874 926.8158 940.4050 1011.2959 1123.3745 1130.5108 1161.7180 1202.0925 1221.5630 1262.6793 1369.1635 1429.7618 1468.6619 1531.5762 1609.7372 2980.4504 3033.5028 3226.6760 3261.3454 3327.5188 3468.4298 3.6522 3.0046 5.8895 1.1957 3.1769 6.8260 6.0016 4.1306 10.1452 6.5319 5.1050 1.2111 4.9267 1.2144 4.6136 4.2695 3.7118 3.7319 1.7279 1.3677 2.0637 1.0635 1.5081 1.1263 1.8937 1.8614 9.0957 1.1208 5.9591 1.0715 1.0564 1.1061 1.0959 1.0965 1.0411 1.0997 0.0033 0.0070 0.0570 0.0270 0.0939 0.4648 0.5235 0.5221 1.9175 1.5463 1.2187 0.3912 1.6983 0.4623 1.8021 1.6844 1.8785 1.9445 1.0412 1.0169 1.5540 0.8457 1.2840 0.9902 1.7789 2.0559 10.9550 1.4244 8.2358 1.6359 5.5288 5.9967 6.7223 6.8717 6.7918 7.7944 0.0051 0.1772 1.4379 74.4070 12.0421 6.6891 3.4792 2.9340 19.4775 7.6775 0.0007 1.6203 38.1412 94.0928 5.9557 36.9102 20.2028 42.6998 0.2434 4.0194 72.4482 0.6441 0.5533 0.4179 9.0963 3.1557 64.4210 14.5373 7.2611 15.7938 25.3974 28.6361 0.0663 4.5819 2.5143 0.0860 16 8 7 7 6 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.06 0.00 0.00 0.33 0.00 0.00 0.06 0.00 0.00 -0.26 0.00 0.00 0.01 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