Gaussian 09 GINC-KIMIK2063 CBGUSER 000223332 EM64L-G09RevD.01 3-Dec-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 125.5159 0 1 AuxInfo=1/0/N:6,8,7,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:12ClN2N2NC3C3C3C3HHHH/rB:;;;s2s3s4;;s1s2s6;s3s6;s6;s8;s4;s4;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24874.inp" -scrdir="/scratch/" chk=000223332.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 000223332 1 2 3 4 5 6 7 8 9 10 11 12 35 14 14 14 12 12 12 12 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 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 2 2 3 3 4 4 4 6 6 6 8 7 5 7 5 8 5 11 12 7 8 9 10 1.7217 1.3939 1.3514 1.3938 1.3521 1.3731 1.008 1.0076 1.4016 1.4063 1.0849 1.0989 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 5 5 5 5 11 2 2 3 7 7 8 1 1 2 3 3 6 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 7 8 11 12 12 3 4 4 8 9 9 2 6 6 6 10 10 115.6229 116.531 120.44 120.3995 119.1542 124.5328 117.4581 118.0089 116.627 121.7156 121.6574 116.7407 119.3743 123.8851 122.8012 116.0538 121.145 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 7 7 5 5 8 8 5 5 11 11 12 12 8 8 9 9 7 7 9 9 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 5 5 7 7 5 5 8 8 5 5 5 5 7 7 7 7 8 8 8 8 3 4 1 6 2 4 6 10 2 3 2 3 1 2 1 2 3 10 3 10 -0.0452 179.7949 179.9945 0.0119 0.0488 -179.7905 -0.0188 179.9919 0.5164 -179.6327 179.6001 -0.5491 -179.9679 0.0143 0.0284 -179.9894 -0.0106 179.9781 179.9931 -0.0181 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 59 100 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= 1830 NPrTT= 9224 LenC2= 1745 LenP2D= 6428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.50D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01824 0.01957 0.02035 0.02042 0.02047 0.02083 0.02101 0.02161 0.02177 0.13768 0.16001 0.16041 0.16140 0.16350 0.22692 0.24926 0.25240 0.25467 0.28481 0.33809 0.35469 0.42322 0.44396 0.45944 0.46352 0.46662 0.47374 0.50281 0.54350 0.54937 RFO step: Lambda=-3.64277229D-06. 1 2 3 0.00179751 0.00000532 0.00000000 0.00000450 0.00000274 0.00000274 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.45308 2.60787 2.52419 2.60183 2.57251 2.58963 1.92132 1.92141 2.66785 2.67760 2.05984 2.06943 2.02706 2.01654 2.08195 2.07604 2.12519 2.19001 2.04136 2.05181 2.00461 2.14274 2.13584 2.03921 2.07403 2.16995 2.15822 2.02319 2.10178 -0.00097 -3.13927 -3.14080 -0.00003 0.00114 3.13942 -0.00035 3.14094 -0.00213 -3.14070 3.14077 0.00220 3.14146 0.00070 -0.00029 -3.14105 -0.00049 3.14142 3.14125 -0.00002 -0.00007 0.00047 -0.00026 0.00024 -0.00010 -0.00047 -0.00003 -0.00015 0.00010 -0.00024 -0.00008 0.00007 -0.00013 0.00039 0.00020 0.00009 -0.00029 -0.00037 -0.00012 0.00049 0.00003 0.00001 -0.00003 0.00017 -0.00045 0.00028 -0.00020 0.00005 0.00015 0.00005 -0.00010 -0.00004 0.00000 -0.00006 0.00010 0.00002 0.00004 0.00007 -0.00007 0.00007 -0.00007 0.00001 -0.00004 0.00002 -0.00003 0.00003 0.00001 0.00002 0.00000 0.00096 0.00018 -0.00050 -0.00007 -0.00005 0.00000 -0.00008 -0.00007 -0.00014 0.00006 -0.00010 0.00002 0.00003 0.00003 -0.00009 -0.00002 0.00011 -0.00016 0.00015 0.00002 -0.00019 0.00010 0.00009 0.00010 -0.00034 0.00024 0.00004 -0.00012 0.00008 -0.00006 0.00018 0.00007 0.00000 0.00007 -0.00017 -0.00003 -0.00006 -0.00019 0.00004 -0.00003 0.00019 -0.00003 0.00004 -0.00003 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00053 0.00104 -0.00061 0.00041 -0.00017 -0.00104 -0.00001 -0.00027 0.00026 -0.00050 -0.00020 0.00018 -0.00041 0.00162 0.00121 0.00048 -0.00169 -0.00129 -0.00059 0.00190 -0.00011 0.00019 -0.00008 0.00081 -0.00189 0.00108 -0.00090 0.00010 0.00080 0.00272 -0.00561 -0.00208 -0.00001 -0.00312 0.00525 0.00089 0.00168 0.00359 -0.00405 0.00403 -0.00361 0.00022 -0.00188 0.00082 -0.00128 0.00141 0.00058 0.00081 -0.00002 0.00150 0.00122 -0.00110 0.00034 -0.00022 -0.00104 -0.00010 -0.00034 0.00012 -0.00044 -0.00030 0.00020 -0.00037 0.00166 0.00112 0.00046 -0.00158 -0.00146 -0.00046 0.00191 -0.00029 0.00028 0.00001 0.00091 -0.00223 0.00132 -0.00085 -0.00003 0.00088 0.00265 -0.00542 -0.00201 -0.00001 -0.00304 0.00508 0.00086 0.00162 0.00341 -0.00402 0.00400 -0.00342 0.00019 -0.00185 0.00078 -0.00125 0.00138 0.00058 0.00079 -0.00001 3.45457 2.60909 2.52308 2.60218 2.57229 2.58858 1.92123 1.92107 2.66797 2.67716 2.05954 2.06964 2.02669 2.01820 2.08307 2.07650 2.12361 2.18855 2.04091 2.05372 2.00431 2.14302 2.13585 2.04012 2.07180 2.17126 2.15736 2.02317 2.10265 0.00168 3.13849 3.14037 -0.00004 -0.00190 -3.13868 0.00051 -3.14063 0.00128 3.13847 -3.13842 -0.00122 -3.14154 -0.00115 0.00050 3.14089 0.00089 -3.14118 -3.14114 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000495 0.000192 0.007914 0.001796 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.557252e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 3 3 4 4 4 6 6 6 8 7 5 7 5 8 5 11 12 7 8 9 10 1.8273 1.38 1.3357 1.3768 1.3613 1.3704 1.0167 1.0168 1.4118 1.4169 1.09 1.0951 -DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 5 5 5 5 11 2 2 3 7 7 8 1 1 2 3 3 6 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 7 8 11 12 12 3 4 4 8 9 9 2 6 6 6 10 10 116.1419 115.539 119.2869 118.9484 121.7646 125.478 116.9616 117.5601 114.8554 122.77 122.3746 116.8381 118.833 124.3289 123.6567 115.9204 120.4229 -DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 7 7 5 5 8 8 5 5 11 11 12 12 8 8 9 9 7 7 9 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 5 5 7 7 5 5 8 8 5 5 5 5 7 7 7 7 8 8 8 3 4 1 6 2 4 6 10 2 3 2 3 1 2 1 2 3 10 3 -0.0554 180.1333 180.0454 -0.0016 0.0654 -180.1243 -0.0201 -180.0376 -0.1219 180.0514 -180.0474 0.1259 -180.0078 0.0401 -0.0165 180.0313 -0.0282 -180.0099 -180.0195 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 125.5159 AuxInfo=1/0/N:6,8,7,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:12ClN2N2NC3C3C3C3HHHH/rB:;;;s2s3s4;;s1s2s6;s3s6;s6;s8;s4;s4;/rC:;;;;;;;;;;;; 0.000000 2.623851 0.000000 4.491054 2.467455 0.000000 4.987748 2.365089 2.371815 0.000000 3.905893 1.393939 1.393765 1.373117 0.000000 2.701131 2.429589 2.421958 4.110365 2.737255 0.000000 1.721721 1.351435 2.769351 3.571940 2.323520 1.401585 0.000000 3.984633 2.788593 1.352101 3.584574 2.335446 1.406272 2.389305 0.000000 2.875038 3.407184 3.402580 5.195256 3.822149 1.084900 2.177199 2.180841 0.000000 4.885127 3.887148 2.083510 4.451983 3.321190 2.187185 3.403797 1.098918 2.544094 0.000000 5.046874 2.553195 3.294105 1.007972 2.074582 4.701009 3.890857 4.403945 5.769936 5.345857 0.000000 5.904929 3.288508 2.563137 1.007574 2.073849 4.702306 4.391082 3.902859 5.772745 4.585588 1.738029 0.000000 3.5252353 1.2460951 0.9206616 -10.00513 -9.96047 -9.92384 -9.19666 -7.02198 -7.00897 -7.00757 -0.93415 -0.85930 -0.83717 -0.79050 -0.71001 -0.60969 -0.59488 -0.51467 -0.49943 -0.45477 -0.44793 -0.40846 -0.39860 -0.38515 -0.34211 -0.30156 -0.28149 -0.26747 -0.26045 -0.21359 -0.21212 -0.07802 -0.05292 0.01842 0.06317 0.06676 0.10020 0.12247 0.13787 0.15018 0.18597 0.20338 0.22960 0.24466 0.24650 0.29911 0.30338 0.32142 0.33274 0.33770 0.36735 0.38067 0.39111 0.39307 0.41305 0.44171 0.47272 0.49551 0.50236 0.55036 0.55636 0.59359 0.63012 0.64494 0.67355 0.68346 0.68508 0.72252 0.75712 0.79357 0.82212 0.82983 0.91795 0.92643 0.96483 1.06336 1.07733 1.14735 1.24543 1.33901 1.40038 1.44159 5.86323 5.88739 5.89458 8.83727 22.30613 22.41374 22.49545 22.66094 31.43196 31.50538 31.51207 217.75259 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 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 -100.71554 -14.03078 -14.01705 -14.01017 -10.02374 -10.00513 -9.96047 -9.92384 -9.19666 -7.02198 -7.00897 -7.00757 -0.93415 -0.85930 -0.83717 -0.79050 -0.71001 -0.60969 -0.59488 -0.51467 -0.49943 -0.45477 -0.44793 -0.40846 -0.39860 -0.38515 -0.34211 -0.30156 -0.28149 -0.26747 -0.26045 -0.21359 -0.21212 -0.07802 -0.05292 0.01842 0.06317 0.06676 0.10020 0.12247 0.13787 0.15018 0.18597 0.20338 0.22960 0.24466 0.24650 0.29911 0.30338 0.32142 0.33274 0.33770 0.36735 0.38067 0.39111 0.39307 0.41305 0.44171 0.47272 0.49551 0.50236 0.55036 0.55636 0.59359 0.63012 0.64494 0.67355 0.68346 0.68508 0.72252 0.75712 0.79357 0.82212 0.82983 0.91795 0.92643 0.96483 1.06336 1.07733 1.14735 1.24543 1.33901 1.40038 1.44159 5.86323 5.88739 5.89458 8.83727 22.30613 22.41374 22.49545 22.66094 31.43196 31.50538 31.51207 217.75259 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 0.00151 0.00000 0.00007 0.00426 -0.01471 -0.00799 0.02501 -0.01217 -0.00110 0.01147 -0.00035 0.01041 -0.00062 0.00515 0.00005 0.00616 0.00326 0.00000 0.00000 -0.00031 0.00041 0.00000 0.00000 0.00155 0.00000 0.00001 -0.01160 -0.00052 0.00001 0.00150 -0.00002 -0.00183 -0.00287 0.00570 0.00616 -0.00136 0.00036 -0.00294 0.00167 -0.00556 0.00004 0.00001 -0.00085 0.00113 0.00397 0.00070 -0.00003 0.00328 -0.00262 -0.01023 0.00866 0.00000 0.00010 -0.00260 -0.00180 0.00042 0.00408 0.00002 -0.00125 -0.00004 -0.00063 0.00283 0.00872 0.00217 0.00235 -0.00494 0.00124 -0.00092 -0.02162 -0.00165 -0.01573 -0.00195 0.00762 0.00662 0.00216 0.00000 0.00119 -0.00433 0.11071 -0.00074 -0.00049 -0.00013 -0.00015 -0.00026 0.00012 -0.00039 -1.51600 0.67118 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.32929 0.00430 0.00000 0.00020 0.01276 -0.04412 -0.02399 0.07517 -0.03660 -0.00330 0.03459 -0.00105 0.03149 -0.00188 0.01557 0.00016 0.01871 0.00988 0.00001 0.00000 -0.00091 0.00126 0.00000 0.00001 0.00472 0.00000 0.00002 -0.03564 -0.00168 0.00004 0.00473 -0.00002 -0.00539 -0.00841 0.01731 0.01861 -0.00399 0.00107 -0.00872 0.00503 -0.01705 0.00011 0.00003 -0.00252 0.00321 0.01185 0.00189 -0.00008 0.00929 -0.00790 -0.03014 0.02620 0.00001 0.00030 -0.00775 -0.00516 0.00125 0.01160 0.00005 -0.00342 -0.00011 -0.00201 0.00819 0.02482 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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 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 1 Cl 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 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 0.74383 1.22402 0.97458 1.00969 1.09426 0.90828 1.78667 1.80042 1.80157 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-89.4732 0.2140 -0.1762 -9.1684 0 0 0 0 0 0 0 0 0 0 0 0 125.5159 AuxInfo=1/0/N:6,8,7,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:12ClN2N2NC3C3C3C3HHHH/rB:;;;s2s3s4;;s1s2s6;s3s6;s6;s8;s4;s4;/rC:;;;;;;;;;;;; 0.000000 2.706859 0.000000 4.595894 2.450652 0.000000 5.047477 2.344624 2.349367 0.000000 3.987349 1.380026 1.376831 1.370372 0.000000 2.796469 2.429858 2.449260 4.111204 2.740903 0.000000 1.827290 1.335743 2.768745 3.544907 2.305002 1.411766 0.000000 4.083544 2.766657 1.361312 3.566159 2.316236 1.416925 2.383776 0.000000 2.963064 3.416008 3.436275 5.201215 3.830924 1.090021 2.201611 2.202228 0.000000 4.978411 3.861373 2.087032 4.431912 3.298930 2.185949 3.395665 1.095097 2.555222 0.000000 5.064636 2.516947 3.273350 1.016720 2.067555 4.686701 3.842732 4.379602 5.759779 5.322731 0.000000 5.971584 3.268722 2.521346 1.016767 2.064113 4.694930 4.362826 3.870357 5.769820 4.548359 1.776500 0.000000 3.5155911 1.2041306 0.8969239 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= 94 94 94 94 94 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 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= 1830 NPrTT= 9224 LenC2= 1743 LenP2D= 6406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.63D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 94 94 94 94 94 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -778.499210437329 -778.504512050656 -0.005301613327 -778.623646438235 -0.119134387579 -778.622050910314 0.001595527921 -778.642806453037 -0.020755542723 -778.643696660407 -0.000890207370 -778.643779921539 -0.000083261132 -778.643796662780 -0.000016741242 -778.643798582778 -0.000001919997 -778.643847014288 -0.000048431510 -778.643847061942 -0.000000047654 -778.643847009669 0.000000052273 -778.643847134956 -0.000000125287 -778.643847136691 -0.000000001735 -778.643847137178 -0.000000000487 -778.643847137187 -0.000000000010 -778.643847137194 -0.000000000007 -778.643847137 17 7.760970912986e+02 -2.639601561578e+03 6.830497203422e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808224. IVT= 47374 IEndB= 47374 NGot= 402653184 MDV= 391764315 LenX= 391764315 LenY= 391754658 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.51644657e-01 1.79205280e-01 -7.08376116e-03 1 2 3 4 5 6 7 8 9 10 11 12 17 7 7 7 6 6 6 6 1 1 1 1 -0.038926955 -0.018246237 -0.000010630 0.011619369 0.005170257 -0.000010047 0.011770469 -0.015182244 -0.000011803 -0.006936692 0.004740557 -0.000291946 -0.010552691 0.008789134 0.000263640 -0.004607324 0.007818037 0.000033170 0.038253822 0.005028766 -0.000043911 0.002087820 0.002170685 -0.000049143 -0.003455455 0.002588009 0.000003069 -0.000649638 -0.002303737 -0.000002850 -0.004736043 -0.007723946 0.000060384 0.006133319 0.007150720 0.000060068 0.038926955 0.011072558 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -778.648902891739 -778.648959655539 -0.000056763800 -778.648948124478 0.000011531061 -778.648966098078 -0.000017973601 -778.648966884037 -0.000000785959 -778.648966915409 -0.000000031371 -778.648966931672 -0.000000016263 -778.648966932606 -0.000000000934 -778.648966932729 -0.000000000123 -778.648966932758 -0.000000000029 -778.648966932767 -0.000000000009 -778.648966933 11 7.759464584089e+02 -2.632033018872e+03 6.793633903842e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808224. IVT= 47374 IEndB= 47374 NGot= 402653184 MDV= 391764315 LenX= 391764315 LenY= 391754658 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= 4656 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 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 -100.707637 -14.032766 -14.022159 -14.015074 -10.025771 -10.012184 -9.965421 -9.931201 -9.186637 -7.012339 -6.999114 -6.998021 -0.943097 -0.855440 -0.838676 -0.773658 -0.712203 -0.610254 -0.602341 -0.516581 -0.497434 -0.456574 -0.448951 -0.412660 -0.394584 -0.381118 -0.334258 -0.303102 -0.277057 -0.271189 -0.261880 -0.218758 -0.216655 -0.082243 -0.055901 -0.020781 0.058711 0.063967 0.098932 0.119078 0.133713 0.148074 0.181703 0.206328 0.226933 0.242641 0.245697 0.298843 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2.020751 2.112077 3.549857 2.910531 2.237716 1.907082 2.078459 2.576391 3.196313 2.933141 2.727211 2.666187 2.834398 2.564089 2.868490 3.047238 2.583388 3.468595 2.499191 2.879342 3.151759 3.330042 4.059761 3.806811 16.518815 16.517702 16.578288 34.858978 57.404550 57.401261 57.399489 57.388696 80.071647 80.071849 80.071697 561.914218 7.759464584089D+02 PT158.700S Sun Dec 3 14:22:33 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N N N C C C C H H H H 0.035100 -0.027786 -0.059207 -0.575226 0.009170 -0.161870 -0.161911 -0.235929 0.256919 0.246529 0.337152 0.337061 0.00000 -10.01218 -9.96542 -9.93120 -9.18664 -7.01234 -6.99911 -6.99802 -0.94310 -0.85544 -0.83868 -0.77366 -0.71220 -0.61025 -0.60234 -0.51658 -0.49743 -0.45657 -0.44895 -0.41266 -0.39458 -0.38112 -0.33426 -0.30310 -0.27706 -0.27119 -0.26188 -0.21876 -0.21665 -0.08224 -0.05590 -0.02078 0.05871 0.06397 0.09893 0.11908 0.13371 0.14807 0.18170 0.20633 0.22693 0.24264 0.24570 0.29884 0.30633 0.31844 0.33042 0.33219 0.36880 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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 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 1 Cl 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 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 0.74385 1.22399 0.97486 1.01009 1.09352 0.91528 1.78579 1.79973 1.80169 0.22855 0.22744 0.22786 0.70773 0.88618 0.90453 0.62950 0.89658 0.96827 1.15965 0.83044 0.88158 0.71218 0.90793 1.14881 0.90259 -0.12514 0.29338 0.29495 1.15974 0.83037 0.88911 0.72600 1.11815 0.93330 0.88100 0.25519 -0.03921 0.30309 1.15906 0.83136 0.82347 0.72436 0.97384 0.98809 1.19451 0.17980 0.18401 0.52411 1.17445 0.81439 0.78760 0.23310 0.86339 0.87837 0.78654 0.10619 0.15158 0.18842 1.17432 0.81426 0.75280 0.45955 0.93393 0.89219 0.81356 0.10657 -0.04992 0.25453 1.17449 0.81414 0.76655 0.53971 0.81498 0.91036 0.79058 -0.04526 0.14988 0.22638 1.17448 0.81419 0.77734 0.46565 0.88626 0.95469 0.72458 0.09580 0.13418 0.21280 0.50773 0.23222 0.51439 0.23624 0.48666 0.17335 0.48665 0.17398 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N N N C C C C H H H H -0.025463 -0.006383 -0.056740 -0.582612 0.015962 -0.151777 -0.141807 -0.239964 0.260057 0.249366 0.339992 0.339368 0.00000 8.08113018e-01 2.54756716e-01 -1.54811966e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0540 0.6475 -0.0004 2.1537 -49.2272 -48.1833 -55.1849 -9.9157 -0.0011 -0.0007 1.6379 2.6818 -4.3198 -9.9157 -0.0011 -0.0007 81.6200 25.5537 -0.0410 25.2902 -7.9532 -0.0192 16.4887 5.9201 -0.0225 -0.0011 -951.9890 -382.9484 -56.9766 -103.0950 -0.1052 -82.1642 0.0117 -0.0763 0.0049 -225.2217 -194.2235 -90.6254 -0.0013 -0.0345 -12.6388 0 -778.6489669 6.055E-9 3.558E-4 1.2177577,1.9938792,-3.2116369,-7.3720731,-0.0007941,-0.0004971 C01 [X(C4H4Cl1N3)] 0.808113 0.2547567 -0.0001548 @ -0.000011528 0.000177864 -0.000022296 -0.000695686 -0.000084416 0.000079798 -0.000665584 0.000171864 0.000112105 -0.000735417 0.000306796 0.000134535 0.001423211 -0.000199654 -0.000414717 -0.000057491 0.000088752 -0.000042280 0.000539578 -0.000401410 0.000116173 -0.000122777 0.000139192 0.000058211 0.000064871 -0.000038932 -0.000014146 0.000045018 0.000060450 -0.000014517 0.000267160 0.000003548 0.000003801 -0.000051355 -0.000224054 0.000003333 125.5159 AuxInfo=1/0/N:6,8,7,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:12ClN2N2NC3C3C3C3HHHH/rB:;;;s2s3s4;;s1s2s6;s3s6;s6;s8;s4;s4;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000223332 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H4ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 125.5159 0 1 AuxInfo=1/0/N:6,8,7,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:12ClN2N2NC3C3C3C3HHHH/rB:;;;s2s3s4;;s1s2s6;s3s6;s6;s8;s4;s4;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25187.inp" -scrdir="/scratch/" chk=000223332-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223332 1 2 3 4 5 6 7 8 9 10 11 12 35 14 14 14 12 12 12 12 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 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| 0.001390 0.000361 0.006370 0.001769 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.615219e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 398.0742170336 96 220 96 33 33 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 0 125.5159 AuxInfo=1/0/N:6,8,7,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:12ClN2N2NC3C3C3C3HHHH/rB:;;;s2s3s4;;s1s2s6;s3s6;s6;s8;s4;s4;/rC:;;;;;;;;;;;; 0.000000 2.706860 0.000000 4.595894 2.450652 0.000000 5.047477 2.344624 2.349367 0.000000 3.987349 1.380026 1.376831 1.370372 0.000000 2.796468 2.429857 2.449260 4.111204 2.740903 0.000000 1.827289 1.335743 2.768745 3.544907 2.305002 1.411766 0.000000 4.083544 2.766657 1.361312 3.566159 2.316236 1.416926 2.383776 0.000000 2.963063 3.416009 3.436275 5.201216 3.830924 1.090021 2.201611 2.202229 0.000000 4.978410 3.861373 2.087032 4.431912 3.298930 2.185949 3.395664 1.095096 2.555222 0.000000 5.064636 2.516947 3.273350 1.016720 2.067555 4.686701 3.842732 4.379603 5.759779 5.322731 0.000000 5.971584 3.268722 2.521346 1.016767 2.064112 4.694930 4.362825 3.870356 5.769820 4.548358 1.776500 0.000000 C4H4ClN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 125.5159 AuxInfo=1/0/N:6,8,7,5,1,4,3,2/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:12ClN2N2NC3C3C3C3HHHH/rB:;;;s2s3s4;;s1s2s6;s3s6;s6;s8;s4;s4;/rC:;;;;;;;;;;;; 3.5155911 1.2041307 0.8969240 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= 1830 NPrTT= 9224 LenC2= 1743 LenP2D= 6406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.63D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 93 93 93 93 94 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -778.514506519723 -778.501052237996 0.013454281727 -778.621960638636 -0.120908400640 -778.617120150703 0.004840487933 -778.646230283441 -0.029110132738 -778.648846718190 -0.002616434749 -778.649020285811 -0.000173567621 -778.649041285198 -0.000020999388 -778.649047435398 -0.000006150200 -778.649007651828 0.000039783569 -778.649007284656 0.000000367172 -778.649007816119 -0.000000531463 -778.649007816990 -0.000000000870 -778.649007828477 -0.000000011488 -778.649007829068 -0.000000000591 -778.649007829124 -0.000000000055 -778.649007829131 -0.000000000008 -778.649007829131 0.000000000000 -778.649007829 18 7.759463987962e+02 -2.632032936208e+03 6.793633125491e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808380. IVT= 47530 IEndB= 47530 NGot= 402653184 MDV= 391764159 LenX= 391764159 LenY= 391754502 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= 4656 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= 402652964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11784434. 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= 4656 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= 5.33D-15 2.56D-09 XBig12= 2.47D+02 8.26D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 5.86D+01 1.39D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 5.51D-01 1.39D-01. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 9.87D-04 5.40D-03. 31 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 1.58D-07 5.91D-05. 8 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 3.45D-11 8.41D-07. 2 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.56D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 185 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.136 4.907 79.728 0.009 0.003 28.679 218.922 10.455 166.958 0.030 0.014 40.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT175.400S Sun Dec 3 14:23:23 2017 -100.70763 -14.03277 -14.02217 -14.01508 -10.02578 -10.01219 -9.96543 -9.93120 -9.18663 -7.01233 -6.99911 -6.99801 -0.94310 -0.85544 -0.83868 -0.77366 -0.71220 -0.61026 -0.60234 -0.51658 -0.49744 -0.45658 -0.44895 -0.41267 -0.39459 -0.38112 -0.33426 -0.30310 -0.27706 -0.27120 -0.26188 -0.21876 -0.21666 -0.08224 -0.05591 -0.02079 0.05871 0.06395 0.09893 0.11907 0.13371 0.14803 0.18171 0.20633 0.22689 0.24248 0.24567 0.29881 0.30634 0.31845 0.33045 0.33211 0.36881 0.38019 0.38836 0.39093 0.41398 0.43898 0.47607 0.49784 0.50088 0.54692 0.55116 0.59096 0.62761 0.63835 0.67040 0.68669 0.68821 0.72459 0.75745 0.79010 0.81982 0.82853 0.91105 0.91709 0.95647 1.05463 1.09279 1.14332 1.23910 1.33888 1.39230 1.43905 5.87065 5.89336 5.90317 8.79713 22.30496 22.41470 22.48528 22.64787 31.43047 31.50200 31.50716 217.69916 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N N N C C C C H H H H -0.025443 -0.006274 -0.056579 -0.582615 0.015719 -0.151686 -0.141894 -0.240009 0.260056 0.249363 0.339990 0.339372 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl N N N C C C C -0.025443 -0.006274 -0.056579 0.096748 0.015719 0.108370 -0.141894 0.009354 0.00000 -8.33779696e-01 1.51238712e-01 1.55757486e-04 1.06135523e+02 4.90685970e+00 7.97284323e+01 8.54687936e-03 2.95965054e-03 2.86793913e+01 -0.0013 0.0019 0.0021 2.1043 11.9802 13.7920 157.4113 188.1063 240.1636 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 157.4067 188.1057 240.1636 371.3875 421.8154 444.9281 505.1957 546.5254 566.1928 634.0796 686.7258 781.9878 807.1807 869.4710 947.3241 956.3350 984.0004 1101.0858 1162.2095 1279.9766 1318.1791 1396.3387 1479.4209 1493.7248 1562.2609 1613.1520 3149.9106 3209.7107 3556.5833 3715.3977 7.1638 5.8333 5.9570 13.4429 3.1656 3.2421 1.2669 1.0273 7.3577 6.3040 8.3220 6.4153 1.3509 7.7540 6.0614 1.4012 1.9812 1.6781 2.3823 6.7219 1.9019 2.1014 3.1283 5.5284 4.1988 1.7415 1.0921 1.0967 1.0443 1.1061 0.1046 0.1216 0.2024 1.0924 0.3319 0.3781 0.1905 0.1808 1.3897 1.4933 2.3123 2.3114 0.5186 3.4537 3.2049 0.7551 1.1302 1.1987 1.8959 6.4885 1.9471 2.4141 4.0340 7.2676 6.0379 2.6701 6.3841 6.6567 7.7827 8.9963 2.3173 11.7292 2.0760 16.6159 9.1035 25.7096 298.5026 0.8894 3.2819 8.1698 31.1302 5.1607 54.3056 26.2193 22.6625 0.4733 20.9116 12.0349 58.9572 3.3698 26.1260 78.9858 69.7934 222.3341 236.6026 548.2456 15.4895 0.8046 126.8315 56.6341 17 7 7 7 6 6 6 6 1 1 1 1 0.00 0.00 0.16 0.00 0.00 -0.19 0.00 0.00 0.39 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.40 0.00 0.00 -0.28 0.00 0.00 0.07 0.00 0.00 -0.61 0.00 0.00 0.26 0.00 0.00 -0.27 0.00 0.00 0.12 0.00 0.00 -0.08 0.00 0.00 0.43 0.00 0.00 0.11 0.00 0.00 -0.32 0.00 0.00 0.14 0.00 0.00 -0.17 0.00 0.00 0.14 0.00 0.00 -0.02 0.00 0.00 -0.44 0.00 0.00 -0.06 0.00 0.00 -0.36 0.00 0.00 -0.55 0.12 0.20 0.00 -0.07 -0.20 0.00 0.05 -0.02 0.00 -0.28 0.16 0.00 -0.06 -0.06 0.00 0.04 -0.20 0.00 -0.04 -0.20 0.00 0.09 -0.08 0.00 0.11 -0.28 0.00 0.16 -0.06 0.00 -0.57 0.08 0.00 -0.19 0.45 0.00 0.46 -0.18 0.00 -0.07 0.20 0.00 -0.31 0.00 0.00 -0.18 0.05 0.00 -0.15 0.04 0.00 -0.20 0.08 0.00 0.04 0.09 0.00 -0.30 -0.02 0.00 -0.37 0.27 0.00 -0.29 -0.01 0.00 -0.27 0.02 0.00 -0.15 0.14 0.00 0.05 0.04 0.00 -0.16 0.02 0.00 -0.07 0.15 0.00 0.10 -0.14 0.00 -0.16 0.12 0.00 0.04 -0.11 0.00 -0.06 -0.13 0.00 0.09 0.03 0.00 0.12 -0.20 0.00 0.24 0.08 0.00 0.57 -0.02 0.00 -0.04 -0.62 0.00 0.00 0.00 -0.01 0.00 0.00 -0.17 0.00 0.00 0.20 0.00 0.00 -0.02 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 0.16 0.00 0.00 -0.26 0.00 0.00 0.06 0.00 0.00 -0.80 0.00 0.00 -0.29 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.12 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 -0.75 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