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Gaussian09过渡态计算一段时间后中断Leave link202后无错误提示
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输入文件和输出文件贴在下方了 在过渡态计算一段时间后，出现系统错误2070，随后计算终止。是我内存设置超过限制了吗？ 输入文件： %chk=IM411-IM425.chk %NprocShared=4 %Mem=1024MB #p UHF/B3LYP/Integral(Grid=UltraFine)/6-311++G(d,p) SCF=(MaxCycle=9999) OPT=(QST2) GEOM(PrintInputOrient) NoSymm IM411-IM425 TS Search 0 1 C -4.563553 0.153266 0.144917 C -3.723624 -0.953963 -0.023184 C -2.346929 -0.764992 -0.105329 C -1.784213 0.524533 -0.021557 C -2.643209 1.641246 0.146429 C -4.028004 1.438910 0.226953 S -1.894712 3.248358 0.254250 C 0.826435 0.889117 -0.140157 C -0.375661 0.704701 -0.089723 H -5.644187 0.019426 0.213122 H -4.140639 -1.959357 -0.085371 H -1.675986 -1.614306 -0.234579 H -4.690864 2.294709 0.361962 H 1.885010 1.041136 -0.189163 H -3.069503 3.911141 0.393722 Product 0 1 C -4.556771 0.314913 0.136200 C -3.729879 -0.740442 -0.098734 C -2.303852 -0.581707 -0.154027 C -1.707654 0.642076 0.026800 C -2.541817 1.854673 0.218094 C -4.030588 1.671933 0.286452 S -3.427633 2.544333 -1.265639 C 0.904475 0.981055 0.077234 C -0.301038 0.797742 0.058126 H -5.633126 0.169122 0.238300 H -4.148119 -1.741022 -0.216789 H -1.674008 -1.458393 -0.307244 H -4.591380 2.354553 0.927622 H 1.965615 1.123180 0.099282 H -2.093862 2.641910 0.826614 输出文件前面及后面部分，附件是输出文件的完整格式。 ****************************************** Gaussian 09: IA32W-G09RevD.01 24-Apr-2013 15-Jul-2018 ****************************************** %chk=IM411-IM425.chk %NprocShared=4 Will use up to 4 processors via shared memory. %Mem=1024MB ---------------------------------------------------------------------- #p UHF/B3LYP/Integral(Grid=UltraFine)/6-311++G(d,p) SCF=(MaxCycle=9999 ) OPT=(QST2) GEOM(PrintInputOrient) NoSymm ---------------------------------------------------------------------- 1/5=1,14=-1,18=20,26=4,27=202,38=1/1,3; 2/9=2110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5,116=2/1,2,3; 4//1; 5/5=2,7=9999,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/5=1,14=-1,18=20,26=4,27=202/3(2); 2/9=2110,15=1/2; 99//99; 2/9=2110,15=1/2; 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5,116=2/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,7=9999,38=5/2; 7/30=1/1,2,3,16; 1/5=1,14=-1,18=20,26=4,27=202/3(-5); 2/9=2110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Sun Jul 15 10:52:53 2018, MaxMem= 134217728 cpu: 0.0 (Enter F:\G09W\l101.exe) --------------------- IM411-IM425 TS Search --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.56355 0.15327 0.14492 C -3.72362 -0.95396 -0.02318 C -2.34693 -0.76499 -0.10533 C -1.78421 0.52453 -0.02156 C -2.64321 1.64125 0.14643 C -4.028 1.43891 0.22695 S -1.89471 3.24836 0.25425 C 0.82644 0.88912 -0.14016 C -0.37566 0.7047 -0.08972 H -5.64419 0.01943 0.21312 H -4.14064 -1.95936 -0.08537 H -1.67599 -1.61431 -0.23458 H -4.69086 2.29471 0.36196 H 1.88501 1.04114 -0.18916 H -3.0695 3.91114 0.39372 ------- Product ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.55677 0.31491 0.1362 C -3.72988 -0.74044 -0.09873 C -2.30385 -0.58171 -0.15403 C -1.70765 0.64208 0.0268 C -2.54182 1.85467 0.21809 C -4.03059 1.67193 0.28645 S -3.42763 2.54433 -1.26564 C 0.90448 0.98106 0.07723 C -0.30104 0.79774 0.05813 H -5.63313 0.16912 0.2383 H -4.14812 -1.74102 -0.21679 H -1.67401 -1.45839 -0.30724 H -4.59138 2.35455 0.92762 H 1.96562 1.12318 0.09928 H -2.09386 2.64191 0.82661 Iteration 1 RMS(Cart)= 0.05776171 RMS(Int)= 0.78063559 Iteration 2 RMS(Cart)= 0.03658398 RMS(Int)= 0.77560024 Iteration 3 RMS(Cart)= 0.03185240 RMS(Int)= 0.77529227 Iteration 4 RMS(Cart)= 0.03011780 RMS(Int)= 0.77644389 Iteration 5 RMS(Cart)= 0.02857646 RMS(Int)= 0.77581015 Iteration 6 RMS(Cart)= 0.03385054 RMS(Int)= 0.76524160 Iteration 7 RMS(Cart)= 0.02873721 RMS(Int)= 0.76057658 Iteration 8 RMS(Cart)= 0.02309851 RMS(Int)= 0.76006511 Iteration 9 RMS(Cart)= 0.02107041 RMS(Int)= 0.76213549 Iteration 10 RMS(Cart)= 0.02137779 RMS(Int)= 0.76580702 Iteration 11 RMS(Cart)= 0.02273139 RMS(Int)= 0.77087417 Iteration 12 RMS(Cart)= 0.02339292 RMS(Int)= 0.77652749 Iteration 13 RMS(Cart)= 0.04589551 RMS(Int)= 0.77067380 Iteration 14 RMS(Cart)= 0.03478693 RMS(Int)= 0.76725288 Iteration 15 RMS(Cart)= 0.02493383 RMS(Int)= 0.76495193 Iteration 16 RMS(Cart)= 0.01588067 RMS(Int)= 0.76387298 Iteration 17 RMS(Cart)= 0.01220096 RMS(Int)= 0.76334123 Iteration 18 RMS(Cart)= 0.01109068 RMS(Int)= 0.76317851 Iteration 19 RMS(Cart)= 0.01028963 RMS(Int)= 0.76331839 Iteration 20 RMS(Cart)= 0.00965612 RMS(Int)= 0.76372214 Iteration 21 RMS(Cart)= 0.00842431 RMS(Int)= 0.76427002 Iteration 22 RMS(Cart)= 0.00716500 RMS(Int)= 0.76480686 Iteration 23 RMS(Cart)= 0.00646926 RMS(Int)= 0.76534360 Iteration 24 RMS(Cart)= 0.00589435 RMS(Int)= 0.76587986 Iteration 25 RMS(Cart)= 0.00541406 RMS(Int)= 0.76641151 Iteration 26 RMS(Cart)= 0.00500234 RMS(Int)= 0.76693461 Iteration 27 RMS(Cart)= 0.00464065 RMS(Int)= 0.76744566 Iteration 28 RMS(Cart)= 0.00431629 RMS(Int)= 0.76794171 Iteration 29 RMS(Cart)= 0.00402094 RMS(Int)= 0.76842032 Iteration 30 RMS(Cart)= 0.00373174 RMS(Int)= 0.76886016 Iteration 31 RMS(Cart)= 0.00332398 RMS(Int)= 0.76927080 Iteration 32 RMS(Cart)= 0.00242419 RMS(Int)= 0.76965646 Iteration 33 RMS(Cart)= 0.00182706 RMS(Int)= 0.77000859 Iteration 34 RMS(Cart)= 0.00139385 RMS(Int)= 0.77032110 Iteration 35 RMS(Cart)= 0.00107309 RMS(Int)= 0.77059262 Iteration 36 RMS(Cart)= 0.00083245 RMS(Int)= 0.77082472 Iteration 37 RMS(Cart)= 0.00064984 RMS(Int)= 0.77102065 Iteration 38 RMS(Cart)= 0.00050989 RMS(Int)= 0.77118443 Iteration 39 RMS(Cart)= 0.00040175 RMS(Int)= 0.77132027 Iteration 40 RMS(Cart)= 0.00031759 RMS(Int)= 0.77143226 Iteration 41 RMS(Cart)= 0.00025172 RMS(Int)= 0.77152413 Iteration 42 RMS(Cart)= 0.00019993 RMS(Int)= 0.77159917 Iteration 43 RMS(Cart)= 0.00015906 RMS(Int)= 0.77166028 Iteration 44 RMS(Cart)= 0.00012670 RMS(Int)= 0.77170990 Iteration 45 RMS(Cart)= 0.00010103 RMS(Int)= 0.77175011 Iteration 46 RMS(Cart)= 0.00008062 RMS(Int)= 0.77178263 Iteration 47 RMS(Cart)= 0.00006438 RMS(Int)= 0.77180888 Iteration 48 RMS(Cart)= 0.00005144 RMS(Int)= 0.77183006 Iteration 49 RMS(Cart)= 0.00004111 RMS(Int)= 0.77184711 Iteration 50 RMS(Cart)= 0.00003287 RMS(Int)= 0.77186084 Iteration 51 RMS(Cart)= 0.00002629 RMS(Int)= 0.77187187 Iteration 52 RMS(Cart)= 0.00002102 RMS(Int)= 0.77188074 Iteration 53 RMS(Cart)= 0.00001682 RMS(Int)= 0.77188787 Iteration 54 RMS(Cart)= 0.00001346 RMS(Int)= 0.77189359 Iteration 55 RMS(Cart)= 0.00001077 RMS(Int)= 0.77189818 Iteration 56 RMS(Cart)= 0.00000862 RMS(Int)= 0.77190186 Iteration 57 RMS(Cart)= 0.00000690 RMS(Int)= 0.77190481 Iteration 58 RMS(Cart)= 0.00000552 RMS(Int)= 0.77190718 Iteration 59 RMS(Cart)= 0.00000442 RMS(Int)= 0.77190908 Iteration 60 RMS(Cart)= 0.00000354 RMS(Int)= 0.77191060 Iteration 61 RMS(Cart)= 0.00000283 RMS(Int)= 0.77191182 Iteration 62 RMS(Cart)= 0.00000227 RMS(Int)= 0.77191279 Iteration 63 RMS(Cart)= 0.00000181 RMS(Int)= 0.77191358 Iteration 64 RMS(Cart)= 0.00000145 RMS(Int)= 0.77191420 Iteration 65 RMS(Cart)= 0.00000116 RMS(Int)= 0.77191471 Iteration 66 RMS(Cart)= 0.00000093 RMS(Int)= 0.77191511 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.77191543 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.77191569 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.77191589 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.77191606 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.77191619 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.77191630 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.77191638 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.77191645 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.77191651 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.6454 2.6293 -0.0366 -0.0161 0.4402 2 2.6364 2.7330 0.0643 0.0965 1.5014 3 2.0617 2.0617 0.0000 0.0000 4 2.6306 2.6601 0.0415 0.0295 0.7120 5 2.0602 2.0608 0.0006 0.0006 6 2.6635 2.5951 -0.0342 -0.0684 1.9987 7 2.0599 2.0601 0.0002 0.0002 8 2.6812 2.7267 0.0617 0.0454 0.7361 9 2.6866 2.6808 -0.0058 -0.0058 10 2.6490 2.6859 0.0942 0.0369 0.3914 11 3.3564 3.2843 0.0798 -0.0721 -0.9037 12 4.3894 3.2922 -1.1637 -1.0972 0.9429 13 5.2864 4.6035 -0.8671 -0.6829 0.7876 14 2.0615 2.0621 0.0007 0.0007 15 2.5626 3.5164 1.0649 0.9538 0.8956 16 2.3002 2.3024 0.0022 0.0022 17 2.0231 2.0233 0.0003 0.0003 18 2.1009 2.1701 0.0074 0.0692 19 2.0999 2.0620 0.0041 -0.0379 20 2.0824 2.0406 -0.0117 -0.0418 3.5883 21 2.0864 2.1225 0.0181 0.0361 1.9939 22 2.1022 2.0971 -0.0057 -0.0051 23 2.0945 2.0550 -0.0127 -0.0395 3.1155 24 2.1124 2.0836 0.0053 -0.0289 25 2.1059 2.1122 -0.0114 0.0062 -0.5474 26 2.0648 2.0866 0.0058 0.0218 27 2.0776 2.0335 0.0090 -0.0441 28 2.1044 2.0945 0.0139 -0.0099 -0.7151 29 2.1011 2.1258 -0.0229 0.0247 -1.0801 30 2.0843 2.2419 -0.0157 0.1576 -10.0455 31 2.0535 2.1385 0.0019 0.0850 32 2.6744 2.2447 -0.3292 -0.4298 1.3053 33 2.1453 1.7527 -0.4879 -0.3926 0.8047 34 1.5244 1.6288 0.2675 0.1044 0.3901 35 0.6209 1.1283 0.6659 0.5074 0.7619 36 2.1046 1.9100 -0.0252 -0.1946 7.7121 37 2.6667 2.5288 -0.3084 -0.1380 0.4473 38 2.0909 2.0810 -0.0236 -0.0099 0.4218 39 2.0876 2.2107 -0.0194 0.1231 -6.3406 40 1.5255 1.6603 0.2065 0.1348 0.6527 41 1.6543 1.0086 -0.6171 -0.6457 1.0463 42 3.1516 3.1547 0.0024 0.0031 43 3.1516 3.1548 0.0039 0.0032 44 3.1461 3.1350 -0.0110 -0.0112 1.0165 45 3.1459 3.1481 0.0024 0.0022 46 3.1161 3.1102 -0.0050 -0.0058 47 3.1161 3.1110 -0.0064 -0.0051 48 3.1374 3.1275 -0.0096 -0.0099 49 3.1371 3.1529 0.0148 0.0158 1.0653 50 0.0025 -0.0297 0.0219 -0.0321 -1.4662 51 3.1394 2.9687 -3.1352 -0.1707 0.0544 52 -3.1391 -3.0107 0.0329 0.1284 3.9061 53 -0.0022 -0.0124 0.0173 -0.0102 -0.5866 54 -0.0033 0.0080 -0.0157 0.0113 -0.7169 55 -0.0118 0.6316 0.6466 0.6434 0.9950 56 -3.1373 -2.7388 0.2558 0.3986 1.5580 57 3.1383 2.9909 -0.0264 -0.1475 5.5906 58 3.1298 -2.6687 -2.5056 -5.7985 2.3142 59 0.0043 0.2441 0.2452 0.2398 0.9782 60 0.0003 -0.0204 -0.0004 -0.0207 61 3.1399 3.0761 -0.0191 -0.0638 3.3377 62 -3.1366 -3.0221 0.0149 0.1146 7.6962 63 0.0029 0.0744 -0.0038 0.0715 64 -0.0022 0.0834 -0.0261 0.0856 -3.2792 65 3.1277 2.9717 -0.0284 -0.1560 5.4997 66 3.1413 -3.0138 -0.0075 -6.1551 67 -0.0119 -0.1255 -0.0097 -0.1136 68 0.0014 -0.1156 0.0303 -0.1170 -3.8600 69 3.1373 -2.5817 -2.2111 -5.7190 2.5865 70 -3.1410 2.2718 2.8826 5.4128 1.8778 71 -3.1285 -2.9990 0.0322 0.1295 4.0177 72 0.0074 0.8181 0.9324 0.8107 0.8695 73 0.0122 -0.6116 -0.2571 -0.6238 2.4267 74 0.0013 0.0665 -0.0098 0.0652 75 3.1354 2.7764 -0.2822 -0.3590 1.2722 76 -3.1343 2.6424 2.5228 5.7767 2.2898 77 -0.0002 -0.9309 -0.8911 -0.9307 1.0444 78 -3.1399 -2.5095 0.2870 0.6305 2.1968 79 -0.0058 0.2004 0.0146 0.2062 14.0806 80 3.1378 -2.1139 -2.7690 -5.2517 1.8966 81 -0.0097 1.5488 0.9847 1.5585 1.5828 NAtoms= 15 NQM= 15 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 32 12 12 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 31.9720718 12.0000000 12.0000000 1.0078250 NucSpn= 0 0 0 0 0 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 16.0000000 6.0000000 6.0000000 1.0000000 Atom 11 12 13 14 15 IAtWgt= 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Sun Jul 15 10:52:53 2018, MaxMem= 134217728 cpu: 0.0 (Enter F:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3914 1.3999 1.3611 estimate D2E/DX2 ! ! R2 R(1,6) 1.4462 1.3951 1.4632 estimate D2E/DX2 ! ! R3 R(1,10) 1.091 1.091 1.091 estimate D2E/DX2 ! ! R4 R(2,3) 1.4076 1.392 1.4359 estimate D2E/DX2 ! ! R5 R(2,11) 1.0906 1.0902 1.0909 estimate D2E/DX2 ! ! R6 R(3,4) 1.3733 1.4094 1.3732 estimate D2E/DX2 ! ! R7 R(3,12) 1.0902 1.09 1.0903 estimate D2E/DX2 ! ! R8 R(4,5) 1.4429 1.4189 1.4842 estimate D2E/DX2 ! ! R9 R(4,9) 1.4186 1.4217 1.4155 estimate D2E/DX2 ! ! R10 R(5,6) 1.4213 1.4018 1.5015 estimate D2E/DX2 ! ! R11 R(5,7) 1.738 1.7761 1.8606 estimate D2E/DX2 ! ! R12 R(5,15) 1.7422 2.3228 1.0912 estimate D2E/DX2 ! ! R13 R(6,7) 2.4361 2.7975 1.8798 estimate D2E/DX2 ! ! R14 R(6,13) 1.0912 1.0909 1.0916 estimate D2E/DX2 ! ! R15 R(7,15) 1.8608 1.356 2.4831 estimate D2E/DX2 ! ! R16 R(8,9) 1.2184 1.2172 1.2195 estimate D2E/DX2 ! ! R17 R(8,14) 1.0707 1.0706 1.0708 estimate D2E/DX2 ! ! A1 A(2,1,6) 124.3369 120.3715 121.221 estimate D2E/DX2 ! ! A2 A(2,1,10) 118.1436 120.3155 120.7904 estimate D2E/DX2 ! ! A3 A(6,1,10) 116.9164 119.313 117.9772 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6117 119.5446 121.6181 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.1553 120.4473 119.797 estimate D2E/DX2 ! ! A6 A(3,2,11) 117.7436 120.0075 118.5542 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.38 121.0337 121.6422 estimate D2E/DX2 ! ! A8 A(2,3,12) 121.0186 120.6613 119.3557 estimate D2E/DX2 ! ! A9 A(4,3,12) 119.5514 118.3049 118.9644 estimate D2E/DX2 ! ! A10 A(3,4,5) 116.5131 119.0396 120.0697 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0069 120.5747 122.1628 estimate D2E/DX2 ! ! A12 A(5,4,9) 121.7977 120.3822 117.7613 estimate D2E/DX2 ! ! A13 A(4,5,6) 128.4521 119.4237 117.6262 estimate D2E/DX2 ! ! A14 A(4,5,7) 122.5294 117.6589 117.8812 estimate D2E/DX2 ! ! A15 A(4,5,15) 128.61 153.2336 115.5044 estimate D2E/DX2 ! ! A16 A(6,5,7) 100.4213 122.9165 67.0055 estimate D2E/DX2 ! ! A17 A(6,5,15) 93.3224 87.3427 117.9988 estimate D2E/DX2 ! ! A18 A(7,5,15) 64.6447 35.5752 111.8848 estimate D2E/DX2 ! ! A19 A(1,6,5) 109.4357 120.5865 117.6948 estimate D2E/DX2 ! ! A20 A(1,6,7) 144.8875 152.7924 117.4502 estimate D2E/DX2 ! ! A21 A(1,6,13) 119.2297 119.7991 117.0995 estimate D2E/DX2 ! ! A22 A(5,6,13) 126.666 119.613 117.3883 estimate D2E/DX2 ! ! A23 A(7,6,13) 95.1295 87.4056 111.0722 estimate D2E/DX2 ! ! A24 A(5,7,15) 57.7863 94.7841 24.065 estimate D2E/DX2 ! ! A25 L(9,8,14,15,-1) 180.752 180.5727 180.8476 estimate D2E/DX2 ! ! A26 L(9,8,14,7,-1) 180.7543 180.5725 181.0202 estimate D2E/DX2 ! ! A27 L(9,8,14,15,-2) 179.622 180.2611 179.0037 estimate D2E/DX2 ! ! A28 L(9,8,14,7,-2) 180.3755 180.2495 180.5211 estimate D2E/DX2 ! ! A29 L(4,9,8,15,-1) 178.2027 178.5368 177.9598 estimate D2E/DX2 ! ! A30 L(4,9,8,7,-1) 178.2475 178.5371 177.8067 estimate D2E/DX2 ! ! A31 L(4,9,8,7,-2) 179.1926 179.7619 178.6619 estimate D2E/DX2 ! ! A32 L(4,9,8,15,-2) 180.6472 179.743 181.4406 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.7004 0.1413 2.6535 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 170.0919 179.8729 -179.3944 estimate D2E/DX2 ! ! D3 D(10,1,2,3) -172.5031 -179.8595 -176.0928 estimate D2E/DX2 ! ! D4 D(10,1,2,11) -0.7108 -0.1279 1.8593 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.4591 -0.1869 -1.9893 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 36.1908 -0.6741 73.4256 estimate D2E/DX2 ! ! D7 D(2,1,6,13) -156.9205 -179.7562 -150.4419 estimate D2E/DX2 ! ! D8 D(10,1,6,5) 171.3647 179.8138 176.7912 estimate D2E/DX2 ! ! D9 D(10,1,6,7) -152.9035 179.3267 -107.7939 estimate D2E/DX2 ! ! D10 D(10,1,6,13) 13.9851 0.2446 28.3386 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -1.1701 0.0166 -0.0337 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 176.2465 179.9006 177.711 estimate D2E/DX2 ! ! D13 D(11,2,3,4) -173.1526 -179.7162 -178.0105 estimate D2E/DX2 ! ! D14 D(11,2,3,12) 4.264 0.1678 -0.2658 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 4.7774 -0.1274 -3.1189 estimate D2E/DX2 ! ! D16 D(2,3,4,9) 170.2649 179.2028 175.9525 estimate D2E/DX2 ! ! D17 D(12,3,4,5) -172.6776 179.9859 179.1278 estimate D2E/DX2 ! ! D18 D(12,3,4,9) -7.19 -0.6839 -1.8008 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -6.6225 0.0819 3.5557 estimate D2E/DX2 ! ! D20 D(3,4,5,7) -147.9206 179.7554 -73.6224 estimate D2E/DX2 ! ! D21 D(3,4,5,15) 130.1661 -179.967 150.3547 estimate D2E/DX2 ! ! D22 D(9,4,5,6) -171.8297 -179.2496 -175.556 estimate D2E/DX2 ! ! D23 D(9,4,5,7) 46.8722 0.4239 107.266 estimate D2E/DX2 ! ! D24 D(9,4,5,15) -35.0412 0.7015 -28.7569 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 3.8112 0.0734 -1.0544 estimate D2E/DX2 ! ! D26 D(4,5,6,13) 159.0746 179.6435 147.3068 estimate D2E/DX2 ! ! D27 D(7,5,6,1) 151.3984 -179.5821 109.511 estimate D2E/DX2 ! ! D28 D(7,5,6,13) -53.3382 -0.012 -102.1278 estimate D2E/DX2 ! ! D29 D(15,5,6,1) -143.782 -179.9045 -147.0173 estimate D2E/DX2 ! ! D30 D(15,5,6,13) 11.4814 -0.3345 1.3438 estimate D2E/DX2 ! ! D31 D(4,5,7,15) -121.1173 179.7851 -137.5166 estimate D2E/DX2 ! ! D32 D(6,5,7,15) 88.7424 -0.5537 112.2791 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 91 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad -------------------------------省略线-------------------------------------------------------------- Cycle 13 Pass 1 IDiag 1: RMSU= 7.35D-09 CP: 9.99D-01 1.02D+00 7.36D-01 1.70D+00 1.38D+00 CP: 1.76D+00 2.15D+00 2.37D+00 1.01D+00 1.02D+00 CP: 1.38D+00 1.16D+00 E= -706.597971443264 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.27D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -706.597971443282 IErMin=13 ErrMin= 3.27D-09 ErrMax= 3.27D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-14 BMatP= 1.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-05-0.135D-03 0.580D-05 0.479D-03 0.155D-02 0.403D-02 Coeff-Com: -0.196D-02-0.303D-02-0.146D-01-0.261D-01 0.352D-01 0.302D+00 Coeff-Com: 0.703D+00 Coeff: 0.247D-05-0.135D-03 0.580D-05 0.479D-03 0.155D-02 0.403D-02 Coeff: -0.196D-02-0.303D-02-0.146D-01-0.261D-01 0.352D-01 0.302D+00 Coeff: 0.703D+00 Gap= 0.052 Goal= None Shift= 0.000 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=7.09D-09 MaxDP=7.85D-07 DE=-4.55D-13 OVMax= 1.89D-07 SCF Done: E(UB3LYP) = -706.597971443 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0028 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000 <L.S>= 0.000000000000E+00 KE= 7.046374111140D+02 PE=-2.537508757152D+03 EE= 6.885725622253D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Sun Jul 15 12:59:11 2018, MaxMem= 134217728 cpu: 231.0 (Enter F:\G09W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sun Jul 15 12:59:11 2018, MaxMem= 134217728 cpu: 0.0 (Enter F:\G09W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 15 12:59:11 2018, MaxMem= 134217728 cpu: 0.0 (Enter F:\G09W\l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Jul 15 12:59:56 2018, MaxMem= 134217728 cpu: 45.0 (Enter F:\G09W\l716.exe) Dipole =-2.65614472D-01-1.99862274D+00 1.02802033D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022043 0.000008260 -0.000135887 2 6 0.000021723 -0.000004457 -0.000000176 3 6 -0.000041293 -0.000030305 0.000012083 4 6 -0.000009765 0.000080067 0.000030849 5 6 -0.000000232 -0.000372723 -0.000118457 6 6 0.000050847 0.000062606 0.000045084 7 16 0.000007734 0.000114439 -0.000086812 8 6 -0.000017819 0.000086911 -0.000055866 9 6 -0.000000307 -0.000071748 0.000064659 10 1 0.000000234 -0.000019946 0.000072647 11 1 -0.000002448 0.000004412 -0.000021936 12 1 -0.000001932 -0.000003930 0.000017729 13 1 0.000006427 -0.000009980 0.000030969 14 1 0.000006515 -0.000035550 0.000011407 15 1 0.000002359 0.000191943 0.000133707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372723 RMS 0.000081106 Leave Link 716 at Sun Jul 15 12:59:56 2018, MaxMem= 134217728 cpu: 0.0 (Enter F:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000186096 RMS 0.000032096 Search for a saddle point. Step number 21 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02671 0.00563 0.01277 0.01397 0.01843 Eigenvalues --- 0.01973 0.02095 0.02181 0.02250 0.02305 Eigenvalues --- 0.02436 0.03017 0.04639 0.05032 0.05502 Eigenvalues --- 0.07335 0.15075 0.15946 0.15998 0.16011 Eigenvalues --- 0.16260 0.17594 0.21338 0.22103 0.22710 Eigenvalues --- 0.25033 0.34267 0.34694 0.34697 0.34751 Eigenvalues --- 0.34793 0.36888 0.37145 0.39025 0.42661 Eigenvalues --- 0.42906 0.45749 0.48889 0.961191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R15 D20 D23 D28 A18 1 0.54240 0.34562 0.32863 -0.26963 0.26333 D27 R13 A16 A20 D6 1 -0.25684 -0.25349 -0.18874 -0.18110 0.16918 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01970 -0.02279 -0.00001 -0.02671 2 R2 0.03458 0.03463 -0.00001 0.00563 3 R3 0.00228 -0.00022 -0.00002 0.01277 4 R4 0.02093 0.02946 0.00003 0.01397 5 R5 0.00187 0.00176 -0.00001 0.01843 6 R6 -0.00975 -0.02154 0.00000 0.01973 7 R7 0.00226 -0.00058 0.00000 0.02095 8 R8 0.02215 0.01561 -0.00001 0.02181 9 R9 -0.00063 -0.00537 -0.00002 0.02250 10 R10 0.02436 0.02240 0.00004 0.02305 11 R11 -0.04321 0.08943 0.00000 0.02436 12 R12 -0.26541 -0.09730 -0.00004 0.03017 13 R13 -0.41627 -0.25349 0.00003 0.04639 14 R14 0.00283 -0.00102 -0.00002 0.05032 15 R15 0.35273 0.54240 0.00002 0.05502 16 R16 0.00446 0.00034 0.00009 0.07335 17 R17 0.00224 0.00139 0.00010 0.15075 18 A1 0.00163 -0.00864 -0.00005 0.15946 19 A2 0.00542 -0.00408 0.00000 0.15998 20 A3 -0.00710 0.01264 0.00000 0.16011 21 A4 0.00174 0.02401 0.00013 0.16260 22 A5 0.00056 -0.01327 -0.00007 0.17594 23 A6 -0.00236 -0.01038 0.00015 0.21338 24 A7 0.00615 -0.00885 0.00008 0.22103 25 A8 -0.00501 -0.00322 -0.00003 0.22710 26 A9 -0.00107 0.01224 -0.00001 0.25033 27 A10 0.00385 -0.00140 -0.00002 0.34267 28 A11 0.00697 0.01354 0.00000 0.34694 29 A12 -0.01077 -0.01250 -0.00001 0.34697 30 A13 -0.00891 0.01302 0.00000 0.34751 31 A14 0.03693 -0.04966 0.00000 0.34793 32 A15 -0.08317 0.00937 0.00004 0.36888 33 A16 -0.21539 -0.18874 0.00000 0.37145 34 A17 0.08579 0.01139 0.00001 0.39025 35 A18 0.25834 0.26333 -0.00001 0.42661 36 A19 -0.00218 -0.01641 -0.00004 0.42906 37 A20 -0.11093 -0.18110 -0.00001 0.45749 38 A21 -0.01307 0.00812 0.00004 0.48889 39 A22 0.02310 0.00894 -0.00001 0.96119 40 A23 0.07603 0.04527 0.000001000.00000 41 A24 -0.10856 -0.08812 0.000001000.00000 42 A25 0.00699 0.07156 0.000001000.00000 43 A26 0.00841 0.04554 0.000001000.00000 44 A27 -0.00744 0.00976 0.000001000.00000 45 A28 -0.00082 0.07349 0.000001000.00000 46 A29 -0.01032 -0.00660 0.000001000.00000 47 A30 -0.01133 -0.00609 0.000001000.00000 48 A31 -0.00184 -0.00024 0.000001000.00000 49 A32 0.00764 0.00350 0.000001000.00000 50 D1 0.00301 -0.01802 0.000001000.00000 51 D2 0.00056 -0.00426 0.000001000.00000 52 D3 0.01157 -0.00369 0.000001000.00000 53 D4 0.00911 0.01008 0.000001000.00000 54 D5 -0.01529 0.00033 0.000001000.00000 55 D6 0.16810 0.16918 0.000001000.00000 56 D7 0.14121 0.01365 0.000001000.00000 57 D8 -0.02386 -0.01417 0.000001000.00000 58 D9 0.15953 0.15468 0.000001000.00000 59 D10 0.13264 -0.00085 0.000001000.00000 60 D11 0.00550 0.02398 0.000001000.00000 61 D12 -0.00012 0.01102 0.000001000.00000 62 D13 0.00789 0.01036 0.000001000.00000 63 D14 0.00227 -0.00261 0.000001000.00000 64 D15 -0.00252 -0.01367 0.000001000.00000 65 D16 -0.00476 0.00375 0.000001000.00000 66 D17 0.00304 -0.00091 0.000001000.00000 67 D18 0.00080 0.01652 0.000001000.00000 68 D19 -0.00987 -0.00158 0.000001000.00000 69 D20 0.30526 0.34562 0.000001000.00000 70 D21 0.01892 0.04335 0.000001000.00000 71 D22 -0.00739 -0.01858 0.000001000.00000 72 D23 0.30774 0.32863 0.000001000.00000 73 D24 0.02140 0.02636 0.000001000.00000 74 D25 0.01949 0.00884 0.000001000.00000 75 D26 -0.12935 -0.00395 0.000001000.00000 76 D27 -0.16634 -0.25684 0.000001000.00000 77 D28 -0.31518 -0.26963 0.000001000.00000 78 D29 0.06146 -0.03508 0.000001000.00000 79 D30 -0.08738 -0.04787 0.000001000.00000 80 D31 -0.03784 -0.13900 0.000001000.00000 81 D32 0.16815 0.09098 0.000001000.00000 RFO step: Lambda0=2.667653150D-09 Lambda=-7.84993354D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034387 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000008 ITry= 1 IFail=0 DXMaxC= 1.25D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64699 -0.00001 0.00000 -0.00005 -0.00005 2.64694 R2 2.60768 0.00003 0.00000 0.00011 0.00011 2.60779 R3 2.04645 0.00000 0.00000 0.00002 0.00002 2.04647 R4 2.64490 -0.00003 0.00000 0.00000 0.00000 2.64490 R5 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R6 2.62829 0.00004 0.00000 0.00005 0.00005 2.62834 R7 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R8 2.74517 -0.00005 0.00000 -0.00013 -0.00013 2.74505 R9 2.67109 -0.00001 0.00000 -0.00003 -0.00003 2.67106 R10 2.71378 -0.00004 0.00000 -0.00001 -0.00001 2.71378 R11 3.71048 0.00008 0.00000 0.00015 0.00015 3.71062 R12 2.08527 0.00019 0.00000 0.00102 0.00102 2.08629 R13 5.21452 0.00002 0.00000 -0.00001 -0.00001 5.21451 R14 2.04499 -0.00001 0.00000 -0.00003 -0.00003 2.04496 R15 4.00303 0.00006 0.00000 0.00048 0.00048 4.00351 R16 2.27799 -0.00001 0.00000 -0.00001 -0.00001 2.27798 R17 2.00914 0.00000 0.00000 0.00000 0.00000 2.00915 A1 2.07654 0.00000 0.00000 -0.00007 -0.00007 2.07647 A2 2.09734 -0.00001 0.00000 -0.00003 -0.00003 2.09732 A3 2.10928 0.00001 0.00000 0.00009 0.00009 2.10937 A4 2.12771 -0.00001 0.00000 -0.00003 -0.00003 2.12768 A5 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A6 2.07182 0.00001 0.00000 0.00001 0.00001 2.07184 A7 2.09888 0.00000 0.00000 0.00006 0.00006 2.09894 A8 2.09639 0.00000 0.00000 -0.00007 -0.00007 2.09632 A9 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A10 2.07760 0.00000 0.00000 -0.00004 -0.00004 2.07756 A11 2.10640 0.00000 0.00000 0.00005 0.00005 2.10645 A12 2.09894 0.00000 0.00000 -0.00001 -0.00001 2.09893 A13 2.06108 0.00001 0.00000 -0.00001 -0.00001 2.06107 A14 2.04573 0.00003 0.00000 0.00041 0.00041 2.04614 A15 1.97929 0.00003 0.00000 0.00024 0.00024 1.97952 A16 1.87639 -0.00001 0.00000 -0.00007 -0.00007 1.87632 A17 1.97289 -0.00004 0.00000 -0.00056 -0.00056 1.97233 A18 1.43521 -0.00004 0.00000 -0.00002 -0.00002 1.43519 A19 2.11325 0.00000 0.00000 0.00003 0.00003 2.11328 A20 2.37368 0.00001 0.00000 0.00004 0.00004 2.37372 A21 2.12158 0.00000 0.00000 0.00003 0.00003 2.12161 A22 2.04681 0.00001 0.00000 -0.00002 -0.00002 2.04679 A23 1.52620 -0.00001 0.00000 0.00033 0.00033 1.52652 A24 0.54234 0.00004 0.00000 0.00022 0.00022 0.54256 A25 3.12516 0.00003 0.00000 0.00082 0.00082 3.12597 A26 3.11722 0.00003 0.00000 0.00140 0.00140 3.11862 A27 3.17192 -0.00002 0.00000 -0.00193 -0.00193 3.16999 A28 3.14222 0.00001 0.00000 -0.00029 -0.00029 3.14193 A29 3.15352 -0.00001 0.00000 -0.00021 -0.00021 3.15331 A30 3.16229 -0.00003 0.00000 -0.00071 -0.00071 3.16157 A31 3.13805 0.00002 0.00000 0.00043 0.00043 3.13849 A32 3.11962 0.00005 0.00000 0.00100 0.00100 3.12061 D1 0.02500 0.00001 0.00000 0.00000 0.00000 0.02500 D2 3.13634 0.00000 0.00000 -0.00058 -0.00058 3.13576 D3 -3.11030 0.00005 0.00000 0.00120 0.00120 -3.10910 D4 0.00104 0.00003 0.00000 0.00062 0.00062 0.00166 D5 0.08919 0.00001 0.00000 0.00044 0.00044 0.08963 D6 1.00340 0.00003 0.00000 0.00054 0.00054 1.00395 D7 -3.11372 0.00002 0.00000 0.00132 0.00132 -3.11240 D8 -3.05873 -0.00003 0.00000 -0.00077 -0.00077 -3.05951 D9 -2.14452 0.00000 0.00000 -0.00067 -0.00067 -2.14519 D10 0.02154 -0.00002 0.00000 0.00010 0.00010 0.02164 D11 -0.05680 -0.00002 0.00000 -0.00037 -0.00037 -0.05717 D12 3.10043 -0.00002 0.00000 -0.00024 -0.00024 3.10019 D13 3.11485 0.00000 0.00000 0.00021 0.00021 3.11506 D14 -0.01110 0.00000 0.00000 0.00034 0.00034 -0.01076 D15 -0.02496 0.00000 0.00000 0.00029 0.00029 -0.02467 D16 3.14021 0.00001 0.00000 0.00031 0.00031 3.14052 D17 3.10107 0.00000 0.00000 0.00016 0.00016 3.10123 D18 -0.01695 0.00001 0.00000 0.00018 0.00018 -0.01676 D19 0.13262 0.00002 0.00000 0.00013 0.00013 0.13275 D20 -2.15623 -0.00001 0.00000 -0.00022 -0.00022 -2.15646 D21 2.49919 0.00001 0.00000 -0.00051 -0.00051 2.49867 D22 -3.03245 0.00001 0.00000 0.00011 0.00011 -3.03234 D23 0.96189 -0.00002 0.00000 -0.00024 -0.00024 0.96164 D24 -0.66588 0.00000 0.00000 -0.00053 -0.00053 -0.66641 D25 -0.16693 -0.00002 0.00000 -0.00050 -0.00050 -0.16743 D26 3.03345 -0.00003 0.00000 -0.00135 -0.00135 3.03210 D27 2.19608 0.00002 0.00000 0.00003 0.00003 2.19611 D28 -0.88673 0.00001 0.00000 -0.00082 -0.00082 -0.88755 D29 -2.53618 -0.00004 0.00000 -0.00020 -0.00020 -2.53638 D30 0.66420 -0.00005 0.00000 -0.00104 -0.00104 0.66316 D31 -1.96130 -0.00002 0.00000 -0.00028 -0.00028 -1.96158 D32 1.95101 -0.00005 0.00000 -0.00059 -0.00059 1.95042 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001249 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-3.911586D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4007 1.3999 1.3611 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3799 1.3951 1.4632 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0829 1.091 1.091 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3996 1.392 1.4359 -DE/DX = 0.0 ! ! R5 R(2,11) 1.0848 1.0902 1.0909 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3908 1.4094 1.3732 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0826 1.09 1.0903 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4527 1.4189 1.4842 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4135 1.4217 1.4155 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4361 1.4018 1.5015 -DE/DX = 0.0 ! ! R11 R(5,7) 1.9635 1.7761 1.8606 -DE/DX = 0.0001 ! ! R12 R(5,15) 1.1035 2.3228 1.0912 -DE/DX = 0.0002 ! ! R13 R(6,7) 2.7594 2.7975 1.8798 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0822 1.0909 1.0916 -DE/DX = 0.0 ! ! R15 R(7,15) 2.1183 1.356 2.4831 -DE/DX = 0.0001 ! ! R16 R(8,9) 1.2055 1.2172 1.2195 -DE/DX = 0.0 ! ! R17 R(8,14) 1.0632 1.0706 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.9772 120.3715 121.221 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.169 120.3155 120.7904 -DE/DX = 0.0 ! ! A3 A(6,1,10) 120.8529 119.313 117.9772 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.9088 119.5446 121.6181 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.3623 120.4473 119.797 -DE/DX = 0.0 ! ! A6 A(3,2,11) 118.7068 120.0075 118.5542 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.257 121.0337 121.6422 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.1142 120.6613 119.3557 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.6228 118.3049 118.9644 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.0378 119.0396 120.0697 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.6881 120.5747 122.1628 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.2603 120.3822 117.7613 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.0912 119.4237 117.6262 -DE/DX = 0.0 ! ! A14 A(4,5,7) 117.2117 117.6589 117.8812 -DE/DX = 0.0 ! ! A15 A(4,5,15) 113.4049 153.2336 115.5044 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.5092 122.9165 67.0055 -DE/DX = 0.0 ! ! A17 A(6,5,15) 113.0382 87.3427 117.9988 -DE/DX = 0.0 ! ! A18 A(7,5,15) 82.2314 35.5752 111.8848 -DE/DX = 0.0 ! ! A19 A(1,6,5) 121.0803 120.5865 117.6948 -DE/DX = 0.0 ! ! A20 A(1,6,7) 136.0019 152.7924 117.4502 -DE/DX = 0.0 ! ! A21 A(1,6,13) 121.5577 119.7991 117.0995 -DE/DX = 0.0 ! ! A22 A(5,6,13) 117.2736 119.613 117.3883 -DE/DX = 0.0 ! ! A23 A(7,6,13) 87.4447 87.4056 111.0722 -DE/DX = 0.0 ! ! A24 A(5,7,15) 31.0738 94.7841 24.065 -DE/DX = 0.0 ! ! A25 L(9,8,14,15,-1) 179.0582 180.5727 180.8476 -DE/DX = 0.0 ! ! A26 L(9,8,14,7,-1) 178.6038 180.5725 181.0202 -DE/DX = 0.0 ! ! A27 L(9,8,14,15,-2) 181.7376 180.2611 179.0037 -DE/DX = 0.0 ! ! A28 L(9,8,14,7,-2) 180.0359 180.2495 180.5211 -DE/DX = 0.0 ! ! A29 L(4,9,8,15,-1) 180.6836 178.5368 177.9598 -DE/DX = 0.0 ! ! A30 L(4,9,8,7,-1) 181.1856 178.5371 177.8067 -DE/DX = 0.0 ! ! A31 L(4,9,8,7,-2) 179.7973 179.7619 178.6619 -DE/DX = 0.0 ! ! A32 L(4,9,8,15,-2) 178.7408 179.743 181.4406 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4325 0.1413 2.6535 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 179.6991 179.8729 -179.3944 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -178.2072 -179.8595 -176.0928 -DE/DX = 0.0 ! ! D4 D(10,1,2,11) 0.0593 -0.1279 1.8593 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 5.1104 -0.1869 -1.9893 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 57.4908 -0.6741 73.4256 -DE/DX = 0.0 ! ! D7 D(2,1,6,13) -178.403 -179.7562 -150.4419 -DE/DX = 0.0 ! ! D8 D(10,1,6,5) -175.2525 179.8138 176.7912 -DE/DX = 0.0 ! ! D9 D(10,1,6,7) -122.8721 179.3267 -107.7939 -DE/DX = 0.0 ! ! D10 D(10,1,6,13) 1.2342 0.2446 28.3386 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -3.2546 0.0166 -0.0337 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 177.6416 179.9006 177.711 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 178.468 -179.7162 -178.0105 -DE/DX = 0.0 ! ! D14 D(11,2,3,12) -0.6359 0.1678 -0.2658 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -1.4301 -0.1274 -3.1189 -DE/DX = 0.0 ! ! D16 D(2,3,4,9) 179.9208 179.2028 175.9525 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) 177.6781 179.9859 179.1278 -DE/DX = 0.0 ! ! D18 D(12,3,4,9) -0.971 -0.6839 -1.8008 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 7.5986 0.0819 3.5557 -DE/DX = 0.0 ! ! D20 D(3,4,5,7) -123.543 179.7554 -73.6224 -DE/DX = 0.0 ! ! D21 D(3,4,5,15) 143.1928 -179.967 150.3547 -DE/DX = 0.0 ! ! D22 D(9,4,5,6) -173.7463 -179.2496 -175.556 -DE/DX = 0.0 ! ! D23 D(9,4,5,7) 55.112 0.4239 107.266 -DE/DX = 0.0 ! ! D24 D(9,4,5,15) -38.1522 0.7015 -28.7569 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -9.5644 0.0734 -1.0544 -DE/DX = 0.0 ! ! D26 D(4,5,6,13) 173.8036 179.6435 147.3068 -DE/DX = 0.0 ! ! D27 D(7,5,6,1) 125.826 -179.5821 109.511 -DE/DX = 0.0 ! ! D28 D(7,5,6,13) -50.806 -0.012 -102.1278 -DE/DX = 0.0 ! ! D29 D(15,5,6,1) -145.3123 -179.9045 -147.0173 -DE/DX = 0.0 ! ! D30 D(15,5,6,13) 38.0558 -0.3345 1.3438 -DE/DX = -0.0001 ! ! D31 D(4,5,7,15) -112.374 179.7851 -137.5166 -DE/DX = 0.0 ! ! D32 D(6,5,7,15) 111.7846 -0.5537 112.2791 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 15 0.569 Angstoms. Leave Link 103 at Sun Jul 15 12:59:56 2018, MaxMem= 134217728 cpu: 0.0 (Enter F:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.603639 0.265487 0.131533 2 6 0 -3.726859 -0.805037 -0.085883 3 6 0 -2.337537 -0.635553 -0.083851 4 6 0 -1.786391 0.632050 0.070518 5 6 0 -2.673024 1.775757 0.197413 6 6 0 -4.081920 1.528354 0.324330 7 16 0 -2.443826 3.237127 -1.093788 8 6 0 0.813309 0.946894 0.093209 9 6 0 -0.384612 0.813463 0.075595 10 1 0 -5.673220 0.097268 0.152758 11 1 0 -4.130033 -1.801287 -0.233279 12 1 0 -1.685967 -1.489735 -0.217109 13 1 0 -4.719295 2.380497 0.521003 14 1 0 1.867087 1.087995 0.098002 15 1 0 -2.303713 2.540646 0.901840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400726 0.000000 3 C 2.448159 1.399623 0.000000 4 C 2.841650 2.419730 1.390830 0.000000 5 C 2.452046 2.802021 2.450730 1.452682 0.000000 6 C 1.379925 2.395632 2.809267 2.477344 1.436073 7 S 3.872577 4.359029 4.003614 2.928183 1.963501 8 C 5.459772 4.869750 3.530343 2.618795 3.585023 9 C 4.254832 3.717019 2.437004 1.413479 2.485494 10 H 1.082937 2.158570 3.423418 3.924308 3.438095 11 H 2.151498 1.084800 2.143434 3.392061 3.886337 12 H 3.422742 2.156680 1.082555 2.143544 3.436502 13 H 2.153679 3.391293 3.890396 3.444116 2.158159 14 H 6.522878 5.908436 4.547807 3.681921 4.592984 15 H 3.325565 3.767563 3.325804 2.145101 1.103478 6 7 8 9 10 6 C 0.000000 7 S 2.759405 0.000000 8 C 4.935057 4.154884 0.000000 9 C 3.773994 3.388505 1.205458 0.000000 10 H 2.147016 4.673498 6.542207 5.337440 0.000000 11 H 3.376352 5.382322 5.665309 4.578264 2.476885 12 H 3.891350 4.866841 3.504260 2.661564 4.307385 13 H 1.082163 2.918755 5.731312 4.630709 2.501742 14 H 5.969575 4.962167 1.063193 2.268483 7.605312 15 H 2.126094 2.118312 3.593015 2.710865 4.229042 11 12 13 14 15 11 H 0.000000 12 H 2.463896 0.000000 13 H 4.289929 4.972382 0.000000 14 H 6.665069 4.400929 6.725320 0.000000 15 H 4.845237 4.228194 2.450657 4.489089 0.000000 Symmetry turned off by external request. Stoichiometry C8H6S Framework group C1[X(C8H6S)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7345682 1.4043379 0.8271633 Leave Link 202 at Sun Jul 15 12:59:56 2018, MaxMem= 134217728 cpu: 0.0 |
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