From owner-chemistry@ccl.net Thu Sep 13 12:04:00 2012 From: "Nicolas Grimblat nicogreen6---gmail.com" To: CCL Subject: CCL: Frequency Calculation Problem Message-Id: <-47584-120913101358-20353-g+3iEiTj97mLdIi6YyzI3Q~~server.ccl.net> X-Original-From: "Nicolas Grimblat" Date: Thu, 13 Sep 2012 10:13:40 -0400 Sent to CCL by: "Nicolas Grimblat" [nicogreen6()gmail.com] Dear All, Mi name is Nicolas and im having problems with a frequency calculation (B3LYP/6-311+G**). It is TS with 55 heavy atoms. The opt went fine, though the frequency gives me this error, not mem nor Disk space. I try splitting the RWF and the same. Every time i restart the job it take less than 20 minutes to stop. This is the last part of the log 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. SCF Done: E(RB3LYP) = -2017.79900374 A.U. after 5 cycles Convg = 0.5751D-08 -V/T = 2.0041 Range of M.O.s used for correlation: 1 1166 NBasis= 1176 NAE= 158 NBE= 158 NFC= 0 NFV= 0 NROrb= 1166 NOA= 158 NOB= 158 NVA= 1008 NVB= 1008 **** Warning!!: The largest alpha MO coefficient is 0.11183179D+03 **** Warning!!: The smallest alpha delta epsilon is 0.96445386D-01 PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 39 centers at a time, making 2 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 231 degrees of freedom in the 1st order CPHF. IDoFFX=5. 231 vectors produced by pass 0 Test12= 1.59D-13 1.00D-09 XBig12= 9.19D+02 2.16D+01. AX will form 72 AO Fock derivatives at one time. 231 vectors produced by pass 1 Test12= 1.59D-13 1.00D-09 XBig12= 1.99D+02 1.76D+00. 228 vectors produced by pass 2 Test12= 1.59D-13 1.00D-09 XBig12= 1.83D+00 1.32D-01. 228 vectors produced by pass 3 Test12= 1.59D-13 1.00D-09 XBig12= 7.57D- 03 7.43D-03. 228 vectors produced by pass 4 Test12= 1.59D-13 1.00D-09 XBig12= 1.92D- 05 2.86D-04. 228 vectors produced by pass 5 Test12= 1.59D-13 1.00D-09 XBig12= 3.40D- 08 1.26D-05. 228 vectors produced by pass 6 Test12= 1.59D-13 1.00D-09 XBig12= 9.44D- 11 7.42D-07. 221 vectors produced by pass 7 Test12= 1.59D-13 1.00D-09 XBig12= 5.41D- 12 8.45D-08. 197 vectors produced by pass 8 Test12= 1.59D-13 1.00D-09 XBig12= 2.09D- 13 1.63D-08. 189 vectors produced by pass 9 Test12= 1.59D-13 1.00D-09 XBig12= 1.97D- 13 1.28D-08. 181 vectors produced by pass 10 Test12= 1.59D-13 1.00D-09 XBig12= 2.21D- 13 1.42D-08. 169 vectors produced by pass 11 Test12= 1.59D-13 1.00D-09 XBig12= 2.06D- 13 1.39D-08. 166 vectors produced by pass 12 Test12= 1.59D-13 1.00D-09 XBig12= 1.99D- 13 1.23D-08. 163 vectors produced by pass 13 Test12= 1.59D-13 1.00D-09 XBig12= 2.15D- 13 1.46D-08. 160 vectors produced by pass 14 Test12= 1.59D-13 1.00D-09 XBig12= 2.40D- 13 1.60D-08. 153 vectors produced by pass 15 Test12= 1.59D-13 1.00D-09 XBig12= 1.52D- 13 1.10D-08. 143 vectors produced by pass 16 Test12= 1.59D-13 1.00D-09 XBig12= 1.20D- 13 1.00D-08. 140 vectors produced by pass 17 Test12= 1.59D-13 1.00D-09 XBig12= 1.73D- 13 1.20D-08. 128 vectors produced by pass 18 Test12= 1.59D-13 1.00D-09 XBig12= 6.11D- 14 6.27D-09. 125 vectors produced by pass 19 Test12= 1.59D-13 1.00D-09 XBig12= 1.61D- 13 1.02D-08. 122 vectors produced by pass 20 Test12= 1.59D-13 1.00D-09 XBig12= 8.38D- 14 8.19D-09. 119 vectors produced by pass 21 Test12= 1.59D-13 1.00D-09 XBig12= 1.04D- 13 8.74D-09. 116 vectors produced by pass 22 Test12= 1.59D-13 1.00D-09 XBig12= 1.11D- 13 8.05D-09. 106 vectors produced by pass 23 Test12= 1.59D-13 1.00D-09 XBig12= 1.13D- 13 9.33D-09. 103 vectors produced by pass 24 Test12= 1.59D-13 1.00D-09 XBig12= 8.44D- 14 7.37D-09. 100 vectors produced by pass 25 Test12= 1.59D-13 1.00D-09 XBig12= 9.25D- 14 7.94D-09. 97 vectors produced by pass 26 Test12= 1.59D-13 1.00D-09 XBig12= 7.03D- 14 7.25D-09. 77 vectors produced by pass 27 Test12= 1.59D-13 1.00D-09 XBig12= 4.23D- 14 4.95D-09. 72 vectors produced by pass 28 Test12= 1.59D-13 1.00D-09 XBig12= 5.22D- 14 6.32D-09. 72 vectors produced by pass 29 Test12= 1.59D-13 1.00D-09 XBig12= 2.55D- 14 4.00D-09. 72 vectors produced by pass 30 Test12= 1.59D-13 1.00D-09 XBig12= 3.07D- 14 4.27D-09. 72 vectors produced by pass 31 Test12= 1.59D-13 1.00D-09 XBig12= 5.50D- 14 6.24D-09. 72 vectors produced by pass 32 Test12= 1.59D-13 1.00D-09 XBig12= 3.93D- 14 4.71D-09. 72 vectors produced by pass 33 Test12= 1.59D-13 1.00D-09 XBig12= 3.14D- 14 4.15D-09. 72 vectors produced by pass 34 Test12= 1.59D-13 1.00D-09 XBig12= 3.70D- 14 4.81D-09. 65 vectors produced by pass 35 Test12= 1.59D-13 1.00D-09 XBig12= 2.29D- 14 3.51D-09. 63 vectors produced by pass 36 Test12= 1.59D-13 1.00D-09 XBig12= 2.53D- 14 3.72D-09. 63 vectors produced by pass 37 Test12= 1.59D-13 1.00D-09 XBig12= 2.95D- 14 3.94D-09. 63 vectors produced by pass 38 Test12= 1.59D-13 1.00D-09 XBig12= 3.01D- 14 4.02D-09. 56 vectors produced by pass 39 Test12= 1.59D-13 1.00D-09 XBig12= 2.14D- 14 3.62D-09. 56 vectors produced by pass 40 Test12= 1.59D-13 1.00D-09 XBig12= 2.67D- 14 3.63D-09. 54 vectors produced by pass 41 Test12= 1.59D-13 1.00D-09 XBig12= 2.36D- 14 3.52D-09. 54 vectors produced by pass 42 Test12= 1.59D-13 1.00D-09 XBig12= 2.44D- 14 3.53D-09. 54 vectors produced by pass 43 Test12= 1.59D-13 1.00D-09 XBig12= 3.22D- 14 4.90D-09. 52 vectors produced by pass 44 Test12= 1.59D-13 1.00D-09 XBig12= 2.29D- 14 3.68D-09. 48 vectors produced by pass 45 Test12= 1.59D-13 1.00D-09 XBig12= 2.11D- 14 3.09D-09. 32 vectors produced by pass 46 Test12= 1.59D-13 1.00D-09 XBig12= 1.28D- 14 2.61D-09. 32 vectors produced by pass 47 Test12= 1.59D-13 1.00D-09 XBig12= 1.79D- 14 2.81D-09. 24 vectors produced by pass 48 Test12= 1.59D-13 1.00D-09 XBig12= 1.35D- 14 2.45D-09. 24 vectors produced by pass 49 Test12= 1.59D-13 1.00D-09 XBig12= 3.11D- 14 4.08D-09. 24 vectors produced by pass 50 Test12= 1.59D-13 1.00D-09 XBig12= 1.88D- 14 2.97D-09. 24 vectors produced by pass 51 Test12= 1.59D-13 1.00D-09 XBig12= 3.07D- 14 3.81D-09. 24 vectors produced by pass 52 Test12= 1.59D-13 1.00D-09 XBig12= 1.80D- 14 2.88D-09. 24 vectors produced by pass 53 Test12= 1.59D-13 1.00D-09 XBig12= 2.54D- 14 3.87D-09. 21 vectors produced by pass 54 Test12= 1.59D-13 1.00D-09 XBig12= 1.85D- 14 3.46D-09. 21 vectors produced by pass 55 Test12= 1.59D-13 1.00D-09 XBig12= 2.56D- 14 3.68D-09. 21 vectors produced by pass 56 Test12= 1.59D-13 1.00D-09 XBig12= 3.29D- 14 3.80D-09. 9 vectors produced by pass 57 Test12= 1.59D-13 1.00D-09 XBig12= 8.17D- 15 2.36D-09. 9 vectors produced by pass 58 Test12= 1.59D-13 1.00D-09 XBig12= 2.91D- 14 4.46D-09. 9 vectors produced by pass 59 Test12= 1.59D-13 1.00D-09 XBig12= 7.03D- 15 2.01D-09. 9 vectors produced by pass 60 Test12= 1.59D-13 1.00D-09 XBig12= 2.16D- 14 3.52D-09. 9 vectors produced by pass 61 Test12= 1.59D-13 1.00D-09 XBig12= 2.01D- 14 3.70D-09. 9 vectors produced by pass 62 Test12= 1.59D-13 1.00D-09 XBig12= 1.27D- 14 3.02D-09. 9 vectors produced by pass 63 Test12= 1.59D-13 1.00D-09 XBig12= 1.52D- 14 2.98D-09. 9 vectors produced by pass 64 Test12= 1.59D-13 1.00D-09 XBig12= 2.72D- 14 4.11D-09. 9 vectors produced by pass 65 Test12= 1.59D-13 1.00D-09 XBig12= 1.04D- 14 2.39D-09. 9 vectors produced by pass 66 Test12= 1.59D-13 1.00D-09 XBig12= 1.63D- 14 3.22D-09. 9 vectors produced by pass 67 Test12= 1.59D-13 1.00D-09 XBig12= 1.38D- 14 2.73D-09. 9 vectors produced by pass 68 Test12= 1.59D-13 1.00D-09 XBig12= 2.09D- 14 3.07D-09. 9 vectors produced by pass 69 Test12= 1.59D-13 1.00D-09 XBig12= 1.59D- 14 2.71D-09. 7 vectors produced by pass 70 Test12= 1.59D-13 1.00D-09 XBig12= 8.67D- 15 2.09D-09. 7 vectors produced by pass 71 Test12= 1.59D-13 1.00D-09 XBig12= 1.53D- 14 2.73D-09. 7 vectors produced by pass 72 Test12= 1.59D-13 1.00D-09 XBig12= 3.39D- 14 3.84D-09. 7 vectors produced by pass 73 Test12= 1.59D-13 1.00D-09 XBig12= 1.40D- 14 2.62D-09. 7 vectors produced by pass 74 Test12= 1.59D-13 1.00D-09 XBig12= 1.48D- 14 3.07D-09. 5 vectors produced by pass 75 Test12= 1.59D-13 1.00D-09 XBig12= 5.66D- 15 2.01D-09. Applied DIIS recursively to reduced A of dimension 6137. Erroneous write. Write 1407176 instead of 2454800. fd = 4 orig len = 2454800 left = 2454800 g_write Any suggestions would be fine =D Thank you all