From ce39913769d4f114eda9cc03dd58e664b48d08ec Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 5 Jun 2020 16:09:47 +0200 Subject: [PATCH] Fix initial states --- static/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/allyl_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/bef_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/bef_U-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/beh_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/beh_U-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/bh2_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/cclf_CC3_6-31+G(d).dat | 2 +- static/data/abs/cclf_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/cclf_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/cclf_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_FCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/cclf_FCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_TBE_CBS.dat | 2 +- static/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/ch3_TBE(FC)_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/ch_TBE(FC)_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/ch_U-CC3_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cn_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cn_U-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cno_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cno_U-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/co+_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/co+_U-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/f2bo_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/f2bs_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat | 4 ++-- static/data/abs/formylfluoride_CC3(FC)_aug-cc-pV5Z.dat | 4 ++-- static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat | 4 ++-- static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/formylfluoride_CC3_6-31+G(d).dat | 4 ++-- static/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat | 4 ++-- static/data/abs/formylfluoride_CCSDT_6-31+G(d).dat | 4 ++-- static/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat | 4 ++-- .../data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 4 ++-- .../abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 4 ++-- .../abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/formylfluoride_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/formylfluoride_TBE_CBS.dat | 4 ++-- static/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/h2bo_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/h2po_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/h2ps_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/hccl_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/hccl_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hccl_CC3_6-31+G(d).dat | 2 +- static/data/abs/hccl_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/hccl_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CCSDTQP_6-31+G(d).dat | 2 +- static/data/abs/hccl_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/hccl_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_FCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/hccl_FCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_TBE_CBS.dat | 2 +- static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/hcf_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hcf_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hcf_CC3_6-31+G(d).dat | 2 +- static/data/abs/hcf_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/hcf_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CCSDTQP_6-31+G(d).dat | 2 +- static/data/abs/hcf_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/hcf_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_FCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/hcf_FCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_TBE_CBS.dat | 2 +- static/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/hco_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/hco_U-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_CC2_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_CC3(FC)_6-31+G(d).dat | 8 ++++---- static/data/abs/hcp_CC3(FC)_aug-cc-pV5Z.dat | 8 ++++---- static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat | 8 ++++---- static/data/abs/hcp_CC3(FC)_aug-cc-pVQZ.dat | 8 ++++---- static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat | 8 ++++---- static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat | 8 ++++---- static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat | 8 ++++---- static/data/abs/hcp_CC3_6-31+G(d).dat | 8 ++++---- static/data/abs/hcp_CC3_aug-cc-pVDZ.dat | 8 ++++---- static/data/abs/hcp_CC3_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/hcp_CCSDTQP_6-31+G(d).dat | 8 ++++---- static/data/abs/hcp_CCSDTQ_6-31+G(d).dat | 8 ++++---- static/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat | 8 ++++---- static/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/hcp_CCSDT_6-31+G(d).dat | 8 ++++---- static/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat | 8 ++++---- static/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_FCI_aug-cc-pVDZ.dat | 8 ++++---- static/data/abs/hcp_FCI_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_TBE(FC)_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/hcp_TBE_CBS.dat | 8 ++++---- static/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hoc_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/hpo_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/hpo_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hpo_CC3_6-31+G(d).dat | 2 +- static/data/abs/hpo_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/hpo_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CCSDTQP_6-31+G(d).dat | 2 +- static/data/abs/hpo_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/hpo_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_FCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/hpo_FCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_TBE_CBS.dat | 2 +- static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/hps_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/hps_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hps_CC3_6-31+G(d).dat | 2 +- static/data/abs/hps_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/hps_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CCSDTQP_6-31+G(d).dat | 2 +- static/data/abs/hps_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/hps_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/hps_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/hps_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_FCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/hps_FCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_TBE_CBS.dat | 2 +- static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/hsif_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hsif_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hsif_CC3_6-31+G(d).dat | 2 +- static/data/abs/hsif_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/hsif_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CCSDTQP_6-31+G(d).dat | 2 +- static/data/abs/hsif_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/hsif_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_FCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/hsif_FCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_TBE_CBS.dat | 2 +- static/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/nco_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/nco_U-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/nh2_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/nitromethyl_TBE(FC)_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat | 8 ++++---- static/data/abs/no_RO-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/no_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/no_U-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/no_U-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/oh_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/oh_U-CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ph2_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/vinyl_TBE(FC)_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat | 6 +++--- 389 files changed, 646 insertions(+), 646 deletions(-) diff --git a/static/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat index 126915a7..816edd40 100644 --- a/static/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_1 _ 3.44 _ _ false - 1 1 A_1 1 2 A_1 _ 4.95 _ _ false + 1 2 A_2 1 2 B_1 _ 3.44 _ _ false + 1 2 A_2 1 2 A_1 _ 4.95 _ _ false diff --git a/static/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat index 4fafc245..68a24233 100644 --- a/static/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_1 _ 3.48 _ _ false - 1 1 A_1 1 2 A_1 _ 5.01 _ _ false + 1 2 A_2 1 2 B_1 _ 3.48 _ _ false + 1 2 A_2 1 2 A_1 _ 5.01 _ _ false diff --git a/static/data/abs/allyl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/allyl_TBE(FC)_aug-cc-pVTZ.dat index 2c3553f4..caad6989 100644 --- a/static/data/abs/allyl_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/allyl_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_1 _ 3.39 _ _ false - 1 1 A_1 1 2 A_1 _ 4.99 _ _ false + 1 2 A_2 1 2 B_1 _ 3.39 _ _ false + 1 2 A_2 1 2 A_1 _ 4.99 _ _ false diff --git a/static/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat index 57764e83..15746419 100644 --- a/static/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_1 _ 3.48 _ _ false - 1 1 A_1 1 2 A_1 _ 4.97 _ _ false + 1 2 A_2 1 2 B_1 _ 3.48 _ _ false + 1 2 A_2 1 2 A_1 _ 4.97 _ _ false diff --git a/static/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat index 09927233..2f6dd313 100644 --- a/static/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_1 _ 3.70 _ _ false - 1 1 A_1 1 2 A_1 _ 5.12 _ _ false + 1 2 A_2 1 2 B_1 _ 3.70 _ _ false + 1 2 A_2 1 2 A_1 _ 5.12 _ _ false diff --git a/static/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat index c4f2e33a..a584a3e0 100644 --- a/static/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Pi _ 4.15 _ _ false - 1 1 A_1 1 2 \Sigma^+ _ 6.21 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 4.15 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 6.21 _ _ false diff --git a/static/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat index 2313c409..b6513b28 100644 --- a/static/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Pi _ 4.18 _ _ false - 1 1 A_1 1 2 \Sigma^+ _ 6.31 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 4.18 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 6.31 _ _ false diff --git a/static/data/abs/bef_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/bef_TBE(FC)_aug-cc-pVTZ.dat index ffffd0db..ef4569d6 100644 --- a/static/data/abs/bef_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/bef_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Pi _ 4.14 _ _ false - 1 1 A_1 1 2 \Sigma^+ _ 6.21 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 4.14 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 6.21 _ _ false diff --git a/static/data/abs/bef_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/bef_U-CC3_aug-cc-pVTZ.dat index 59231be6..b0e58c68 100644 --- a/static/data/abs/bef_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/bef_U-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Pi _ 4.15 _ _ false - 1 1 A_1 1 2 \Sigma^+ _ 6.21 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 4.15 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 6.21 _ _ false diff --git a/static/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat index 71df061f..fb590392 100644 --- a/static/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Pi _ 4.18 _ _ false - 1 1 A_1 1 2 \Sigma^+ _ 6.31 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 4.18 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 6.31 _ _ false diff --git a/static/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat index 46005ada..4e5329ce 100644 --- a/static/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Pi _ 2.50 _ _ false - 1 1 A_1 2 2 \Pi _ 6.46 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 2.50 _ _ false + 1 2 \Sigma^+ 2 2 \Pi _ 6.46 _ _ false diff --git a/static/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat index 414aaf36..6418da8e 100644 --- a/static/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Pi _ 2.51 _ _ false - 1 1 A_1 2 2 \Pi _ 6.47 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 2.51 _ _ false + 1 2 \Sigma^+ 2 2 \Pi _ 6.47 _ _ false diff --git a/static/data/abs/beh_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/beh_TBE(FC)_aug-cc-pVTZ.dat index 55bf2583..515ab176 100644 --- a/static/data/abs/beh_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/beh_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Pi _ 2.49 _ _ false - 1 1 A_1 2 2 \Pi _ 6.46 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 2.49 _ _ false + 1 2 \Sigma^+ 2 2 \Pi _ 6.46 _ _ false diff --git a/static/data/abs/beh_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/beh_U-CC3_aug-cc-pVTZ.dat index 78d6865c..cd339beb 100644 --- a/static/data/abs/beh_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/beh_U-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Pi _ 2.50 _ _ false - 1 1 A_1 2 2 \Pi _ 6.46 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 2.50 _ _ false + 1 2 \Sigma^+ 2 2 \Pi _ 6.46 _ _ false diff --git a/static/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat index d66c4473..17ce3357 100644 --- a/static/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Pi _ 2.51 _ _ false - 1 1 A_1 2 2 \Pi _ 6.47 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 2.51 _ _ false + 1 2 \Sigma^+ 2 2 \Pi _ 6.47 _ _ false diff --git a/static/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat index 0447cfb7..41811855 100644 --- a/static/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_1 _ 1.20 _ _ false + 1 2 A_1 1 2 B_1 _ 1.20 _ _ false diff --git a/static/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat index e2e2f964..e747ee32 100644 --- a/static/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_1 _ 1.20 _ _ false + 1 2 A_1 1 2 B_1 _ 1.20 _ _ false diff --git a/static/data/abs/bh2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/bh2_TBE(FC)_aug-cc-pVTZ.dat index 57f2bc16..a8aa5202 100644 --- a/static/data/abs/bh2_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/bh2_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_1 _ 1.18 _ _ false + 1 2 A_1 1 2 B_1 _ 1.18 _ _ false diff --git a/static/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat index f1137be3..6e93c30f 100644 --- a/static/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_1 _ 1.19 _ _ false + 1 2 A_1 1 2 B_1 _ 1.19 _ _ false diff --git a/static/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat index 27c89b4e..1ed0da17 100644 --- a/static/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_1 _ 1.20 _ _ false + 1 2 A_1 1 2 B_1 _ 1.20 _ _ false diff --git a/static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat index d955da3e..49638f98 100644 --- a/static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.44 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.44 _ _ false diff --git a/static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat index f90831d6..4f95401a 100644 --- a/static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.40 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.40 _ _ false diff --git a/static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat index 75fd920f..f178cb46 100644 --- a/static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.35 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.35 _ _ false diff --git a/static/data/abs/cclf_CC2_aug-cc-pVTZ.dat b/static/data/abs/cclf_CC2_aug-cc-pVTZ.dat index 913feab9..7e22a2e0 100644 --- a/static/data/abs/cclf_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.57 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.57 _ _ false diff --git a/static/data/abs/cclf_CC3(FC)_6-31+G(d).dat b/static/data/abs/cclf_CC3(FC)_6-31+G(d).dat index 63359973..14f31f7d 100644 --- a/static/data/abs/cclf_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cclf_CC3(FC)_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.66 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.66 _ _ false diff --git a/static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat index de01e478..3b36e318 100644 --- a/static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.55 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.55 _ _ false diff --git a/static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat index 2e437fa5..a8fae2e4 100644 --- a/static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.63 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.63 _ _ false diff --git a/static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat index c7b2c7ad..8b0b7b99 100644 --- a/static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.55 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.55 _ _ false diff --git a/static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat index fbe822ca..48aa25c0 100644 --- a/static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.56 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.56 _ _ false diff --git a/static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat index a242beb2..13ca04ab 100644 --- a/static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.53 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.53 _ _ false diff --git a/static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat index 12e3ca5e..6468ca46 100644 --- a/static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.53 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.53 _ _ false diff --git a/static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat index 46646045..6d94ed78 100644 --- a/static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.55 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.55 _ _ false diff --git a/static/data/abs/cclf_CC3_6-31+G(d).dat b/static/data/abs/cclf_CC3_6-31+G(d).dat index 680b0d19..d35ba944 100644 --- a/static/data/abs/cclf_CC3_6-31+G(d).dat +++ b/static/data/abs/cclf_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.66 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.66 _ _ false diff --git a/static/data/abs/cclf_CC3_aug-cc-pVDZ.dat b/static/data/abs/cclf_CC3_aug-cc-pVDZ.dat index 672f3168..e24e13c7 100644 --- a/static/data/abs/cclf_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cclf_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.63 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.63 _ _ false diff --git a/static/data/abs/cclf_CC3_aug-cc-pVTZ.dat b/static/data/abs/cclf_CC3_aug-cc-pVTZ.dat index 9baa7c2e..9c2d8faf 100644 --- a/static/data/abs/cclf_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.56 _ 0.007 false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.56 _ 0.007 false diff --git a/static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat index c1b1d93a..5f5b2183 100644 --- a/static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.55 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.55 _ _ false diff --git a/static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat index e0e85757..2c92167c 100644 --- a/static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.56 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.56 _ _ false diff --git a/static/data/abs/cclf_CCSDTQ_6-31+G(d).dat b/static/data/abs/cclf_CCSDTQ_6-31+G(d).dat index b5e32f5a..9801306d 100644 --- a/static/data/abs/cclf_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/cclf_CCSDTQ_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.66 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.66 _ _ false diff --git a/static/data/abs/cclf_CCSDT_6-31+G(d).dat b/static/data/abs/cclf_CCSDT_6-31+G(d).dat index 7feb5fed..402502d5 100644 --- a/static/data/abs/cclf_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cclf_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.66 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.66 _ _ false diff --git a/static/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat index d7f71697..1ca240b7 100644 --- a/static/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.62 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.62 _ _ false diff --git a/static/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat index f4e07f0b..0e39ba1a 100644 --- a/static/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.55 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.55 _ _ false diff --git a/static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat index 13e1a295..be249a77 100644 --- a/static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.57 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.57 _ _ false diff --git a/static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat index 67732e2c..e93fa3c2 100644 --- a/static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.56 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.56 _ _ false diff --git a/static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat index 05bf6e9c..7231d846 100644 --- a/static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.34 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.34 _ _ false diff --git a/static/data/abs/cclf_FCI_aug-cc-pVDZ.dat b/static/data/abs/cclf_FCI_aug-cc-pVDZ.dat index e3941c5d..e64d92d3 100644 --- a/static/data/abs/cclf_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/cclf_FCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.62 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.62 _ _ false diff --git a/static/data/abs/cclf_FCI_aug-cc-pVTZ.dat b/static/data/abs/cclf_FCI_aug-cc-pVTZ.dat index 270b7162..f7ef6396 100644 --- a/static/data/abs/cclf_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_FCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.63 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.63 _ _ false diff --git a/static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 06ccfd2b..94c545ff 100644 --- a/static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.61 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.61 _ _ false diff --git a/static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 1c8476e1..3df816a4 100644 --- a/static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.39 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.39 _ _ false diff --git a/static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 9054892f..8c1bf66a 100644 --- a/static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.54 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 73f6848e..5d5aa182 100644 --- a/static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.63 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.63 _ _ false diff --git a/static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat index e6369c96..26a91510 100644 --- a/static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.39 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.39 _ _ false diff --git a/static/data/abs/cclf_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cclf_TBE(FC)_aug-cc-pVTZ.dat index 4c9824e0..457d844a 100644 --- a/static/data/abs/cclf_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.55 93.9 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.55 93.9 _ false diff --git a/static/data/abs/cclf_TBE_CBS.dat b/static/data/abs/cclf_TBE_CBS.dat index 550b78b4..3e4f84d8 100644 --- a/static/data/abs/cclf_TBE_CBS.dat +++ b/static/data/abs/cclf_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.54 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat index 715317d5..230519fc 100644 --- a/static/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A_1^\prime _ 5.85 _ _ false - 1 1 A_1 1 2 E^\prime _ 6.97 _ _ false - 1 1 A_1 2 2 E^\prime _ 7.19 _ _ false - 1 1 A_1 1 2 A_2^{\prime\prime} _ 7.65 _ _ false + 1 2 A_2^{\prime\prime} 1 2 A_1^\prime _ 5.85 _ _ false + 1 2 A_2^{\prime\prime} 1 2 E^\prime _ 6.97 _ _ false + 1 2 A_2^{\prime\prime} 2 2 E^\prime _ 7.19 _ _ false + 1 2 A_2^{\prime\prime} 2 2 A_2^{\prime\prime} _ 7.65 _ _ false diff --git a/static/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat index 14aeff78..63994d8f 100644 --- a/static/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A_1^\prime _ 5.87 _ _ false - 1 1 A_1 1 2 E^\prime _ 6.98 _ _ false - 1 1 A_1 2 2 E^\prime _ 7.20 _ _ false - 1 1 A_1 1 2 A_2^{\prime\prime} _ 7.66 _ _ false + 1 2 A_2^{\prime\prime} 1 2 A_1^\prime _ 5.87 _ _ false + 1 2 A_2^{\prime\prime} 1 2 E^\prime _ 6.98 _ _ false + 1 2 A_2^{\prime\prime} 2 2 E^\prime _ 7.20 _ _ false + 1 2 A_2^{\prime\prime} 2 2 A_2^{\prime\prime} _ 7.66 _ _ false diff --git a/static/data/abs/ch3_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ch3_TBE(FC)_aug-cc-pVTZ.dat index 6b68ca26..941afd62 100644 --- a/static/data/abs/ch3_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ch3_TBE(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A_1^\prime _ 5.85 _ _ false - 1 1 A_1 1 2 E^\prime _ 6.96 _ _ false - 1 1 A_1 2 2 E^\prime _ 7.18 _ _ false - 1 1 A_1 1 2 A_2^{\prime\prime} _ 7.65 _ _ false + 1 2 A_2^{\prime\prime} 1 2 A_1^\prime _ 5.85 _ _ false + 1 2 A_2^{\prime\prime} 1 2 E^\prime _ 6.96 _ _ false + 1 2 A_2^{\prime\prime} 2 2 E^\prime _ 7.18 _ _ false + 1 2 A_2^{\prime\prime} 2 2 A_2^{\prime\prime} _ 7.65 _ _ false diff --git a/static/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat index 6768861b..731ae029 100644 --- a/static/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A_1^\prime _ 5.86 _ _ false - 1 1 A_1 1 2 E^\prime _ 6.97 _ _ false - 1 1 A_1 2 2 E^\prime _ 7.19 _ _ false - 1 1 A_1 1 2 A_2^{\prime\prime} _ 7.65 _ _ false + 1 2 A_2^{\prime\prime} 1 2 A_1^\prime _ 5.86 _ _ false + 1 2 A_2^{\prime\prime} 1 2 E^\prime _ 6.97 _ _ false + 1 2 A_2^{\prime\prime} 2 2 E^\prime _ 7.19 _ _ false + 1 2 A_2^{\prime\prime} 2 2 A_2^{\prime\prime} _ 7.65 _ _ false diff --git a/static/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat index ce383b5f..024a05b4 100644 --- a/static/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A_1^\prime _ 5.89 _ _ false - 1 1 A_1 1 2 E^\prime _ 7.00 _ _ false - 1 1 A_1 2 2 E^\prime _ 7.21 _ _ false - 1 1 A_1 1 2 A_2^{\prime\prime} _ 7.67 _ _ false + 1 2 A_2^{\prime\prime} 1 2 A_1^\prime _ 5.89 _ _ false + 1 2 A_2^{\prime\prime} 1 2 E^\prime _ 7.00 _ _ false + 1 2 A_2^{\prime\prime} 2 2 E^\prime _ 7.21 _ _ false + 1 2 A_2^{\prime\prime} 2 2 A_2^{\prime\prime} _ 7.67 _ _ false diff --git a/static/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat index 49b317b4..f37e5031 100644 --- a/static/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Delta _ 3.10 _ _ false - 1 1 A_1 1 2 \Sigma^- _ 3.55 _ _ false - 1 1 A_1 1 2 \Sigma^+ _ 4.40 _ _ false + 1 2 \Pi 1 2 \Delta _ 3.10 _ _ false + 1 2 \Pi 1 2 \Sigma^- _ 3.55 _ _ false + 1 2 \Pi 1 2 \Sigma^+ _ 4.40 _ _ false diff --git a/static/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat index a1f4cbb9..ef34d6f6 100644 --- a/static/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Delta _ 3.17 _ _ false - 1 1 A_1 1 2 \Sigma^- _ 4.39 _ _ false - 1 1 A_1 1 2 \Sigma^+ _ 5.36 _ _ false + 1 2 \Pi 1 2 \Delta _ 3.17 _ _ false + 1 2 \Pi 1 2 \Sigma^- _ 4.39 _ _ false + 1 2 \Pi 1 2 \Sigma^+ _ 5.36 _ _ false diff --git a/static/data/abs/ch_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ch_TBE(FC)_aug-cc-pVTZ.dat index 9550a7e9..2297f225 100644 --- a/static/data/abs/ch_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ch_TBE(FC)_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Delta _ 2.91 _ _ false - 1 1 A_1 1 2 \Sigma^- _ 3.29 _ _ false - 1 1 A_1 1 2 \Sigma^+ _ 3.98 _ _ false + 1 2 \Pi 1 2 \Delta _ 2.91 _ _ false + 1 2 \Pi 1 2 \Sigma^- _ 3.29 _ _ false + 1 2 \Pi 1 2 \Sigma^+ _ 3.98 _ _ false diff --git a/static/data/abs/ch_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/ch_U-CC3_aug-cc-pVTZ.dat index 27fed390..0971458c 100644 --- a/static/data/abs/ch_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ch_U-CC3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Delta _ 3.11 _ _ false - 1 1 A_1 1 2 \Sigma^- _ 3.61 _ _ false - 1 1 A_1 1 2 \Sigma^+ _ 4.45 _ _ false + 1 2 \Pi 1 2 \Delta _ 3.11 _ _ false + 1 2 \Pi 1 2 \Sigma^- _ 3.61 _ _ false + 1 2 \Pi 1 2 \Sigma^+ _ 4.45 _ _ false diff --git a/static/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat index d8fb619f..7184d480 100644 --- a/static/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Delta _ 3.18 _ _ false - 1 1 A_1 1 2 \Sigma^- _ 4.58 _ _ false - 1 1 A_1 1 2 \Sigma^+ _ 5.47 _ _ false + 1 2 \Pi 1 2 \Delta _ 3.18 _ _ false + 1 2 \Pi 1 2 \Sigma^- _ 4.58 _ _ false + 1 2 \Pi 1 2 \Sigma^+ _ 5.47 _ _ false diff --git a/static/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat index 4c5f19e6..be175810 100644 --- a/static/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Pi _ 1.36 _ _ false - 1 1 A_1 1 2 \Sigma^+ _ 3.26 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 1.36 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 3.26 _ _ false diff --git a/static/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat index c5292aa6..8a47fefe 100644 --- a/static/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Pi _ 1.34 _ _ false - 1 1 A_1 1 2 \Sigma^+ _ 3.35 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 1.34 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 3.35 _ _ false diff --git a/static/data/abs/cn_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cn_TBE(FC)_aug-cc-pVTZ.dat index 0a16d4bc..0e5bd991 100644 --- a/static/data/abs/cn_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cn_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Pi _ 1.34 _ _ false - 1 1 A_1 1 2 \Sigma^+ _ 3.22 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 1.34 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 3.22 _ _ false diff --git a/static/data/abs/cn_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/cn_U-CC3_aug-cc-pVTZ.dat index ae579df8..0ab15258 100644 --- a/static/data/abs/cn_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cn_U-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Pi _ 1.40 _ _ false - 1 1 A_1 1 2 \Sigma^+ _ 3.31 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 1.40 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 3.31 _ _ false diff --git a/static/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat index b12ed602..68103f5f 100644 --- a/static/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Pi _ 1.56 _ _ false - 1 1 A_1 1 2 \Sigma^+ _ 3.54 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 1.56 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 3.54 _ _ false diff --git a/static/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat index 20c83028..0a4ad8a5 100644 --- a/static/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Sigma^+ _ 1.77 _ _ false - 1 1 A_1 1 2 \Pi _ 5.51 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 1.77 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 5.51 _ _ false diff --git a/static/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat index 769b89cc..11312589 100644 --- a/static/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Sigma^+ _ 2.25 _ _ false - 1 1 A_1 1 2 \Pi _ 5.60 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 2.25 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 5.60 _ _ false diff --git a/static/data/abs/cno_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cno_TBE(FC)_aug-cc-pVTZ.dat index 6d649b1e..1da67a7b 100644 --- a/static/data/abs/cno_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cno_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Sigma^+ _ 1.61 _ _ false - 1 1 A_1 1 2 \Pi _ 5.49 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 1.61 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 5.49 _ _ false diff --git a/static/data/abs/cno_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/cno_U-CC3_aug-cc-pVTZ.dat index e96f89e4..d240c7ba 100644 --- a/static/data/abs/cno_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cno_U-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Sigma^+ _ 1.75 _ _ false - 1 1 A_1 1 2 \Pi _ 5.52 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 1.75 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 5.52 _ _ false diff --git a/static/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat index ee7595af..cbea4dc7 100644 --- a/static/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Sigma^+ _ 2.24 _ _ false - 1 1 A_1 1 2 \Pi _ 5.68 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 2.24 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 5.68 _ _ false diff --git a/static/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat index 4df0f1e0..e40650ca 100644 --- a/static/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Pi _ 3.29 _ _ false - 1 1 A_1 1 2 \Sigma^+ _ 5.68 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 3.29 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 5.68 _ _ false diff --git a/static/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat index ffdc8251..93de0cd5 100644 --- a/static/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Pi _ 3.29 _ _ false - 1 1 A_1 1 2 \Sigma^+ _ 6.02 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 3.29 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 6.02 _ _ false diff --git a/static/data/abs/co+_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/co+_TBE(FC)_aug-cc-pVTZ.dat index 9de74b85..1201fcf3 100644 --- a/static/data/abs/co+_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/co+_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Pi _ 3.28 _ _ false - 1 1 A_1 1 2 \Sigma^+ _ 5.81 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 3.28 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 5.81 _ _ false diff --git a/static/data/abs/co+_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/co+_U-CC3_aug-cc-pVTZ.dat index 1961d18b..57c1a17c 100644 --- a/static/data/abs/co+_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/co+_U-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Pi _ 3.33 _ _ false - 1 1 A_1 1 2 \Sigma^+ _ 5.76 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 3.33 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 5.76 _ _ false diff --git a/static/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat index f85dc1b1..114307f4 100644 --- a/static/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Pi _ 3.60 _ _ false - 1 1 A_1 1 2 \Sigma^+ _ 6.21 _ _ false + 1 2 \Sigma^+ 1 2 \Pi _ 3.60 _ _ false + 1 2 \Sigma^+ 2 2 \Sigma^+ _ 6.21 _ _ false diff --git a/static/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat index 79bb5cc8..72aa1193 100644 --- a/static/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_1 _ 0.71 _ _ false - 1 1 A_1 1 2 A_1 _ 2.79 _ _ false + 1 2 B_2 1 2 B_1 _ 0.71 _ _ false + 1 2 B_2 1 2 A_1 _ 2.79 _ _ false diff --git a/static/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat index 6bade7f4..9b931893 100644 --- a/static/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_1 _ 0.73 _ _ false - 1 1 A_1 1 2 A_1 _ 2.83 _ _ false + 1 2 B_2 1 2 B_1 _ 0.73 _ _ false + 1 2 B_2 1 2 A_1 _ 2.83 _ _ false diff --git a/static/data/abs/f2bo_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/f2bo_TBE(FC)_aug-cc-pVTZ.dat index b133db6a..4598d996 100644 --- a/static/data/abs/f2bo_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bo_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_1 _ 0.73 _ _ false - 1 1 A_1 1 2 A_1 _ 2.80 _ _ false + 1 2 B_2 1 2 B_1 _ 0.73 _ _ false + 1 2 B_2 1 2 A_1 _ 2.80 _ _ false diff --git a/static/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat index f8c15ffb..e37e1aaf 100644 --- a/static/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_1 _ 0.71 _ _ false - 1 1 A_1 1 2 A_1 _ 2.79 _ _ false + 1 2 B_2 1 2 B_1 _ 0.71 _ _ false + 1 2 B_2 1 2 A_1 _ 2.79 _ _ false diff --git a/static/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat index b36d4d9f..a97e6baf 100644 --- a/static/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_1 _ 0.74 _ _ false - 1 1 A_1 1 2 A_1 _ 2.84 _ _ false + 1 2 B_2 1 2 B_1 _ 0.74 _ _ false + 1 2 B_2 1 2 A_1 _ 2.84 _ _ false diff --git a/static/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat index ec272e3d..632ef664 100644 --- a/static/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_1 _ 0.48 _ _ false - 1 1 A_1 1 2 A_1 _ 2.93 _ _ false + 1 2 B_2 1 2 B_1 _ 0.48 _ _ false + 1 2 B_2 1 2 A_1 _ 2.93 _ _ false diff --git a/static/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat index 713ed208..68c2b635 100644 --- a/static/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_1 _ 0.49 _ _ false - 1 1 A_1 1 2 A_1 _ 3.01 _ _ false + 1 2 B_2 1 2 B_1 _ 0.49 _ _ false + 1 2 B_2 1 2 A_1 _ 3.01 _ _ false diff --git a/static/data/abs/f2bs_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/f2bs_TBE(FC)_aug-cc-pVTZ.dat index 611f61ad..c0d1ecef 100644 --- a/static/data/abs/f2bs_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bs_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_1 _ 0.51 _ _ false - 1 1 A_1 1 2 A_1 _ 2.99 _ _ false + 1 2 B_2 1 2 B_1 _ 0.51 _ _ false + 1 2 B_2 1 2 A_1 _ 2.99 _ _ false diff --git a/static/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat index 84aebe8d..81a41ae2 100644 --- a/static/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_1 _ 0.48 _ _ false - 1 1 A_1 1 2 A_1 _ 2.94 _ _ false + 1 2 B_2 1 2 B_1 _ 0.48 _ _ false + 1 2 B_2 1 2 A_1 _ 2.94 _ _ false diff --git a/static/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat index 19cc1b46..3f7bbb33 100644 --- a/static/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_1 _ 0.51 _ _ false - 1 1 A_1 1 2 A_1 _ 3.03 _ _ false + 1 2 B_2 1 2 B_1 _ 0.51 _ _ false + 1 2 B_2 1 2 A_1 _ 3.03 _ _ false diff --git a/static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat index 8d1e8597..2f7121ea 100644 --- a/static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 5.91 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.50 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.91 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.50 _ _ false diff --git a/static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat index 0c323501..c3fc9370 100644 --- a/static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 5.92 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.52 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.92 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.52 _ _ false diff --git a/static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat index 9d5f074a..eb51b661 100644 --- a/static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 5.93 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.54 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.93 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.54 _ _ false diff --git a/static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat index 6b724ae6..f980d607 100644 --- a/static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 6.14 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.70 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.14 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.70 _ _ false diff --git a/static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat b/static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat index c8a0122e..27f9e705 100644 --- a/static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 6.09 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.72 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.09 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.72 _ _ false diff --git a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pV5Z.dat index 94507d20..c35ab002 100644 --- a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pV5Z.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 6.00 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.64 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.00 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.64 _ _ false diff --git a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat index e0b81e8a..953cd043 100644 --- a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 6.03 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.65 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.03 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.65 _ _ false diff --git a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVQZ.dat index a1009946..5a8bca1d 100644 --- a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 5.99 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.63 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.99 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.63 _ _ false diff --git a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat index d3eca6f6..418cc456 100644 --- a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 5.99 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.62 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.99 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.62 _ _ false diff --git a/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat index a8fa88ea..eee9cf31 100644 --- a/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 5.97 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.61 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.97 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.61 _ _ false diff --git a/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat index 05e6570b..bdc4b570 100644 --- a/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 5.98 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.62 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.98 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.62 _ _ false diff --git a/static/data/abs/formylfluoride_CC3_6-31+G(d).dat b/static/data/abs/formylfluoride_CC3_6-31+G(d).dat index 713cad72..352bd955 100644 --- a/static/data/abs/formylfluoride_CC3_6-31+G(d).dat +++ b/static/data/abs/formylfluoride_CC3_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 6.09 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.72 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.09 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.72 _ _ false diff --git a/static/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat b/static/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat index 99e43c39..3c945b7c 100644 --- a/static/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 6.03 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.65 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.03 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.65 _ _ false diff --git a/static/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat index 5c17f71e..24d43c28 100644 --- a/static/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 5.99 _ 0.001 false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.62 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.99 _ 0.001 false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.62 _ _ false diff --git a/static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat index d081e6e4..2301bae5 100644 --- a/static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 5.99 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.99 _ _ false diff --git a/static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat index bf7dbe5b..82344ea5 100644 --- a/static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 6.00 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.00 _ _ false diff --git a/static/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat b/static/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat index fa4dad59..9d027178 100644 --- a/static/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 6.07 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.71 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.07 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.71 _ _ false diff --git a/static/data/abs/formylfluoride_CCSDT_6-31+G(d).dat b/static/data/abs/formylfluoride_CCSDT_6-31+G(d).dat index 0cd44f2c..1ab35c67 100644 --- a/static/data/abs/formylfluoride_CCSDT_6-31+G(d).dat +++ b/static/data/abs/formylfluoride_CCSDT_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 6.06 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.70 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.06 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.70 _ _ false diff --git a/static/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat index d08d10a2..effaa631 100644 --- a/static/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 6.00 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.62 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.00 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.62 _ _ false diff --git a/static/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat index 1cf50737..3a38d398 100644 --- a/static/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 5.96 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.60 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.96 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.60 _ _ false diff --git a/static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat index 47ddc1fe..05eb6a37 100644 --- a/static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 6.02 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.60 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.02 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.60 _ _ false diff --git a/static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat index fd7bbc37..ca87902f 100644 --- a/static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 6.03 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.63 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.03 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.63 _ _ false diff --git a/static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat index c5a62404..5ed70043 100644 --- a/static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 6.00 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.60 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.00 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.60 _ _ false diff --git a/static/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat b/static/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat index 577c49ed..21be1589 100644 --- a/static/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 6.00 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.65 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.00 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.65 _ _ false diff --git a/static/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 36ed3c43..0fbeaa4e 100644 --- a/static/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 6.17 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.80 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.17 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.80 _ _ false diff --git a/static/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 0d2c0861..0868b194 100644 --- a/static/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 5.78 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.48 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.78 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.48 _ _ false diff --git a/static/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 839c6d6b..abe1db18 100644 --- a/static/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 5.99 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.67 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.99 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.67 _ _ false diff --git a/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat index bb552e33..a99dd5db 100644 --- a/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 6.19 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.85 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.19 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.85 _ _ false diff --git a/static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat index 5d79dba3..026e3c00 100644 --- a/static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 5.88 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.51 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.88 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.51 _ _ false diff --git a/static/data/abs/formylfluoride_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_TBE(FC)_aug-cc-pVTZ.dat index 331a6cf6..ef13af6e 100644 --- a/static/data/abs/formylfluoride_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 5.96 91.2 _ false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.73 97.9 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.96 91.2 _ false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.73 97.9 _ false diff --git a/static/data/abs/formylfluoride_TBE_CBS.dat b/static/data/abs/formylfluoride_TBE_CBS.dat index aa2a04f0..d82c5651 100644 --- a/static/data/abs/formylfluoride_TBE_CBS.dat +++ b/static/data/abs/formylfluoride_TBE_CBS.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 5.97 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} _ 5.75 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.97 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} _ 5.75 _ _ false diff --git a/static/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat index 4e1adcea..ee7db3c3 100644 --- a/static/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_1 _ 2.17 _ _ false - 1 1 A_1 1 2 A_1 _ 3.52 _ _ false + 1 2 B_2 1 2 B_1 _ 2.17 _ _ false + 1 2 B_2 1 2 A_1 _ 3.52 _ _ false diff --git a/static/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat index 4d8e05ce..ef57860d 100644 --- a/static/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_1 _ 2.13 _ _ false - 1 1 A_1 1 2 A_1 _ 3.51 _ _ false + 1 2 B_2 1 2 B_1 _ 2.13 _ _ false + 1 2 B_2 1 2 A_1 _ 3.51 _ _ false diff --git a/static/data/abs/h2bo_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/h2bo_TBE(FC)_aug-cc-pVTZ.dat index fc6e9f5e..a42e99eb 100644 --- a/static/data/abs/h2bo_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/h2bo_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_1 _ 2.15 _ _ false - 1 1 A_1 1 2 A_1 _ 3.49 _ _ false + 1 2 B_2 1 2 B_1 _ 2.15 _ _ false + 1 2 B_2 1 2 A_1 _ 3.49 _ _ false diff --git a/static/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat index b9b05901..47acfe7c 100644 --- a/static/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_1 _ 2.17 _ _ false - 1 1 A_1 1 2 A_1 _ 3.52 _ _ false + 1 2 B_2 1 2 B_1 _ 2.17 _ _ false + 1 2 B_2 1 2 A_1 _ 3.52 _ _ false diff --git a/static/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat index 4f9bc97a..da3b81b8 100644 --- a/static/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_1 _ 2.14 _ _ false - 1 1 A_1 1 2 A_1 _ 3.53 _ _ false + 1 2 B_2 1 2 B_1 _ 2.14 _ _ false + 1 2 B_2 1 2 A_1 _ 3.53 _ _ false diff --git a/static/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat index 1afbedea..15ede695 100644 --- a/static/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A^{\prime\prime} _ 2.83 _ _ false - 1 1 A_1 1 2 A^\prime _ 4.23 _ _ false + 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.83 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 4.23 _ _ false diff --git a/static/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat index b5a86c9a..40f1af63 100644 --- a/static/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A^{\prime\prime} _ 2.91 _ _ false - 1 1 A_1 1 2 A^\prime _ 4.27 _ _ false + 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.91 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 4.27 _ _ false diff --git a/static/data/abs/h2po_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/h2po_TBE(FC)_aug-cc-pVTZ.dat index f32db361..9c49abb6 100644 --- a/static/data/abs/h2po_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/h2po_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A^{\prime\prime} _ 2.80 _ _ false - 1 1 A_1 1 2 A^\prime _ 4.21 _ _ false + 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.80 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 4.21 _ _ false diff --git a/static/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat index d301e2b8..2fcc3e12 100644 --- a/static/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A^{\prime\prime} _ 2.83 _ _ false - 1 1 A_1 1 2 A^\prime _ 4.21 _ _ false + 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.83 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 4.21 _ _ false diff --git a/static/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat index a99b3f15..4ec932dd 100644 --- a/static/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A^{\prime\prime} _ 2.91 _ _ false - 1 1 A_1 1 2 A^\prime _ 4.26 _ _ false + 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.91 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 4.26 _ _ false diff --git a/static/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat index 5c7f2881..b3ccea4d 100644 --- a/static/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A^{\prime\prime} _ 1.15 _ _ false - 1 1 A_1 1 2 A^\prime _ 2.75 _ _ false + 1 2 A^\prime 1 2 A^{\prime\prime} _ 1.15 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 2.75 _ _ false diff --git a/static/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat index 06c9caed..c46fc28b 100644 --- a/static/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A^{\prime\prime} _ 1.14 _ _ false - 1 1 A_1 1 2 A^\prime _ 2.77 _ _ false + 1 2 A^\prime 1 2 A^{\prime\prime} _ 1.14 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 2.77 _ _ false diff --git a/static/data/abs/h2ps_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/h2ps_TBE(FC)_aug-cc-pVTZ.dat index 54d0f723..98263bb3 100644 --- a/static/data/abs/h2ps_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/h2ps_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A^{\prime\prime} _ 1.16 _ _ false - 1 1 A_1 1 2 A^\prime _ 2.72 _ _ false + 1 2 A^\prime 1 2 A^{\prime\prime} _ 1.16 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 2.72 _ _ false diff --git a/static/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat index bd4e8503..fb01bdd3 100644 --- a/static/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A^{\prime\prime} _ 1.16 _ _ false - 1 1 A_1 1 2 A^\prime _ 2.75 _ _ false + 1 2 A^\prime 1 2 A^{\prime\prime} _ 1.16 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 2.75 _ _ false diff --git a/static/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat index fb822a8c..16bb1cb0 100644 --- a/static/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A^{\prime\prime} _ 1.18 _ _ false - 1 1 A_1 1 2 A^\prime _ 2.79 _ _ false + 1 2 A^\prime 1 2 A^{\prime\prime} _ 1.18 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 2.79 _ _ false diff --git a/static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat index a921d6df..72020593 100644 --- a/static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.84 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.84 _ _ false diff --git a/static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat index 0672a526..7ed327aa 100644 --- a/static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.83 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.83 _ _ false diff --git a/static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat index 72e42458..5a2d41a1 100644 --- a/static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.81 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.81 _ _ false diff --git a/static/data/abs/hccl_CC2_aug-cc-pVTZ.dat b/static/data/abs/hccl_CC2_aug-cc-pVTZ.dat index ce819b2b..33a7d441 100644 --- a/static/data/abs/hccl_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.91 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.91 _ _ false diff --git a/static/data/abs/hccl_CC3(FC)_6-31+G(d).dat b/static/data/abs/hccl_CC3(FC)_6-31+G(d).dat index db80620f..4f468fd4 100644 --- a/static/data/abs/hccl_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/hccl_CC3(FC)_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.05 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.05 _ _ false diff --git a/static/data/abs/hccl_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hccl_CC3(FC)_aug-cc-pV5Z.dat index 3733075c..f6f0e095 100644 --- a/static/data/abs/hccl_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hccl_CC3(FC)_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.96 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.96 _ _ false diff --git a/static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat index 3dc9f638..9e10e487 100644 --- a/static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.02 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.02 _ _ false diff --git a/static/data/abs/hccl_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hccl_CC3(FC)_aug-cc-pVQZ.dat index 57d7837d..71352786 100644 --- a/static/data/abs/hccl_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hccl_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.96 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.96 _ _ false diff --git a/static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat index f84b1ada..333a0bc6 100644 --- a/static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.97 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.97 _ _ false diff --git a/static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat index 511623ea..a3c27eb7 100644 --- a/static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.94 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.94 _ _ false diff --git a/static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat index 531a7248..10a299e9 100644 --- a/static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.95 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.95 _ _ false diff --git a/static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat index 03d2e7cd..d235f5ce 100644 --- a/static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.96 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.96 _ _ false diff --git a/static/data/abs/hccl_CC3_6-31+G(d).dat b/static/data/abs/hccl_CC3_6-31+G(d).dat index b163b80e..6edd22ef 100644 --- a/static/data/abs/hccl_CC3_6-31+G(d).dat +++ b/static/data/abs/hccl_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.05 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.05 _ _ false diff --git a/static/data/abs/hccl_CC3_aug-cc-pVDZ.dat b/static/data/abs/hccl_CC3_aug-cc-pVDZ.dat index 2409664a..b59a7889 100644 --- a/static/data/abs/hccl_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hccl_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.02 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.02 _ _ false diff --git a/static/data/abs/hccl_CC3_aug-cc-pVTZ.dat b/static/data/abs/hccl_CC3_aug-cc-pVTZ.dat index 8e81135a..e694f683 100644 --- a/static/data/abs/hccl_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.97 _ 0.003 false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.97 _ 0.003 false diff --git a/static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat index fafcae0b..fd65062d 100644 --- a/static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.95 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.95 _ _ false diff --git a/static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat index 1e04319b..3acca831 100644 --- a/static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.98 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.98 _ _ false diff --git a/static/data/abs/hccl_CCSDTQP_6-31+G(d).dat b/static/data/abs/hccl_CCSDTQP_6-31+G(d).dat index 60be1aad..846050e0 100644 --- a/static/data/abs/hccl_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hccl_CCSDTQP_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.05 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.05 _ _ false diff --git a/static/data/abs/hccl_CCSDTQ_6-31+G(d).dat b/static/data/abs/hccl_CCSDTQ_6-31+G(d).dat index 8d13b4b6..30bbc4f1 100644 --- a/static/data/abs/hccl_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hccl_CCSDTQ_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.05 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.05 _ _ false diff --git a/static/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat index e31797dc..3923632f 100644 --- a/static/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.02 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.02 _ _ false diff --git a/static/data/abs/hccl_CCSDT_6-31+G(d).dat b/static/data/abs/hccl_CCSDT_6-31+G(d).dat index 9e60791a..88b7b962 100644 --- a/static/data/abs/hccl_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hccl_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.04 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.04 _ _ false diff --git a/static/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat index 3b4db9eb..f19d3547 100644 --- a/static/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.02 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.02 _ _ false diff --git a/static/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat index b1da70cd..97a86b7a 100644 --- a/static/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.97 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.97 _ _ false diff --git a/static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat index 0d7f40cd..226a552c 100644 --- a/static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.99 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.99 _ _ false diff --git a/static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat index 0b006fdf..0a69d598 100644 --- a/static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.95 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.95 _ _ false diff --git a/static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat index 438f56a8..8f42e159 100644 --- a/static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.65 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.65 _ _ false diff --git a/static/data/abs/hccl_FCI_aug-cc-pVDZ.dat b/static/data/abs/hccl_FCI_aug-cc-pVDZ.dat index e322d7d8..d16eadc2 100644 --- a/static/data/abs/hccl_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hccl_FCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.04 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.04 _ _ false diff --git a/static/data/abs/hccl_FCI_aug-cc-pVTZ.dat b/static/data/abs/hccl_FCI_aug-cc-pVTZ.dat index d7982bdf..5044b13e 100644 --- a/static/data/abs/hccl_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_FCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.98 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.98 _ _ false diff --git a/static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat index fb2682a7..8b9a96e5 100644 --- a/static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.01 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.01 _ _ false diff --git a/static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 0c491888..853fa4d6 100644 --- a/static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.88 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.88 _ _ false diff --git a/static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index c78a8cb3..b27e791d 100644 --- a/static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.01 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.01 _ _ false diff --git a/static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat index dc6291ab..e25ddf3b 100644 --- a/static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.06 _ _ false diff --git a/static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat index 98cf9511..e523c0a6 100644 --- a/static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.80 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.80 _ _ false diff --git a/static/data/abs/hccl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hccl_TBE(FC)_aug-cc-pVTZ.dat index 1547d1b0..c9344ba4 100644 --- a/static/data/abs/hccl_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.98 94.5 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.98 94.5 _ false diff --git a/static/data/abs/hccl_TBE_CBS.dat b/static/data/abs/hccl_TBE_CBS.dat index ec4cdf9a..8eff7940 100644 --- a/static/data/abs/hccl_TBE_CBS.dat +++ b/static/data/abs/hccl_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.97 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.97 _ _ false diff --git a/static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat index 1cd2f150..712d63de 100644 --- a/static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.34 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.34 _ _ false diff --git a/static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat index 70fe3c3b..9bd15ac0 100644 --- a/static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.32 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.32 _ _ false diff --git a/static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat index 3d53a20c..d0f05ebf 100644 --- a/static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.30 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.30 _ _ false diff --git a/static/data/abs/hcf_CC2_aug-cc-pVTZ.dat b/static/data/abs/hcf_CC2_aug-cc-pVTZ.dat index afe2b120..63fb6e32 100644 --- a/static/data/abs/hcf_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.44 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.44 _ _ false diff --git a/static/data/abs/hcf_CC3(FC)_6-31+G(d).dat b/static/data/abs/hcf_CC3(FC)_6-31+G(d).dat index 8ae83a00..67898967 100644 --- a/static/data/abs/hcf_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/hcf_CC3(FC)_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.58 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.58 _ _ false diff --git a/static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat index dc2c18d5..26a19f95 100644 --- a/static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.49 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat index 1f46cb28..53619ef5 100644 --- a/static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.53 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.53 _ _ false diff --git a/static/data/abs/hcf_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hcf_CC3(FC)_aug-cc-pVQZ.dat index b5ed2a3f..3ee7326a 100644 --- a/static/data/abs/hcf_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcf_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.49 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hcf_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hcf_CC3(FC)_aug-cc-pVTZ.dat index 8914ef1c..a4c52e7b 100644 --- a/static/data/abs/hcf_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.49 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat index d887aef2..f63a9409 100644 --- a/static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.47 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat index 5a1b9ba9..56be0428 100644 --- a/static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.47 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hcf_CC3_6-31+G(d).dat b/static/data/abs/hcf_CC3_6-31+G(d).dat index ce76daa5..83ffbfc8 100644 --- a/static/data/abs/hcf_CC3_6-31+G(d).dat +++ b/static/data/abs/hcf_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.58 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.58 _ _ false diff --git a/static/data/abs/hcf_CC3_aug-cc-pVDZ.dat b/static/data/abs/hcf_CC3_aug-cc-pVDZ.dat index 6c599577..48caf4c8 100644 --- a/static/data/abs/hcf_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hcf_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.53 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.53 _ _ false diff --git a/static/data/abs/hcf_CC3_aug-cc-pVTZ.dat b/static/data/abs/hcf_CC3_aug-cc-pVTZ.dat index cbc0a100..ae6cbd7d 100644 --- a/static/data/abs/hcf_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.49 _ 0.006 false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 _ 0.006 false diff --git a/static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat index 5ff92719..ad7bae50 100644 --- a/static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.48 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.48 _ _ false diff --git a/static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat index 60656e19..aa2f2399 100644 --- a/static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.50 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.50 _ _ false diff --git a/static/data/abs/hcf_CCSDTQP_6-31+G(d).dat b/static/data/abs/hcf_CCSDTQP_6-31+G(d).dat index 53d94840..7b93356f 100644 --- a/static/data/abs/hcf_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hcf_CCSDTQP_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.58 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.58 _ _ false diff --git a/static/data/abs/hcf_CCSDTQ_6-31+G(d).dat b/static/data/abs/hcf_CCSDTQ_6-31+G(d).dat index ec4f1a28..cc4468cd 100644 --- a/static/data/abs/hcf_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hcf_CCSDTQ_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.58 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.58 _ _ false diff --git a/static/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat index d6eb6b09..d5b3d49c 100644 --- a/static/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.53 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.53 _ _ false diff --git a/static/data/abs/hcf_CCSDT_6-31+G(d).dat b/static/data/abs/hcf_CCSDT_6-31+G(d).dat index 9f4ea440..67ec00af 100644 --- a/static/data/abs/hcf_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hcf_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.57 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.57 _ _ false diff --git a/static/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat index 77381899..4b0243fc 100644 --- a/static/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.53 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.53 _ _ false diff --git a/static/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat index f61aa176..cfeaa226 100644 --- a/static/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.49 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat index 0c542df5..131e275a 100644 --- a/static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.51 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.51 _ _ false diff --git a/static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat index c3dc6955..5da69290 100644 --- a/static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.54 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.54 _ _ false diff --git a/static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat index 6639ab2b..0a14fb3e 100644 --- a/static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.19 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.19 _ _ false diff --git a/static/data/abs/hcf_FCI_aug-cc-pVDZ.dat b/static/data/abs/hcf_FCI_aug-cc-pVDZ.dat index 5504d821..b26ba588 100644 --- a/static/data/abs/hcf_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hcf_FCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.54 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.54 _ _ false diff --git a/static/data/abs/hcf_FCI_aug-cc-pVTZ.dat b/static/data/abs/hcf_FCI_aug-cc-pVTZ.dat index 0c0a2c90..3562d5ec 100644 --- a/static/data/abs/hcf_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_FCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.49 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 99ed69e4..37e769e2 100644 --- a/static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.53 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.53 _ _ false diff --git a/static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index cdb24437..34c55710 100644 --- a/static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.38 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.38 _ _ false diff --git a/static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 9c2c313a..a180d597 100644 --- a/static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.51 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.51 _ _ false diff --git a/static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 895f7b6e..8eb29566 100644 --- a/static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.58 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.58 _ _ false diff --git a/static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat index 560aaaa6..c9de5b61 100644 --- a/static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.32 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.32 _ _ false diff --git a/static/data/abs/hcf_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hcf_TBE(FC)_aug-cc-pVTZ.dat index 51dfe337..8f7a83c0 100644 --- a/static/data/abs/hcf_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.49 95.4 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 95.4 _ false diff --git a/static/data/abs/hcf_TBE_CBS.dat b/static/data/abs/hcf_TBE_CBS.dat index 1956764a..5448965a 100644 --- a/static/data/abs/hcf_TBE_CBS.dat +++ b/static/data/abs/hcf_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.49 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat index 75e13058..ac6a80b8 100644 --- a/static/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A^{\prime\prime} _ 2.11 _ _ false - 1 1 A_1 1 2 A^\prime _ 5.44 _ _ false + 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.11 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 5.44 _ _ false diff --git a/static/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat index 28694217..9be20c6b 100644 --- a/static/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A^{\prime\prime} _ 2.13 _ _ false - 1 1 A_1 1 2 A^\prime _ 5.53 _ _ false + 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.13 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 5.53 _ _ false diff --git a/static/data/abs/hco_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hco_TBE(FC)_aug-cc-pVTZ.dat index ba0191f9..26ef5283 100644 --- a/static/data/abs/hco_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hco_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A^{\prime\prime} _ 2.09 _ _ false - 1 1 A_1 1 2 A^\prime _ 5.45 _ _ false + 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.09 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 5.45 _ _ false diff --git a/static/data/abs/hco_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/hco_U-CC3_aug-cc-pVTZ.dat index 5de6f6c5..9acb072a 100644 --- a/static/data/abs/hco_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hco_U-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A^{\prime\prime} _ 2.10 _ _ false - 1 1 A_1 1 2 A^\prime _ 5.44 _ _ false + 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.10 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 5.44 _ _ false diff --git a/static/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat index d62d3cbd..5a8534bb 100644 --- a/static/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A^{\prime\prime} _ 2.14 _ _ false - 1 1 A_1 1 2 A^\prime _ 5.54 _ _ false + 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.14 _ _ false + 1 2 A^\prime 2 2 A^\prime _ 5.54 _ _ false diff --git a/static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat index 6471c8c4..32b7adac 100644 --- a/static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.02 _ _ false - 1 1 A_1 1 1 \Delta _ 5.33 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.69 _ _ false - 1 1 A_1 1 3 \Delta _ 4.39 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.02 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.33 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.69 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.39 _ _ false diff --git a/static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat index bb082664..941762b8 100644 --- a/static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 4.70 _ _ false - 1 1 A_1 1 1 \Delta _ 5.00 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.40 _ _ false - 1 1 A_1 1 3 \Delta _ 4.09 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.70 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.00 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.40 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.09 _ _ false diff --git a/static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat index 661f7877..e9b24aef 100644 --- a/static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 4.37 _ _ false - 1 1 A_1 1 1 \Delta _ 4.66 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.10 _ _ false - 1 1 A_1 1 3 \Delta _ 3.79 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.37 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 4.66 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.10 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 3.79 _ _ false diff --git a/static/data/abs/hcp_CC2_aug-cc-pVTZ.dat b/static/data/abs/hcp_CC2_aug-cc-pVTZ.dat index 6de39528..1f239b6a 100644 --- a/static/data/abs/hcp_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.07 _ _ false - 1 1 A_1 1 1 \Delta _ 5.41 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.73 _ _ false - 1 1 A_1 1 3 \Delta _ 4.43 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.07 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.41 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.73 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.43 _ _ false diff --git a/static/data/abs/hcp_CC3(FC)_6-31+G(d).dat b/static/data/abs/hcp_CC3(FC)_6-31+G(d).dat index 4f16cc27..5350b8f9 100644 --- a/static/data/abs/hcp_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/hcp_CC3(FC)_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.19 _ _ false - 1 1 A_1 1 1 \Delta _ 5.48 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.44 _ _ false - 1 1 A_1 1 3 \Delta _ 4.40 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.19 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.48 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.44 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.40 _ _ false diff --git a/static/data/abs/hcp_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hcp_CC3(FC)_aug-cc-pV5Z.dat index eaf96b98..7fbb2ac3 100644 --- a/static/data/abs/hcp_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hcp_CC3(FC)_aug-cc-pV5Z.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 4.82 _ _ false - 1 1 A_1 1 1 \Delta _ 5.10 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.47 _ _ false - 1 1 A_1 1 3 \Delta _ 4.20 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.82 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.10 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.47 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.20 _ _ false diff --git a/static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat index 595c2f30..d660e8d1 100644 --- a/static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.06 _ _ false - 1 1 A_1 1 1 \Delta _ 5.33 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.47 _ _ false - 1 1 A_1 1 3 \Delta _ 4.35 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.06 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.33 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.47 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.35 _ _ false diff --git a/static/data/abs/hcp_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hcp_CC3(FC)_aug-cc-pVQZ.dat index fb310d24..7f69965a 100644 --- a/static/data/abs/hcp_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcp_CC3(FC)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 4.83 _ _ false - 1 1 A_1 1 1 \Delta _ 5.12 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.46 _ _ false - 1 1 A_1 1 3 \Delta _ 4.21 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.83 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.12 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.46 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.21 _ _ false diff --git a/static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat index cd377a58..24d892e3 100644 --- a/static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 4.85 _ _ false - 1 1 A_1 1 1 \Delta _ 5.15 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.45 _ _ false - 1 1 A_1 1 3 \Delta _ 4.22 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.85 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.15 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.45 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.22 _ _ false diff --git a/static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat index 75891738..e172417d 100644 --- a/static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 4.81 _ _ false - 1 1 A_1 1 1 \Delta _ 5.09 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.44 _ _ false - 1 1 A_1 1 3 \Delta _ 4.20 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.81 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.09 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.44 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.20 _ _ false diff --git a/static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat index d26a04fd..e8abc652 100644 --- a/static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 4.82 _ _ false - 1 1 A_1 1 1 \Delta _ 5.11 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.46 _ _ false - 1 1 A_1 1 3 \Delta _ 4.20 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.82 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.11 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.46 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.20 _ _ false diff --git a/static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat index 759c4280..3d46caee 100644 --- a/static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 4.83 _ _ false - 1 1 A_1 1 1 \Delta _ 5.11 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.46 _ _ false - 1 1 A_1 1 3 \Delta _ 4.21 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.83 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.11 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.46 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.21 _ _ false diff --git a/static/data/abs/hcp_CC3_6-31+G(d).dat b/static/data/abs/hcp_CC3_6-31+G(d).dat index 3f24d5a7..7cc098d6 100644 --- a/static/data/abs/hcp_CC3_6-31+G(d).dat +++ b/static/data/abs/hcp_CC3_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.19 _ _ false - 1 1 A_1 1 1 \Delta _ 5.48 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.44 _ _ false - 1 1 A_1 1 3 \Delta _ 4.40 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.19 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.48 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.44 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.40 _ _ false diff --git a/static/data/abs/hcp_CC3_aug-cc-pVDZ.dat b/static/data/abs/hcp_CC3_aug-cc-pVDZ.dat index 2be22d50..14455d04 100644 --- a/static/data/abs/hcp_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hcp_CC3_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.06 _ _ false - 1 1 A_1 1 1 \Delta _ 5.33 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.47 _ _ false - 1 1 A_1 1 3 \Delta _ 4.35 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.06 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.33 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.47 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.35 _ _ false diff --git a/static/data/abs/hcp_CC3_aug-cc-pVTZ.dat b/static/data/abs/hcp_CC3_aug-cc-pVTZ.dat index 2198c232..79532bce 100644 --- a/static/data/abs/hcp_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 4.85 _ _ false - 1 1 A_1 1 1 \Delta _ 5.15 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.45 _ _ false - 1 1 A_1 1 3 \Delta _ 4.22 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.85 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.15 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.45 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.22 _ _ false diff --git a/static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat index 5fa3b974..ec238131 100644 --- a/static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 4.85 _ _ false - 1 1 A_1 1 1 \Delta _ 5.16 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.85 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.16 _ _ false diff --git a/static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat index 84eeca77..258d4c08 100644 --- a/static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 4.84 _ _ false - 1 1 A_1 1 1 \Delta _ 5.14 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.84 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.14 _ _ false diff --git a/static/data/abs/hcp_CCSDTQP_6-31+G(d).dat b/static/data/abs/hcp_CCSDTQP_6-31+G(d).dat index fd1bf92f..d1500667 100644 --- a/static/data/abs/hcp_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hcp_CCSDTQP_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.18 _ _ false - 1 1 A_1 1 1 \Delta _ 5.48 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.46 _ _ false - 1 1 A_1 1 3 \Delta _ 4.39 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.18 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.48 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.46 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.39 _ _ false diff --git a/static/data/abs/hcp_CCSDTQ_6-31+G(d).dat b/static/data/abs/hcp_CCSDTQ_6-31+G(d).dat index 649cbddd..7eac67b6 100644 --- a/static/data/abs/hcp_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hcp_CCSDTQ_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.18 _ _ false - 1 1 A_1 1 1 \Delta _ 5.48 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.46 _ _ false - 1 1 A_1 1 3 \Delta _ 4.39 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.18 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.48 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.46 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.39 _ _ false diff --git a/static/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat index 59b23650..c73f4bd4 100644 --- a/static/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.04 _ _ false - 1 1 A_1 1 1 \Delta _ 5.32 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.49 _ _ false - 1 1 A_1 1 3 \Delta _ 4.34 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.04 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.32 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.49 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.34 _ _ false diff --git a/static/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat index ad45759a..b71db2da 100644 --- a/static/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 4.84 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.46 _ _ false - 1 1 A_1 1 3 \Delta _ 4.21 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.84 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.46 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.21 _ _ false diff --git a/static/data/abs/hcp_CCSDT_6-31+G(d).dat b/static/data/abs/hcp_CCSDT_6-31+G(d).dat index 692b2817..13a50d25 100644 --- a/static/data/abs/hcp_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hcp_CCSDT_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.19 _ _ false - 1 1 A_1 1 1 \Delta _ 5.48 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.45 _ _ false - 1 1 A_1 1 3 \Delta _ 4.39 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.19 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.48 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.45 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.39 _ _ false diff --git a/static/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat index 679a2126..c04898ef 100644 --- a/static/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.05 _ _ false - 1 1 A_1 1 1 \Delta _ 5.33 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.47 _ _ false - 1 1 A_1 1 3 \Delta _ 4.34 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.05 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.33 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.47 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.34 _ _ false diff --git a/static/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat index 19a9df9f..96aa5aea 100644 --- a/static/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 4.85 _ _ false - 1 1 A_1 1 1 \Delta _ 5.15 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.45 _ _ false - 1 1 A_1 1 3 \Delta _ 4.21 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.85 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.15 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.45 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.21 _ _ false diff --git a/static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat index 9a069970..de1e6793 100644 --- a/static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 4.87 _ _ false - 1 1 A_1 1 1 \Delta _ 5.16 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.36 _ _ false - 1 1 A_1 1 3 \Delta _ 4.17 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.87 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.16 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.36 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.17 _ _ false diff --git a/static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat index e31a9654..e287481a 100644 --- a/static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.07 _ _ false - 1 1 A_1 1 1 \Delta _ 5.40 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.74 _ _ false - 1 1 A_1 1 3 \Delta _ 4.44 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.07 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.40 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.74 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.44 _ _ false diff --git a/static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat index 759141c2..6a346ec0 100644 --- a/static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 4.83 _ _ false - 1 1 A_1 1 1 \Delta _ 5.12 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.55 _ _ false - 1 1 A_1 1 3 \Delta _ 4.23 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.83 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.12 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.55 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.23 _ _ false diff --git a/static/data/abs/hcp_FCI_aug-cc-pVDZ.dat b/static/data/abs/hcp_FCI_aug-cc-pVDZ.dat index 69e7d792..5013a5be 100644 --- a/static/data/abs/hcp_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hcp_FCI_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.04 _ _ false - 1 1 A_1 1 1 \Delta _ 5.32 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.49 _ _ false - 1 1 A_1 1 3 \Delta _ 4.34 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.04 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.32 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.49 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.34 _ _ false diff --git a/static/data/abs/hcp_FCI_aug-cc-pVTZ.dat b/static/data/abs/hcp_FCI_aug-cc-pVTZ.dat index 2aeca952..0bb39ea2 100644 --- a/static/data/abs/hcp_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_FCI_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 4.84 _ _ false - 1 1 A_1 1 1 \Delta _ 5.15 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.47 _ _ false - 1 1 A_1 1 3 \Delta _ 4.22 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.84 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.15 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.47 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.22 _ _ false diff --git a/static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 1f34c27a..fbdc5b97 100644 --- a/static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.07 _ _ false - 1 1 A_1 1 1 \Delta _ 5.33 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.50 _ _ false - 1 1 A_1 1 3 \Delta _ 4.49 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.07 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.33 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.50 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.49 _ _ false diff --git a/static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 615821a7..f6b86799 100644 --- a/static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 4.91 _ _ false - 1 1 A_1 1 1 \Delta _ 5.12 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.30 _ _ false - 1 1 A_1 1 3 \Delta _ 4.39 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.91 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.12 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.30 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.39 _ _ false diff --git a/static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index bd812800..c1d791ef 100644 --- a/static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.02 _ _ false - 1 1 A_1 1 1 \Delta _ 5.23 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.37 _ _ false - 1 1 A_1 1 3 \Delta _ 4.47 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.02 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.23 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.37 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.47 _ _ false diff --git a/static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 31ada92e..b5874ffe 100644 --- a/static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.07 _ _ false - 1 1 A_1 1 1 \Delta _ 5.29 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.38 _ _ false - 1 1 A_1 1 3 \Delta _ 4.52 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.07 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.29 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.38 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.52 _ _ false diff --git a/static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat index 91193d89..96e8cb13 100644 --- a/static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 4.90 _ _ false - 1 1 A_1 1 1 \Delta _ 5.22 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.41 _ _ false - 1 1 A_1 1 3 \Delta _ 4.20 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.90 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.22 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.41 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.20 _ _ false diff --git a/static/data/abs/hcp_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hcp_TBE(FC)_aug-cc-pVTZ.dat index ca600516..8db4b1b9 100644 --- a/static/data/abs/hcp_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_TBE(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 4.84 94.9 _ false - 1 1 A_1 1 1 \Delta _ 5.15 94.0 _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.47 98.9 _ false - 1 1 A_1 1 3 \Delta _ 4.22 98.8 _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.84 94.9 _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.15 94.0 _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.47 98.9 _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.22 98.8 _ false diff --git a/static/data/abs/hcp_TBE_CBS.dat b/static/data/abs/hcp_TBE_CBS.dat index 4e298fad..87811a34 100644 --- a/static/data/abs/hcp_TBE_CBS.dat +++ b/static/data/abs/hcp_TBE_CBS.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 4.81 _ _ false - 1 1 A_1 1 1 \Delta _ 5.10 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 3.49 _ _ false - 1 1 A_1 1 3 \Delta _ 4.20 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.81 _ _ false + 1 1 \Sigma^+ 1 1 \Delta _ 5.10 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.49 _ _ false + 1 1 \Sigma^+ 1 3 \Delta _ 4.20 _ _ false diff --git a/static/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat index df679669..570833d8 100644 --- a/static/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A^{\prime\prime} _ 0.93 _ _ false + 1 2 A^\prime 1 2 A^{\prime\prime} _ 0.93 _ _ false diff --git a/static/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat index 89e37bc8..81b56a3e 100644 --- a/static/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A^{\prime\prime} _ 0.93 _ _ false + 1 2 A^\prime 1 2 A^{\prime\prime} _ 0.93 _ _ false diff --git a/static/data/abs/hoc_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hoc_TBE(FC)_aug-cc-pVTZ.dat index 0ed236a1..36b5f206 100644 --- a/static/data/abs/hoc_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hoc_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A^{\prime\prime} _ 0.92 _ _ false + 1 2 A^\prime 1 2 A^{\prime\prime} _ 0.92 _ _ false diff --git a/static/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat index 0678fe97..6e2530e6 100644 --- a/static/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A^{\prime\prime} _ 0.93 _ _ false + 1 2 A^\prime 1 2 A^{\prime\prime} _ 0.93 _ _ false diff --git a/static/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat index cd52f11d..35ca2278 100644 --- a/static/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A^{\prime\prime} _ 0.95 _ _ false + 1 2 A^\prime 1 2 A^{\prime\prime} _ 0.95 _ _ false diff --git a/static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat index 0eb3a068..332be2a3 100644 --- a/static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.35 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.35 _ _ false diff --git a/static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat index 3dba0732..be5cac09 100644 --- a/static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.35 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.35 _ _ false diff --git a/static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat index de578ba3..29d40da4 100644 --- a/static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.35 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.35 _ _ false diff --git a/static/data/abs/hpo_CC2_aug-cc-pVTZ.dat b/static/data/abs/hpo_CC2_aug-cc-pVTZ.dat index 3917eaea..991c2c31 100644 --- a/static/data/abs/hpo_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.50 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.50 _ _ false diff --git a/static/data/abs/hpo_CC3(FC)_6-31+G(d).dat b/static/data/abs/hpo_CC3(FC)_6-31+G(d).dat index d4deeed7..f3a1df11 100644 --- a/static/data/abs/hpo_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/hpo_CC3(FC)_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.49 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hpo_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hpo_CC3(FC)_aug-cc-pV5Z.dat index 7391d4f4..e688ca04 100644 --- a/static/data/abs/hpo_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hpo_CC3(FC)_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.48 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.48 _ _ false diff --git a/static/data/abs/hpo_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hpo_CC3(FC)_aug-cc-pVDZ.dat index a3da0fa9..b98b899c 100644 --- a/static/data/abs/hpo_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hpo_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.47 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat index fb1243da..254d64f0 100644 --- a/static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.47 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat index 7939aed6..efa0529e 100644 --- a/static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.46 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.46 _ _ false diff --git a/static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat index 977d3967..5548919b 100644 --- a/static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.47 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat index e14eabde..ad569d8a 100644 --- a/static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.47 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat index 056e3b89..3c74bb7b 100644 --- a/static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.47 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hpo_CC3_6-31+G(d).dat b/static/data/abs/hpo_CC3_6-31+G(d).dat index d7821fbe..2c446b4a 100644 --- a/static/data/abs/hpo_CC3_6-31+G(d).dat +++ b/static/data/abs/hpo_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.49 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hpo_CC3_aug-cc-pVDZ.dat b/static/data/abs/hpo_CC3_aug-cc-pVDZ.dat index ef8e456d..ab270133 100644 --- a/static/data/abs/hpo_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hpo_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.47 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hpo_CC3_aug-cc-pVTZ.dat b/static/data/abs/hpo_CC3_aug-cc-pVTZ.dat index 0cb9dc49..df7f2d49 100644 --- a/static/data/abs/hpo_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.46 _ 0.003 false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.46 _ 0.003 false diff --git a/static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat index 7116b1bc..177bab6a 100644 --- a/static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.48 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.48 _ _ false diff --git a/static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat index ca83ce2f..cbfbee56 100644 --- a/static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.48 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.48 _ _ false diff --git a/static/data/abs/hpo_CCSDTQP_6-31+G(d).dat b/static/data/abs/hpo_CCSDTQP_6-31+G(d).dat index e313414d..dde50c5d 100644 --- a/static/data/abs/hpo_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hpo_CCSDTQP_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.48 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.48 _ _ false diff --git a/static/data/abs/hpo_CCSDTQ_6-31+G(d).dat b/static/data/abs/hpo_CCSDTQ_6-31+G(d).dat index 09002b98..6d413f36 100644 --- a/static/data/abs/hpo_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hpo_CCSDTQ_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.48 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.48 _ _ false diff --git a/static/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat index 433aa19f..16d6c9ac 100644 --- a/static/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.46 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.46 _ _ false diff --git a/static/data/abs/hpo_CCSDT_6-31+G(d).dat b/static/data/abs/hpo_CCSDT_6-31+G(d).dat index ffa9038b..7641ec09 100644 --- a/static/data/abs/hpo_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hpo_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.47 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat index 175f61a3..63637c62 100644 --- a/static/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.45 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.45 _ _ false diff --git a/static/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat index 2cd44ba9..23a72584 100644 --- a/static/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.46 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.46 _ _ false diff --git a/static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat index 39d6c61f..6187f985 100644 --- a/static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.54 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.54 _ _ false diff --git a/static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat index 707bff97..d08f290c 100644 --- a/static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.54 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.54 _ _ false diff --git a/static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat index e43717bb..5962458a 100644 --- a/static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.44 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.44 _ _ false diff --git a/static/data/abs/hpo_FCI_aug-cc-pVDZ.dat b/static/data/abs/hpo_FCI_aug-cc-pVDZ.dat index 4e867ca5..a11128db 100644 --- a/static/data/abs/hpo_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hpo_FCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.46 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.46 _ _ false diff --git a/static/data/abs/hpo_FCI_aug-cc-pVTZ.dat b/static/data/abs/hpo_FCI_aug-cc-pVTZ.dat index e7b06751..af0730e4 100644 --- a/static/data/abs/hpo_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_FCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.47 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat index f361ebd3..e011a21a 100644 --- a/static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.62 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.62 _ _ false diff --git a/static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index b03001e2..febd7ff4 100644 --- a/static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.39 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.39 _ _ false diff --git a/static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 751167b4..08cb9f89 100644 --- a/static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.57 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.57 _ _ false diff --git a/static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 3761b520..5906c0bc 100644 --- a/static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.68 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.68 _ _ false diff --git a/static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat index c8eaa445..507d7774 100644 --- a/static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.45 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.45 _ _ false diff --git a/static/data/abs/hpo_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hpo_TBE(FC)_aug-cc-pVTZ.dat index 767a8576..6382a66e 100644 --- a/static/data/abs/hpo_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.47 90.9 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 90.9 _ false diff --git a/static/data/abs/hpo_TBE_CBS.dat b/static/data/abs/hpo_TBE_CBS.dat index e09ffc14..0c0bae12 100644 --- a/static/data/abs/hpo_TBE_CBS.dat +++ b/static/data/abs/hpo_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.49 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat index d1115fb2..4e042e13 100644 --- a/static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.62 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.62 _ _ false diff --git a/static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat index f7a41bd0..ed217ef5 100644 --- a/static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.51 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.51 _ _ false diff --git a/static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat index e92fd232..244b0128 100644 --- a/static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.39 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.39 _ _ false diff --git a/static/data/abs/hps_CC2_aug-cc-pVTZ.dat b/static/data/abs/hps_CC2_aug-cc-pVTZ.dat index 50f8d1a7..25626259 100644 --- a/static/data/abs/hps_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.68 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.68 _ _ false diff --git a/static/data/abs/hps_CC3(FC)_6-31+G(d).dat b/static/data/abs/hps_CC3(FC)_6-31+G(d).dat index 48a9dc26..026dda53 100644 --- a/static/data/abs/hps_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/hps_CC3(FC)_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.57 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.57 _ _ false diff --git a/static/data/abs/hps_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hps_CC3(FC)_aug-cc-pV5Z.dat index b456f440..6c5b2cb8 100644 --- a/static/data/abs/hps_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hps_CC3(FC)_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.61 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.61 _ _ false diff --git a/static/data/abs/hps_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hps_CC3(FC)_aug-cc-pVDZ.dat index 8b1494c2..e6655cbb 100644 --- a/static/data/abs/hps_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hps_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.60 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.60 _ _ false diff --git a/static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat index 4868f4b9..6c3022f4 100644 --- a/static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.60 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.60 _ _ false diff --git a/static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat index 18a374d5..26060d35 100644 --- a/static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.59 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 _ _ false diff --git a/static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat index 1d2e59bb..08b8d349 100644 --- a/static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.59 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 _ _ false diff --git a/static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat index 4ab111e5..905f5354 100644 --- a/static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.59 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 _ _ false diff --git a/static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat index da36c2ae..b3d330e2 100644 --- a/static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.59 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 _ _ false diff --git a/static/data/abs/hps_CC3_6-31+G(d).dat b/static/data/abs/hps_CC3_6-31+G(d).dat index 6bab8179..afdaa0e3 100644 --- a/static/data/abs/hps_CC3_6-31+G(d).dat +++ b/static/data/abs/hps_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.57 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.57 _ _ false diff --git a/static/data/abs/hps_CC3_aug-cc-pVDZ.dat b/static/data/abs/hps_CC3_aug-cc-pVDZ.dat index 5c701e91..12dae1c1 100644 --- a/static/data/abs/hps_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hps_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.60 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.60 _ _ false diff --git a/static/data/abs/hps_CC3_aug-cc-pVTZ.dat b/static/data/abs/hps_CC3_aug-cc-pVTZ.dat index 92502af3..76560310 100644 --- a/static/data/abs/hps_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.59 _ 0.001 false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 _ 0.001 false diff --git a/static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat index dba2ec9b..1388901a 100644 --- a/static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.59 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 _ _ false diff --git a/static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat index 755cc703..d4c18a42 100644 --- a/static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.60 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.60 _ _ false diff --git a/static/data/abs/hps_CCSDTQP_6-31+G(d).dat b/static/data/abs/hps_CCSDTQP_6-31+G(d).dat index 69d902ce..0c7efa57 100644 --- a/static/data/abs/hps_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hps_CCSDTQP_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.56 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.56 _ _ false diff --git a/static/data/abs/hps_CCSDTQ_6-31+G(d).dat b/static/data/abs/hps_CCSDTQ_6-31+G(d).dat index 2cd8c14b..759e2690 100644 --- a/static/data/abs/hps_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hps_CCSDTQ_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.56 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.56 _ _ false diff --git a/static/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat index 2ffebfd7..9c2592b0 100644 --- a/static/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.59 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 _ _ false diff --git a/static/data/abs/hps_CCSDT_6-31+G(d).dat b/static/data/abs/hps_CCSDT_6-31+G(d).dat index 1f3beb80..99a51b01 100644 --- a/static/data/abs/hps_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hps_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.55 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.55 _ _ false diff --git a/static/data/abs/hps_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hps_CCSDT_aug-cc-pVDZ.dat index 274d9977..1c28d664 100644 --- a/static/data/abs/hps_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hps_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.59 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 _ _ false diff --git a/static/data/abs/hps_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSDT_aug-cc-pVTZ.dat index 3544b238..ff0153fd 100644 --- a/static/data/abs/hps_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.58 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.58 _ _ false diff --git a/static/data/abs/hps_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSD_aug-cc-pVTZ.dat index fdbe08ab..d386b5cb 100644 --- a/static/data/abs/hps_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.67 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.67 _ _ false diff --git a/static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat index 26a395dd..f2bc1544 100644 --- a/static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.68 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.68 _ _ false diff --git a/static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat index 92ec3b39..edec2c2b 100644 --- a/static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.39 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.39 _ _ false diff --git a/static/data/abs/hps_FCI_aug-cc-pVDZ.dat b/static/data/abs/hps_FCI_aug-cc-pVDZ.dat index fa8d5be3..d6f5f375 100644 --- a/static/data/abs/hps_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hps_FCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.60 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.60 _ _ false diff --git a/static/data/abs/hps_FCI_aug-cc-pVTZ.dat b/static/data/abs/hps_FCI_aug-cc-pVTZ.dat index a6a4e795..75dacb64 100644 --- a/static/data/abs/hps_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_FCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.59 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 _ _ false diff --git a/static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat index a4671d58..51d07dda 100644 --- a/static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.75 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.75 _ _ false diff --git a/static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index f3472455..9fac6413 100644 --- a/static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.60 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.60 _ _ false diff --git a/static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 5eccc985..bb1d5ce6 100644 --- a/static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.74 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.74 _ _ false diff --git a/static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat index b0eeb5e6..94c1348d 100644 --- a/static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.79 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.79 _ _ false diff --git a/static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat index a969cd30..92fafe70 100644 --- a/static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.55 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.55 _ _ false diff --git a/static/data/abs/hps_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hps_TBE(FC)_aug-cc-pVTZ.dat index bc97f313..2dff002c 100644 --- a/static/data/abs/hps_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.59 90.3 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 90.3 _ false diff --git a/static/data/abs/hps_TBE_CBS.dat b/static/data/abs/hps_TBE_CBS.dat index 52492c31..cc2a50a3 100644 --- a/static/data/abs/hps_TBE_CBS.dat +++ b/static/data/abs/hps_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 1.61 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.61 _ _ false diff --git a/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat index 9295d1f1..abead56a 100644 --- a/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.11 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.11 _ _ false diff --git a/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat index 45e4fe96..77de4b6c 100644 --- a/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.00 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.00 _ _ false diff --git a/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat index 3e6ea9e5..bfcb0ed4 100644 --- a/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.88 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.88 _ _ false diff --git a/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat b/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat index 5f63e5c1..65bf1807 100644 --- a/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.14 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.14 _ _ false diff --git a/static/data/abs/hsif_CC3(FC)_6-31+G(d).dat b/static/data/abs/hsif_CC3(FC)_6-31+G(d).dat index eae287ca..5337793a 100644 --- a/static/data/abs/hsif_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/hsif_CC3(FC)_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.09 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.09 _ _ false diff --git a/static/data/abs/hsif_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hsif_CC3(FC)_aug-cc-pV5Z.dat index 436648c3..40d92cd1 100644 --- a/static/data/abs/hsif_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hsif_CC3(FC)_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.07 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.07 _ _ false diff --git a/static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat index ca4b1e77..c5e1cbdf 100644 --- a/static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.08 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.08 _ _ false diff --git a/static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat index a01f79bc..2493fafa 100644 --- a/static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.07 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.07 _ _ false diff --git a/static/data/abs/hsif_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hsif_CC3(FC)_aug-cc-pVTZ.dat index def23eba..e74f26f5 100644 --- a/static/data/abs/hsif_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.07 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.07 _ _ false diff --git a/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat index d70aa9b9..1963350c 100644 --- a/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.06 _ _ false diff --git a/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat index edcecd9d..c26e012f 100644 --- a/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.06 _ _ false diff --git a/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat index 7000cab1..f4c9fcd4 100644 --- a/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.06 _ _ false diff --git a/static/data/abs/hsif_CC3_6-31+G(d).dat b/static/data/abs/hsif_CC3_6-31+G(d).dat index d1b4d1b4..05a499ca 100644 --- a/static/data/abs/hsif_CC3_6-31+G(d).dat +++ b/static/data/abs/hsif_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.09 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.09 _ _ false diff --git a/static/data/abs/hsif_CC3_aug-cc-pVDZ.dat b/static/data/abs/hsif_CC3_aug-cc-pVDZ.dat index 1b2d1233..86ef3364 100644 --- a/static/data/abs/hsif_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hsif_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.08 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.08 _ _ false diff --git a/static/data/abs/hsif_CC3_aug-cc-pVTZ.dat b/static/data/abs/hsif_CC3_aug-cc-pVTZ.dat index fa10e0e1..ee80cff9 100644 --- a/static/data/abs/hsif_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.07 _ 0.024 false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.07 _ 0.024 false diff --git a/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat index 541e7d78..92926920 100644 --- a/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.07 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.07 _ _ false diff --git a/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat index 773dc585..a01ae38a 100644 --- a/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.08 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.08 _ _ false diff --git a/static/data/abs/hsif_CCSDTQP_6-31+G(d).dat b/static/data/abs/hsif_CCSDTQP_6-31+G(d).dat index 68f9944f..8163b6b8 100644 --- a/static/data/abs/hsif_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hsif_CCSDTQP_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.08 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.08 _ _ false diff --git a/static/data/abs/hsif_CCSDTQ_6-31+G(d).dat b/static/data/abs/hsif_CCSDTQ_6-31+G(d).dat index ab5b62e0..311a18b3 100644 --- a/static/data/abs/hsif_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hsif_CCSDTQ_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.08 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.08 _ _ false diff --git a/static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat index 3748554e..77ea2dd7 100644 --- a/static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.07 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.07 _ _ false diff --git a/static/data/abs/hsif_CCSDT_6-31+G(d).dat b/static/data/abs/hsif_CCSDT_6-31+G(d).dat index 3bc7cdea..b425d6c4 100644 --- a/static/data/abs/hsif_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hsif_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.08 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.08 _ _ false diff --git a/static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat index 183c0604..ab6fc8f8 100644 --- a/static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.07 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.07 _ _ false diff --git a/static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat index e23038cc..4314a56d 100644 --- a/static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.06 _ _ false diff --git a/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat index 22f35296..9b7df9b1 100644 --- a/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.12 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.12 _ _ false diff --git a/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat index b98fbed1..fbef04e0 100644 --- a/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.16 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.16 _ _ false diff --git a/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat index 7be8e2cb..b6541b73 100644 --- a/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 2.78 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.78 _ _ false diff --git a/static/data/abs/hsif_FCI_aug-cc-pVDZ.dat b/static/data/abs/hsif_FCI_aug-cc-pVDZ.dat index 103913ed..5582ca42 100644 --- a/static/data/abs/hsif_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hsif_FCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.06 _ _ false diff --git a/static/data/abs/hsif_FCI_aug-cc-pVTZ.dat b/static/data/abs/hsif_FCI_aug-cc-pVTZ.dat index 93d71742..56a1b58a 100644 --- a/static/data/abs/hsif_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_FCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.05 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.05 _ _ false diff --git a/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 2c6d9240..4d15abf7 100644 --- a/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.21 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.21 _ _ false diff --git a/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index cdbacbd6..aecd743c 100644 --- a/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.12 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.12 _ _ false diff --git a/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 86c00ddc..c64c332e 100644 --- a/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.22 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.22 _ _ false diff --git a/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat index fdc268bb..5b353600 100644 --- a/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.24 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.24 _ _ false diff --git a/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat index 6aac2925..373921b3 100644 --- a/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.02 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.02 _ _ false diff --git a/static/data/abs/hsif_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hsif_TBE(FC)_aug-cc-pVTZ.dat index 2f6ea6eb..7f98d0bf 100644 --- a/static/data/abs/hsif_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.05 93.1 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.05 93.1 _ false diff --git a/static/data/abs/hsif_TBE_CBS.dat b/static/data/abs/hsif_TBE_CBS.dat index 341f0dfc..c0f636c4 100644 --- a/static/data/abs/hsif_TBE_CBS.dat +++ b/static/data/abs/hsif_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.05 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.05 _ _ false diff --git a/static/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat index 94526e92..9b4cdc78 100644 --- a/static/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Sigma^+ _ 2.86 _ _ false - 1 1 A_1 1 2 \Pi _ 4.81 _ _ false + 1 2 \Pi 1 2 \Sigma^+ _ 2.86 _ _ false + 1 2 \Pi 2 2 \Pi _ 4.81 _ _ false diff --git a/static/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat index 0fb854e9..5a3eb66b 100644 --- a/static/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Sigma^+ _ 2.94 _ _ false - 1 1 A_1 1 2 \Pi _ 5.02 _ _ false + 1 2 \Pi 1 2 \Sigma^+ _ 2.94 _ _ false + 1 2 \Pi 2 2 \Pi _ 5.02 _ _ false diff --git a/static/data/abs/nco_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nco_TBE(FC)_aug-cc-pVTZ.dat index 84b835df..aa3c2578 100644 --- a/static/data/abs/nco_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nco_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Sigma^+ _ 2.89 _ _ false - 1 1 A_1 1 2 \Pi _ 4.73 _ _ false + 1 2 \Pi 1 2 \Sigma^+ _ 2.89 _ _ false + 1 2 \Pi 2 2 \Pi _ 4.73 _ _ false diff --git a/static/data/abs/nco_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/nco_U-CC3_aug-cc-pVTZ.dat index 59b4da57..f00d4870 100644 --- a/static/data/abs/nco_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nco_U-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Sigma^+ _ 2.94 _ _ false - 1 1 A_1 1 2 \Pi _ 4.80 _ _ false + 1 2 \Pi 1 2 \Sigma^+ _ 2.94 _ _ false + 1 2 \Pi 2 2 \Pi _ 4.80 _ _ false diff --git a/static/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat index bdcb1aef..2c9f4f75 100644 --- a/static/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Sigma^+ _ 3.04 _ _ false - 1 1 A_1 1 2 \Pi _ 5.01 _ _ false + 1 2 \Pi 1 2 \Sigma^+ _ 3.04 _ _ false + 1 2 \Pi 2 2 \Pi _ 5.01 _ _ false diff --git a/static/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat index 359b1e59..04b2d0bf 100644 --- a/static/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A_1 _ 2.12 _ _ false + 1 2 B_1 1 2 A_1 _ 2.12 _ _ false diff --git a/static/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat index 508b8485..86ec6644 100644 --- a/static/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A_1 _ 2.12 _ _ false + 1 2 B_1 1 2 A_1 _ 2.12 _ _ false diff --git a/static/data/abs/nh2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nh2_TBE(FC)_aug-cc-pVTZ.dat index f68f86a6..45e30512 100644 --- a/static/data/abs/nh2_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nh2_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A_1 _ 2.12 _ _ false + 1 2 B_1 1 2 A_1 _ 2.12 _ _ false diff --git a/static/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat index 54a8738c..0a67d446 100644 --- a/static/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A_1 _ 2.13 _ _ false + 1 2 B_1 1 2 A_1 _ 2.13 _ _ false diff --git a/static/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat index 2f11176a..7d567de6 100644 --- a/static/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A_1 _ 2.13 _ _ false + 1 2 B_1 1 2 A_1 _ 2.13 _ _ false diff --git a/static/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat index f84a34a3..b491f2e3 100644 --- a/static/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_2 _ 2.05 _ _ false - 1 1 A_1 1 2 A_2 _ 2.46 _ _ false - 1 1 A_1 1 2 A_1 _ 2.55 _ _ false - 1 1 A_1 1 2 B_1 _ 5.36 _ _ false + 1 2 B_1 1 2 B_2 _ 2.05 _ _ false + 1 2 B_1 1 2 A_2 _ 2.46 _ _ false + 1 2 B_1 1 2 A_1 _ 2.55 _ _ false + 1 2 B_1 2 2 B_1 _ 5.36 _ _ false diff --git a/static/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat index 8113f388..e19bf038 100644 --- a/static/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_2 _ 2.46 _ _ false - 1 1 A_1 1 2 A_2 _ 2.71 _ _ false - 1 1 A_1 1 2 A_1 _ 2.93 _ _ false - 1 1 A_1 1 2 B_1 _ 5.56 _ _ false + 1 2 B_1 1 2 B_2 _ 2.46 _ _ false + 1 2 B_1 1 2 A_2 _ 2.71 _ _ false + 1 2 B_1 1 2 A_1 _ 2.93 _ _ false + 1 2 B_1 2 2 B_1 _ 5.56 _ _ false diff --git a/static/data/abs/nitromethyl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_TBE(FC)_aug-cc-pVTZ.dat index 35e25000..bdb17061 100644 --- a/static/data/abs/nitromethyl_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitromethyl_TBE(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_2 _ 2.05 _ _ false - 1 1 A_1 1 2 A_2 _ 2.38 _ _ false - 1 1 A_1 1 2 A_1 _ 2.56 _ _ false - 1 1 A_1 1 2 B_1 _ 5.35 _ _ false + 1 2 B_1 1 2 B_2 _ 2.05 _ _ false + 1 2 B_1 1 2 A_2 _ 2.38 _ _ false + 1 2 B_1 1 2 A_1 _ 2.56 _ _ false + 1 2 B_1 2 2 B_1 _ 5.35 _ _ false diff --git a/static/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat index ad4fea7b..d407fe3d 100644 --- a/static/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_2 _ 2.06 _ _ false - 1 1 A_1 1 2 A_2 _ 2.47 _ _ false - 1 1 A_1 1 2 A_1 _ 2.56 _ _ false - 1 1 A_1 1 2 B_1 _ 5.38 _ _ false + 1 2 B_1 1 2 B_2 _ 2.06 _ _ false + 1 2 B_1 1 2 A_2 _ 2.47 _ _ false + 1 2 B_1 1 2 A_1 _ 2.56 _ _ false + 1 2 B_1 2 2 B_1 _ 5.38 _ _ false diff --git a/static/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat index b969b5ff..8dc05ad3 100644 --- a/static/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 B_2 _ 2.47 _ _ false - 1 1 A_1 1 2 A_2 _ 2.71 _ _ false - 1 1 A_1 1 2 A_1 _ 2.94 _ _ false - 1 1 A_1 1 2 B_1 _ 5.59 _ _ false + 1 2 B_1 1 2 B_2 _ 2.47 _ _ false + 1 2 B_1 1 2 A_2 _ 2.71 _ _ false + 1 2 B_1 1 2 A_1 _ 2.94 _ _ false + 1 2 B_1 2 2 B_1 _ 5.59 _ _ false diff --git a/static/data/abs/no_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/no_RO-CC3_aug-cc-pVTZ.dat index e8e0429a..487ee94d 100644 --- a/static/data/abs/no_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/no_RO-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Sigma^+ _ 6.12 _ _ false - 1 1 A_1 2 2 \Sigma^+ _ 7.28 _ _ false + 1 2 \Pi 1 2 \Sigma^+ _ 6.12 _ _ false + 1 2 \Pi 2 2 \Sigma^+ _ 7.28 _ _ false diff --git a/static/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat index d1c239ef..00143f6e 100644 --- a/static/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Sigma^+ _ 6.21 _ _ false - 1 1 A_1 2 2 \Sigma^+ _ 7.38 _ _ false + 1 2 \Pi 1 2 \Sigma^+ _ 6.21 _ _ false + 1 2 \Pi 2 2 \Sigma^+ _ 7.38 _ _ false diff --git a/static/data/abs/no_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/no_TBE(FC)_aug-cc-pVTZ.dat index e1ad435a..206fd59e 100644 --- a/static/data/abs/no_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/no_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Sigma^+ _ 6.13 _ _ false - 1 1 A_1 2 2 \Sigma^+ _ 7.29 _ _ false + 1 2 \Pi 1 2 \Sigma^+ _ 6.13 _ _ false + 1 2 \Pi 2 2 \Sigma^+ _ 7.29 _ _ false diff --git a/static/data/abs/no_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/no_U-CC3_aug-cc-pVTZ.dat index 9442f115..4460d5b7 100644 --- a/static/data/abs/no_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/no_U-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Sigma^+ _ 6.13 _ _ false - 1 1 A_1 2 2 \Sigma^+ _ 7.30 _ _ false + 1 2 \Pi 1 2 \Sigma^+ _ 6.13 _ _ false + 1 2 \Pi 2 2 \Sigma^+ _ 7.30 _ _ false diff --git a/static/data/abs/no_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/no_U-CCSD_aug-cc-pVTZ.dat index af39c139..666e50d8 100644 --- a/static/data/abs/no_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/no_U-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Sigma^+ _ 6.23 _ _ false - 1 1 A_1 2 2 \Sigma^+ _ 7.40 _ _ false + 1 2 \Pi 1 2 \Sigma^+ _ 6.23 _ _ false + 1 2 \Pi 2 2 \Sigma^+ _ 7.40 _ _ false diff --git a/static/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat index 5947b4ae..ad8cbec7 100644 --- a/static/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Sigma^+ _ 4.13 _ _ false - 1 1 A_1 1 2 \Sigma^- _ 7.66 _ _ false + 1 2 \Pi 1 2 \Sigma^+ _ 4.13 _ _ false + 1 2 \Pi 1 2 \Sigma^- _ 7.66 _ _ false diff --git a/static/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat index 93f34fcd..321a1690 100644 --- a/static/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Sigma^+ _ 4.13 _ _ false - 1 1 A_1 1 2 \Sigma^- _ 7.76 _ _ false + 1 2 \Pi 1 2 \Sigma^+ _ 4.13 _ _ false + 1 2 \Pi 1 2 \Sigma^- _ 7.76 _ _ false diff --git a/static/data/abs/oh_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/oh_TBE(FC)_aug-cc-pVTZ.dat index eaad7fb3..d1f12452 100644 --- a/static/data/abs/oh_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/oh_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Sigma^+ _ 4.10 _ _ false - 1 1 A_1 1 2 \Sigma^- _ 8.02 _ _ false + 1 2 \Pi 1 2 \Sigma^+ _ 4.10 _ _ false + 1 2 \Pi 1 2 \Sigma^- _ 8.02 _ _ false diff --git a/static/data/abs/oh_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/oh_U-CC3_aug-cc-pVTZ.dat index 603ad180..686b81d0 100644 --- a/static/data/abs/oh_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/oh_U-CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Sigma^+ _ 4.13 _ _ false - 1 1 A_1 1 2 \Sigma^- _ 7.66 _ _ false + 1 2 \Pi 1 2 \Sigma^+ _ 4.13 _ _ false + 1 2 \Pi 1 2 \Sigma^- _ 7.66 _ _ false diff --git a/static/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat index 02f09111..1c8178f1 100644 --- a/static/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 \Sigma^+ _ 4.14 _ _ false - 1 1 A_1 1 2 \Sigma^- _ 7.75 _ _ false + 1 2 \Pi 1 2 \Sigma^+ _ 4.14 _ _ false + 1 2 \Pi 1 2 \Sigma^- _ 7.75 _ _ false diff --git a/static/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat index 2afa0b9b..5fe1473c 100644 --- a/static/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A_1 _ 2.77 _ _ false + 1 2 B_1 1 2 A_1 _ 2.77 _ _ false diff --git a/static/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat index d8abdcd0..bf051af9 100644 --- a/static/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A_1 _ 2.78 _ _ false + 1 2 B_1 1 2 A_1 _ 2.78 _ _ false diff --git a/static/data/abs/ph2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ph2_TBE(FC)_aug-cc-pVTZ.dat index 3bc8f919..5d365a32 100644 --- a/static/data/abs/ph2_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ph2_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A_1 _ 2.77 _ _ false + 1 2 B_1 1 2 A_1 _ 2.77 _ _ false diff --git a/static/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat index 08b15ac3..670bd054 100644 --- a/static/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A_1 _ 2.78 _ _ false + 1 2 B_1 1 2 A_1 _ 2.78 _ _ false diff --git a/static/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat index 0beb495e..cda2a1da 100644 --- a/static/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A_1 _ 2.81 _ _ false + 1 2 B_1 1 2 A_1 _ 2.81 _ _ false diff --git a/static/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat index c491401e..4304c945 100644 --- a/static/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A^{\prime\prime} _ 3.30 _ _ false - 1 1 A_1 2 2 A^{\prime\prime} _ 4.73 _ _ false - 1 1 A_1 1 2 A^\prime _ 6.24 _ _ false + 1 2 A^{\prime\prime} 2 2 A^{\prime\prime} _ 3.30 _ _ false + 1 2 A^{\prime\prime} 3 2 A^{\prime\prime} _ 4.73 _ _ false + 1 2 A^{\prime\prime} 1 2 A^\prime _ 6.24 _ _ false diff --git a/static/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat index 04a9a4c0..ff526947 100644 --- a/static/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A^{\prime\prime} _ 3.35 _ _ false - 1 1 A_1 2 2 A^{\prime\prime} _ 4.80 _ _ false - 1 1 A_1 1 2 A^\prime _ 6.32 _ _ false + 1 2 A^{\prime\prime} 2 2 A^{\prime\prime} _ 3.35 _ _ false + 1 2 A^{\prime\prime} 3 2 A^{\prime\prime} _ 4.80 _ _ false + 1 2 A^{\prime\prime} 1 2 A^\prime _ 6.32 _ _ false diff --git a/static/data/abs/vinyl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/vinyl_TBE(FC)_aug-cc-pVTZ.dat index fc13535c..01107499 100644 --- a/static/data/abs/vinyl_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/vinyl_TBE(FC)_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A^{\prime\prime} _ 3.26 _ _ false - 1 1 A_1 2 2 A^{\prime\prime} _ 4.69 _ _ false - 1 1 A_1 1 2 A^\prime _ 6.20 _ _ false + 1 2 A^{\prime\prime} 2 2 A^{\prime\prime} _ 3.26 _ _ false + 1 2 A^{\prime\prime} 3 2 A^{\prime\prime} _ 4.69 _ _ false + 1 2 A^{\prime\prime} 1 2 A^\prime _ 6.20 _ _ false diff --git a/static/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat index d4f4fd52..07ae7450 100644 --- a/static/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A^{\prime\prime} _ 3.34 _ _ false - 1 1 A_1 2 2 A^{\prime\prime} _ 4.76 _ _ false - 1 1 A_1 1 2 A^\prime _ 6.22 _ _ false + 1 2 A^{\prime\prime} 2 2 A^{\prime\prime} _ 3.34 _ _ false + 1 2 A^{\prime\prime} 3 2 A^{\prime\prime} _ 4.76 _ _ false + 1 2 A^{\prime\prime} 1 2 A^\prime _ 6.22 _ _ false diff --git a/static/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat index c1c091d7..ab1a43e8 100644 --- a/static/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 2 A^{\prime\prime} _ 3.51 _ _ false - 1 1 A_1 2 2 A^{\prime\prime} _ 4.91 _ _ false - 1 1 A_1 1 2 A^\prime _ 6.38 _ _ false + 1 2 A^{\prime\prime} 2 2 A^{\prime\prime} _ 3.51 _ _ false + 1 2 A^{\prime\prime} 3 2 A^{\prime\prime} _ 4.91 _ _ false + 1 2 A^{\prime\prime} 1 2 A^\prime _ 6.38 _ _ false